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 3k94_1_B DATA FIRST_RESID 2 DATA SEQUENCE IIHIVGGGPR ELLPDLRFYD GEDVXWVGVD RGTXTLLEAG FRPVRAFGDF DATA SEQUENCE DSLPAEDVVK LQQAFPDLDV WPAEKDKTDX EIALDWAVEQ TARXIRLFGA DATA SEQUENCE TGGRLDHLFG NVELLLKYAD RPIEIVDRQN VLTVHLPGTY TVXYDARYcY DATA SEQUENCE VSYIPVSETV AEFTLTGFKY PLTNXHISRG STLXISNELI QSSGTFSFSE DATA SEQUENCE GILXXIRSSD SScLL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.929 176.117 -0.313 0.000 1.063 2 I CA 0.000 61.162 61.300 -0.229 0.000 1.566 2 I CB 0.000 37.828 38.000 -0.286 0.000 1.214 3 I N 5.230 125.680 120.570 -0.200 0.000 2.330 3 I HA 0.334 4.502 4.170 -0.002 0.000 0.289 3 I C -0.399 175.722 176.117 0.008 0.000 1.001 3 I CA -0.304 60.919 61.300 -0.129 0.000 1.193 3 I CB 0.961 38.932 38.000 -0.048 0.000 1.345 3 I HN 0.455 nan 8.210 nan 0.000 0.461 4 H N 6.988 125.959 119.070 -0.164 0.000 2.581 4 H HA 0.488 5.043 4.556 -0.002 0.000 0.308 4 H C -0.523 174.920 175.328 0.192 0.000 1.040 4 H CA -0.755 55.257 56.048 -0.061 0.000 1.231 4 H CB 1.389 30.783 29.762 -0.614 0.000 1.396 4 H HN 0.412 nan 8.280 nan 0.000 0.467 5 I N 4.377 125.171 120.570 0.374 0.000 2.331 5 I HA 0.161 4.330 4.170 -0.002 0.000 0.292 5 I C -0.289 176.077 176.117 0.416 0.000 0.998 5 I CA -0.803 60.701 61.300 0.339 0.000 1.267 5 I CB 1.547 39.659 38.000 0.186 0.000 1.386 5 I HN 0.266 nan 8.210 nan 0.000 0.476 6 V N 6.008 126.157 119.914 0.391 0.000 2.350 6 V HA 0.505 4.624 4.120 -0.002 0.000 0.285 6 V C 0.690 176.909 176.094 0.207 0.000 1.014 6 V CA -0.424 62.077 62.300 0.334 0.000 0.831 6 V CB 1.055 33.056 31.823 0.296 0.000 1.000 6 V HN 0.930 nan 8.190 nan 0.000 0.433 7 G N 2.934 111.830 108.800 0.161 0.000 2.568 7 G HA2 0.527 4.486 3.960 -0.002 0.000 0.293 7 G HA3 0.527 4.486 3.960 -0.002 0.000 0.293 7 G C 0.714 175.661 174.900 0.078 0.000 1.347 7 G CA -0.073 45.084 45.100 0.095 0.000 1.039 7 G HN 0.883 nan 8.290 nan 0.000 0.523 8 G N -0.891 107.936 108.800 0.045 0.000 3.707 8 G HA2 0.477 4.436 3.960 -0.002 0.000 0.286 8 G HA3 0.477 4.436 3.960 -0.002 0.000 0.286 8 G C 0.748 175.677 174.900 0.048 0.000 1.112 8 G CA 0.458 45.584 45.100 0.044 0.000 0.861 8 G HN 0.840 nan 8.290 nan 0.000 0.534 9 G N 0.608 109.442 108.800 0.056 0.000 2.716 9 G HA2 0.404 4.363 3.960 -0.002 0.000 0.251 9 G HA3 0.404 4.363 3.960 -0.002 0.000 0.251 9 G C -2.249 172.689 174.900 0.064 0.000 1.224 9 G CA -0.853 44.289 45.100 0.070 0.000 0.891 9 G HN 0.089 nan 8.290 nan 0.000 0.561 10 P HA 0.044 nan 4.420 nan 0.000 0.263 10 P C 0.676 178.005 177.300 0.048 0.000 1.175 10 P CA 0.248 63.379 63.100 0.051 0.000 0.761 10 P CB 0.546 32.275 31.700 0.048 0.000 0.794 11 R N 2.708 123.232 120.500 0.040 0.000 2.200 11 R HA -0.078 4.260 4.340 -0.002 0.000 0.208 11 R C 1.870 178.192 176.300 0.037 0.000 1.033 11 R CA 0.764 56.885 56.100 0.036 0.000 1.000 11 R CB -0.093 30.221 30.300 0.023 0.000 0.906 11 R HN 0.604 nan 8.270 nan 0.000 0.462 12 E N 1.447 121.669 120.200 0.036 0.000 2.418 12 E HA -0.153 4.196 4.350 -0.002 0.000 0.197 12 E C 1.498 178.127 176.600 0.049 0.000 1.026 12 E CA 0.939 57.361 56.400 0.038 0.000 0.862 12 E CB -0.111 29.608 29.700 0.033 0.000 0.799 12 E HN 0.385 nan 8.360 nan 0.000 0.518 13 L N 0.659 121.914 121.223 0.054 0.000 2.492 13 L HA 0.166 4.505 4.340 -0.002 0.000 0.223 13 L C 1.248 178.169 176.870 0.084 0.000 1.132 13 L CA -0.024 54.855 54.840 0.064 0.000 0.850 13 L CB -0.248 41.845 42.059 0.056 0.000 0.966 13 L HN 0.011 nan 8.230 nan 0.000 0.454 14 L N 1.401 122.675 121.223 0.085 0.000 2.456 14 L HA 0.148 4.487 4.340 -0.002 0.000 0.272 14 L C -1.814 175.128 176.870 0.120 0.000 1.189 14 L CA -1.749 53.154 54.840 0.106 0.000 0.846 14 L CB -0.148 41.951 42.059 0.067 0.000 1.111 14 L HN -0.134 nan 8.230 nan 0.000 0.475 15 P HA 0.012 nan 4.420 nan 0.000 0.274 15 P C -0.924 176.493 177.300 0.195 0.000 1.260 15 P CA -0.518 62.716 63.100 0.223 0.000 0.793 15 P CB 0.388 32.308 31.700 0.367 0.000 1.048 16 D N 0.332 120.895 120.400 0.272 0.000 2.346 16 D HA 0.006 4.645 4.640 -0.002 0.000 0.260 16 D C 1.093 177.562 176.300 0.282 0.000 1.252 16 D CA 0.240 54.380 54.000 0.233 0.000 0.895 16 D CB -0.038 40.958 40.800 0.326 0.000 1.097 16 D HN 0.206 nan 8.370 nan 0.000 0.489 17 L N 3.737 125.028 121.223 0.113 0.000 2.275 17 L HA -0.078 4.260 4.340 -0.002 0.000 0.215 17 L C 2.353 179.419 176.870 0.328 0.000 1.119 17 L CA 0.506 55.455 54.840 0.182 0.000 0.790 17 L CB -0.189 41.798 42.059 -0.120 0.000 0.919 17 L HN 0.371 nan 8.230 nan 0.000 0.443 18 R N -0.365 120.188 120.500 0.088 0.000 2.159 18 R HA -0.155 4.184 4.340 -0.002 0.000 0.237 18 R C 1.804 178.063 176.300 -0.068 0.000 1.131 18 R CA 1.308 57.408 56.100 -0.000 0.000 0.982 18 R CB -0.247 29.861 30.300 -0.320 0.000 0.868 18 R HN 0.235 nan 8.270 nan 0.000 0.453 19 F N -1.758 118.305 119.950 0.189 0.000 2.780 19 F HA 0.039 4.565 4.527 -0.002 0.000 0.299 19 F C 0.803 176.545 175.800 -0.097 0.000 1.146 19 F CA 0.398 58.411 58.000 0.021 0.000 1.428 19 F CB 0.168 39.123 39.000 -0.075 0.000 1.115 19 F HN -0.036 nan 8.300 nan 0.000 0.583 20 Y N -1.067 119.463 120.300 0.383 0.000 2.555 20 Y HA 0.182 4.731 4.550 -0.002 0.000 0.259 20 Y C 0.410 176.594 175.900 0.472 0.000 1.179 20 Y CA -0.926 57.417 58.100 0.405 0.000 1.230 20 Y CB 0.078 38.713 38.460 0.292 0.000 1.146 20 Y HN -0.175 nan 8.280 nan 0.000 0.526 21 D N -0.008 120.692 120.400 0.500 0.000 2.229 21 D HA 0.601 5.240 4.640 -0.002 0.000 0.249 21 D C 0.151 176.535 176.300 0.139 0.000 1.027 21 D CA 0.088 54.309 54.000 0.367 0.000 0.923 21 D CB 1.473 42.414 40.800 0.236 0.000 1.174 21 D HN 0.300 nan 8.370 nan 0.000 0.443 22 G N 0.963 109.782 108.800 0.032 0.000 2.368 22 G HA2 0.194 4.152 3.960 -0.002 0.000 0.293 22 G HA3 0.194 4.152 3.960 -0.002 0.000 0.293 22 G C 0.101 174.973 174.900 -0.046 0.000 1.467 22 G CA -0.187 44.911 45.100 -0.003 0.000 0.804 22 G HN 0.476 nan 8.290 nan 0.000 0.535 23 E N -0.787 119.394 120.200 -0.032 0.000 2.338 23 E HA -0.086 4.263 4.350 -0.002 0.000 0.197 23 E C 0.947 177.513 176.600 -0.057 0.000 1.007 23 E CA 1.496 57.875 56.400 -0.035 0.000 0.849 23 E CB -0.010 29.680 29.700 -0.016 0.000 0.774 23 E HN 0.409 nan 8.360 nan 0.000 0.506 24 D N 0.950 121.304 120.400 -0.077 0.000 2.339 24 D HA 0.032 4.671 4.640 -0.002 0.000 0.217 24 D C 0.730 176.925 176.300 -0.176 0.000 1.050 24 D CA -0.192 53.748 54.000 -0.099 0.000 0.856 24 D CB 0.092 40.844 40.800 -0.080 0.000 0.922 24 D HN 0.055 nan 8.370 nan 0.000 0.518 28 V N 2.418 122.596 119.914 0.439 0.000 2.588 28 V HA 0.878 4.997 4.120 -0.002 0.000 0.304 28 V C 0.254 176.543 176.094 0.326 0.000 1.042 28 V CA -0.726 61.776 62.300 0.337 0.000 0.877 28 V CB 1.681 33.726 31.823 0.370 0.000 0.996 28 V HN 0.687 nan 8.190 nan 0.000 0.425 29 G N 2.554 111.498 108.800 0.240 0.000 2.367 29 G HA2 0.609 4.567 3.960 -0.002 0.000 0.314 29 G HA3 0.609 4.567 3.960 -0.002 0.000 0.314 29 G C -1.156 173.876 174.900 0.221 0.000 1.130 29 G CA -0.435 44.786 45.100 0.201 0.000 0.864 29 G HN 0.565 nan 8.290 nan 0.000 0.486 30 V N 3.066 123.085 119.914 0.175 0.000 2.525 30 V HA 0.384 4.503 4.120 -0.002 0.000 0.299 30 V C 0.034 176.180 176.094 0.086 0.000 1.034 30 V CA -0.384 62.005 62.300 0.149 0.000 0.863 30 V CB 1.292 33.182 31.823 0.113 0.000 0.999 30 V HN 1.014 nan 8.190 nan 0.000 0.423 31 D N 2.852 123.286 120.400 0.056 0.000 3.321 31 D HA -0.276 4.363 4.640 -0.002 0.000 0.178 31 D C 1.546 177.870 176.300 0.039 0.000 1.208 31 D CA 1.876 55.891 54.000 0.025 0.000 1.074 31 D CB -0.235 40.575 40.800 0.016 0.000 0.560 31 D HN 0.865 nan 8.370 nan 0.000 0.618 32 R N 1.210 121.735 120.500 0.043 0.000 2.323 32 R HA 0.226 4.565 4.340 -0.002 0.000 0.198 32 R C 1.932 178.265 176.300 0.055 0.000 0.988 32 R CA 1.431 57.562 56.100 0.052 0.000 1.041 32 R CB -0.619 29.709 30.300 0.046 0.000 0.926 32 R HN 0.356 nan 8.270 nan 0.000 0.476 33 G N 1.030 109.869 108.800 0.065 0.000 2.462 33 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.220 33 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.220 33 G C 0.499 175.446 174.900 0.077 0.000 1.121 33 G CA 0.907 46.054 45.100 0.078 0.000 0.758 33 G HN 0.345 nan 8.290 nan 0.000 0.559 37 L N 1.837 122.983 121.223 -0.128 0.000 2.012 37 L HA 0.020 4.359 4.340 -0.002 0.000 0.210 37 L C 2.454 179.236 176.870 -0.146 0.000 1.073 37 L CA 1.373 56.097 54.840 -0.193 0.000 0.748 37 L CB -0.520 41.515 42.059 -0.040 0.000 0.891 37 L HN 0.259 nan 8.230 nan 0.000 0.431 38 L N -0.206 121.028 121.223 0.017 0.000 2.042 38 L HA -0.217 4.121 4.340 -0.002 0.000 0.210 38 L C 2.744 179.571 176.870 -0.071 0.000 1.076 38 L CA 1.529 56.425 54.840 0.093 0.000 0.749 38 L CB -0.320 41.808 42.059 0.114 0.000 0.893 38 L HN 0.369 nan 8.230 nan 0.000 0.432 39 E N 0.117 120.240 120.200 -0.129 0.000 2.153 39 E HA -0.161 4.187 4.350 -0.002 0.000 0.194 39 E C 1.972 178.411 176.600 -0.268 0.000 0.988 39 E CA 1.227 57.528 56.400 -0.165 0.000 0.811 39 E CB -0.132 29.484 29.700 -0.141 0.000 0.746 39 E HN 0.571 nan 8.360 nan 0.000 0.466 40 A N -0.099 122.447 122.820 -0.456 0.000 2.208 40 A HA 0.262 4.581 4.320 -0.002 0.000 0.209 40 A C 1.680 178.822 177.584 -0.736 0.000 1.161 40 A CA 1.047 52.617 52.037 -0.779 0.000 0.782 40 A CB -0.204 17.945 19.000 -1.418 0.000 0.816 40 A HN 0.268 nan 8.150 nan 0.000 0.477 41 G N -1.701 106.879 108.800 -0.367 0.000 2.143 41 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.248 41 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.248 41 G C -0.188 174.808 174.900 0.159 0.000 0.991 41 G CA 0.221 45.273 45.100 -0.080 0.000 0.689 41 G HN 0.290 nan 8.290 nan 0.000 0.522 42 F N 0.297 120.198 119.950 -0.083 0.000 2.385 42 F HA 0.629 5.155 4.527 -0.002 0.000 0.336 42 F C 0.963 176.729 175.800 -0.057 0.000 1.100 42 F CA -2.065 55.856 58.000 -0.132 0.000 1.116 42 F CB 1.116 39.820 39.000 -0.493 0.000 1.166 42 F HN 0.056 nan 8.300 nan 0.000 0.511 43 R N 3.926 124.487 120.500 0.101 0.000 2.207 43 R HA 0.395 4.734 4.340 -0.002 0.000 0.334 43 R C -2.659 173.548 176.300 -0.155 0.000 1.013 43 R CA -1.677 54.241 56.100 -0.303 0.000 0.858 43 R CB 0.803 30.922 30.300 -0.302 0.000 1.094 43 R HN 0.267 nan 8.270 nan 0.000 0.457 44 P HA -0.058 nan 4.420 nan 0.000 0.268 44 P C 0.792 178.058 177.300 -0.056 0.000 1.204 44 P CA -0.196 62.895 63.100 -0.015 0.000 0.768 44 P CB 0.916 32.595 31.700 -0.035 0.000 0.842 45 V N 0.889 120.830 119.914 0.046 0.000 3.141 45 V HA 0.106 4.225 4.120 -0.002 0.000 0.265 45 V C 0.823 176.887 176.094 -0.049 0.000 1.126 45 V CA 0.974 63.289 62.300 0.025 0.000 1.141 45 V CB -1.009 30.883 31.823 0.114 0.000 0.743 45 V HN 0.529 nan 8.190 nan 0.000 0.492 46 R N -0.637 119.810 120.500 -0.088 0.000 2.664 46 R HA 0.684 5.023 4.340 -0.002 0.000 0.260 46 R C -1.609 174.578 176.300 -0.188 0.000 1.062 46 R CA 0.209 56.164 56.100 -0.242 0.000 0.902 46 R CB 1.809 31.775 30.300 -0.556 0.000 1.258 46 R HN 0.378 nan 8.270 nan 0.000 0.465 47 A N 2.873 125.514 122.820 -0.299 0.000 2.454 47 A HA 0.850 5.169 4.320 -0.002 0.000 0.302 47 A C -1.721 175.618 177.584 -0.408 0.000 1.079 47 A CA -0.523 51.406 52.037 -0.180 0.000 0.731 47 A CB 1.125 20.078 19.000 -0.077 0.000 1.299 47 A HN 0.424 nan 8.150 nan 0.000 0.413 48 F N 0.432 120.372 119.950 -0.017 0.000 2.547 48 F HA 0.739 5.265 4.527 -0.002 0.000 0.316 48 F C 0.678 176.444 175.800 -0.057 0.000 1.121 48 F CA 0.523 58.518 58.000 -0.008 0.000 0.911 48 F CB 2.686 41.680 39.000 -0.010 0.000 1.179 48 F HN 1.295 nan 8.300 nan 0.000 0.443 49 G N 2.019 110.860 108.800 0.068 0.000 2.347 49 G HA2 0.166 4.125 3.960 -0.002 0.000 0.477 49 G HA3 0.166 4.125 3.960 -0.002 0.000 0.477 49 G C -2.317 172.465 174.900 -0.198 0.000 1.349 49 G CA -1.185 43.893 45.100 -0.036 0.000 1.000 49 G HN 0.425 nan 8.290 nan 0.000 0.605 50 D N -0.743 119.555 120.400 -0.170 0.000 2.277 50 D HA 0.569 5.208 4.640 -0.002 0.000 0.250 50 D C 0.958 177.111 176.300 -0.244 0.000 1.032 50 D CA -0.562 53.309 54.000 -0.215 0.000 0.947 50 D CB 1.112 41.881 40.800 -0.051 0.000 1.159 50 D HN 0.194 nan 8.370 nan 0.000 0.460 51 F N 0.151 120.110 119.950 0.016 0.000 2.604 51 F HA -0.057 4.469 4.527 -0.002 0.000 0.298 51 F C 1.808 177.617 175.800 0.015 0.000 1.131 51 F CA 0.188 58.196 58.000 0.013 0.000 1.457 51 F CB 0.111 39.112 39.000 0.003 0.000 1.095 51 F HN 0.155 nan 8.300 nan 0.000 0.574 52 D N -0.349 120.139 120.400 0.147 0.000 2.309 52 D HA -0.113 4.526 4.640 -0.002 0.000 0.212 52 D C 1.963 178.306 176.300 0.073 0.000 0.968 52 D CA 0.939 54.997 54.000 0.096 0.000 0.882 52 D CB -0.215 40.626 40.800 0.067 0.000 0.918 52 D HN 0.094 nan 8.370 nan 0.000 0.503 53 S N -0.462 115.274 115.700 0.060 0.000 2.603 53 S HA 0.123 4.592 4.470 -0.002 0.000 0.220 53 S C 0.783 175.418 174.600 0.059 0.000 0.967 53 S CA 0.021 58.248 58.200 0.046 0.000 0.920 53 S CB 0.246 63.459 63.200 0.021 0.000 0.773 53 S HN 0.189 nan 8.310 nan 0.000 0.529 54 L N 1.167 122.443 121.223 0.087 0.000 2.333 54 L HA 0.562 4.901 4.340 -0.002 0.000 0.269 54 L C -2.801 174.113 176.870 0.074 0.000 1.010 54 L CA -2.802 52.091 54.840 0.088 0.000 0.818 54 L CB 0.594 42.729 42.059 0.128 0.000 1.306 54 L HN -0.237 nan 8.230 nan 0.000 0.430 55 P HA 0.076 nan 4.420 nan 0.000 0.269 55 P C 0.299 177.620 177.300 0.034 0.000 1.215 55 P CA -0.140 62.983 63.100 0.038 0.000 0.780 55 P CB 0.881 32.596 31.700 0.026 0.000 0.898 56 A N 2.644 125.478 122.820 0.022 0.000 1.908 56 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 56 A C 1.734 179.316 177.584 -0.003 0.000 1.181 56 A CA 1.904 53.946 52.037 0.008 0.000 0.627 56 A CB -1.153 17.848 19.000 0.001 0.000 0.818 56 A HN 0.623 nan 8.150 nan 0.000 0.445 57 E N 0.542 120.741 120.200 -0.003 0.000 2.204 57 E HA -0.133 4.216 4.350 -0.002 0.000 0.195 57 E C 1.284 177.878 176.600 -0.010 0.000 0.990 57 E CA 1.258 57.651 56.400 -0.011 0.000 0.821 57 E CB -0.286 29.409 29.700 -0.010 0.000 0.750 57 E HN 0.571 nan 8.360 nan 0.000 0.477 58 D N -0.129 120.274 120.400 0.006 0.000 2.149 58 D HA -0.056 4.583 4.640 -0.002 0.000 0.201 58 D C 1.908 178.223 176.300 0.024 0.000 0.972 58 D CA 0.585 54.595 54.000 0.017 0.000 0.835 58 D CB -0.038 40.784 40.800 0.036 0.000 0.966 58 D HN 0.054 nan 8.370 nan 0.000 0.476 59 V N 0.634 120.561 119.914 0.022 0.000 2.343 59 V HA -0.198 3.921 4.120 -0.002 0.000 0.247 59 V C 2.641 178.696 176.094 -0.065 0.000 1.051 59 V CA 0.982 63.276 62.300 -0.009 0.000 1.036 59 V CB -0.510 31.283 31.823 -0.051 0.000 0.654 59 V HN 0.056 nan 8.190 nan 0.000 0.451 60 V N -0.198 119.680 119.914 -0.060 0.000 2.332 60 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 60 V C 2.474 178.528 176.094 -0.067 0.000 1.055 60 V CA 2.099 64.357 62.300 -0.069 0.000 1.038 60 V CB -0.739 31.050 31.823 -0.056 0.000 0.651 60 V HN 0.530 nan 8.190 nan 0.000 0.450 61 K N -0.555 119.813 120.400 -0.053 0.000 2.097 61 K HA -0.087 4.232 4.320 -0.002 0.000 0.205 61 K C 2.177 178.726 176.600 -0.084 0.000 1.050 61 K CA 1.161 57.407 56.287 -0.069 0.000 0.938 61 K CB -0.268 32.199 32.500 -0.054 0.000 0.718 61 K HN 0.346 nan 8.250 nan 0.000 0.442 62 L N 1.545 122.750 121.223 -0.031 0.000 1.994 62 L HA -0.253 4.086 4.340 -0.002 0.000 0.208 62 L C 2.584 179.452 176.870 -0.004 0.000 1.071 62 L CA 1.949 56.804 54.840 0.025 0.000 0.745 62 L CB -0.420 41.715 42.059 0.126 0.000 0.892 62 L HN 0.242 nan 8.230 nan 0.000 0.431 63 Q N -0.185 119.592 119.800 -0.039 0.000 2.230 63 Q HA -0.275 4.064 4.340 -0.002 0.000 0.202 63 Q C 1.868 177.824 176.000 -0.074 0.000 0.963 63 Q CA 1.896 57.669 55.803 -0.051 0.000 0.866 63 Q CB -0.523 28.145 28.738 -0.117 0.000 0.931 63 Q HN 0.549 nan 8.270 nan 0.000 0.452 64 Q N 0.824 120.562 119.800 -0.103 0.000 2.030 64 Q HA -0.100 4.239 4.340 -0.002 0.000 0.204 64 Q C 2.023 177.913 176.000 -0.183 0.000 0.986 64 Q CA 2.597 58.328 55.803 -0.120 0.000 0.843 64 Q CB -0.940 27.730 28.738 -0.114 0.000 0.904 64 Q HN 0.446 nan 8.270 nan 0.000 0.420 65 A N -0.627 122.007 122.820 -0.310 0.000 1.877 65 A HA 0.010 4.329 4.320 -0.002 0.000 0.216 65 A C 0.313 177.472 177.584 -0.707 0.000 1.186 65 A CA 1.219 52.879 52.037 -0.628 0.000 0.620 65 A CB -0.281 18.133 19.000 -0.977 0.000 0.822 65 A HN 0.416 nan 8.150 nan 0.000 0.443 66 F N -1.422 118.526 119.950 -0.003 0.000 2.550 66 F HA 0.388 4.914 4.527 -0.002 0.000 0.348 66 F C -2.201 173.596 175.800 -0.006 0.000 1.219 66 F CA -2.494 55.509 58.000 0.004 0.000 1.203 66 F CB 1.037 40.049 39.000 0.020 0.000 1.436 66 F HN 0.017 nan 8.300 nan 0.000 0.541 67 P HA -0.152 nan 4.420 nan 0.000 0.219 67 P C 0.876 178.206 177.300 0.050 0.000 1.146 67 P CA 1.433 64.556 63.100 0.040 0.000 0.808 67 P CB 0.190 31.895 31.700 0.008 0.000 0.779 68 D N -1.660 118.787 120.400 0.079 0.000 2.358 68 D HA 0.004 4.643 4.640 -0.002 0.000 0.224 68 D C 0.570 176.895 176.300 0.041 0.000 1.123 68 D CA -0.313 53.715 54.000 0.046 0.000 0.833 68 D CB -0.834 39.991 40.800 0.042 0.000 0.946 68 D HN 0.150 nan 8.370 nan 0.000 0.505 69 L N 1.112 122.382 121.223 0.079 0.000 2.525 69 L HA -0.015 4.324 4.340 -0.002 0.000 0.278 69 L C -0.026 176.829 176.870 -0.026 0.000 1.218 69 L CA 0.331 55.192 54.840 0.035 0.000 0.878 69 L CB 0.552 42.671 42.059 0.100 0.000 1.127 69 L HN -0.082 nan 8.230 nan 0.000 0.492 70 D N 4.023 124.377 120.400 -0.076 0.000 2.393 70 D HA 0.254 4.893 4.640 -0.002 0.000 0.232 70 D C -0.703 175.469 176.300 -0.214 0.000 1.192 70 D CA -0.173 53.737 54.000 -0.149 0.000 0.882 70 D CB 0.756 41.507 40.800 -0.082 0.000 1.038 70 D HN 0.109 nan 8.370 nan 0.000 0.499 71 V N 4.220 123.967 119.914 -0.278 0.000 2.483 71 V HA 0.427 4.546 4.120 -0.002 0.000 0.295 71 V C -0.355 175.433 176.094 -0.510 0.000 1.035 71 V CA -0.803 61.318 62.300 -0.298 0.000 0.896 71 V CB 1.272 32.985 31.823 -0.183 0.000 0.986 71 V HN 0.459 nan 8.190 nan 0.000 0.447 72 W N 5.966 126.994 121.300 -0.453 0.000 2.475 72 W HA 0.534 5.193 4.660 -0.002 0.000 0.317 72 W C -2.152 174.265 176.519 -0.171 0.000 1.046 72 W CA -2.244 54.906 57.345 -0.324 0.000 1.215 72 W CB 1.174 30.362 29.460 -0.453 0.000 1.335 72 W HN 0.325 nan 8.180 nan 0.000 0.471 73 P HA 0.196 nan 4.420 nan 0.000 0.274 73 P C -0.219 177.136 177.300 0.093 0.000 1.237 73 P CA -0.207 62.901 63.100 0.014 0.000 0.793 73 P CB 0.762 32.465 31.700 0.005 0.000 0.977 74 A N 2.440 125.288 122.820 0.047 0.000 2.520 74 A HA 0.086 4.405 4.320 -0.002 0.000 0.235 74 A C 0.331 177.960 177.584 0.074 0.000 1.065 74 A CA 0.198 52.274 52.037 0.064 0.000 0.764 74 A CB -0.446 18.572 19.000 0.031 0.000 1.002 74 A HN 0.563 nan 8.150 nan 0.000 0.502 75 E N 1.196 121.442 120.200 0.077 0.000 2.207 75 E HA 0.268 4.617 4.350 -0.002 0.000 0.270 75 E C -0.723 175.908 176.600 0.051 0.000 0.927 75 E CA -0.977 55.466 56.400 0.071 0.000 0.799 75 E CB 1.492 31.242 29.700 0.084 0.000 1.172 75 E HN 0.559 nan 8.360 nan 0.000 0.404 76 K N 2.265 122.693 120.400 0.046 0.000 2.448 76 K HA -0.048 4.271 4.320 -0.002 0.000 0.278 76 K C -0.406 176.214 176.600 0.034 0.000 1.009 76 K CA 0.550 56.860 56.287 0.037 0.000 0.995 76 K CB 0.240 32.761 32.500 0.034 0.000 0.917 76 K HN 0.610 nan 8.250 nan 0.000 0.481 77 D N 1.065 121.483 120.400 0.030 0.000 3.077 77 D HA -0.155 4.484 4.640 -0.002 0.000 0.212 77 D C -0.548 175.767 176.300 0.025 0.000 1.125 77 D CA 1.385 55.401 54.000 0.026 0.000 0.970 77 D CB -0.440 40.375 40.800 0.024 0.000 1.110 77 D HN 0.532 nan 8.370 nan 0.000 0.419 78 K N 0.147 120.563 120.400 0.027 0.000 2.498 78 K HA 0.388 4.707 4.320 -0.002 0.000 0.254 78 K C 0.226 176.836 176.600 0.017 0.000 0.933 78 K CA -0.560 55.741 56.287 0.022 0.000 0.806 78 K CB 2.202 34.718 32.500 0.026 0.000 1.301 78 K HN 0.038 nan 8.250 nan 0.000 0.432 79 T N -1.245 113.311 114.554 0.004 0.000 2.828 79 T HA 0.187 4.536 4.350 -0.002 0.000 0.290 79 T C 0.331 175.019 174.700 -0.019 0.000 1.019 79 T CA -0.718 61.373 62.100 -0.015 0.000 1.031 79 T CB 0.671 69.516 68.868 -0.037 0.000 1.001 79 T HN 0.307 nan 8.240 nan 0.000 0.531 83 I N 0.466 120.952 120.570 -0.140 0.000 2.286 83 I HA 0.012 4.181 4.170 -0.002 0.000 0.248 83 I C 2.356 178.131 176.117 -0.571 0.000 1.115 83 I CA 1.708 62.884 61.300 -0.207 0.000 1.392 83 I CB -0.558 37.405 38.000 -0.062 0.000 1.065 83 I HN 0.175 nan 8.210 nan 0.000 0.418 84 A N 1.812 124.100 122.820 -0.887 0.000 1.877 84 A HA -0.184 4.135 4.320 -0.002 0.000 0.216 84 A C 2.320 179.655 177.584 -0.416 0.000 1.186 84 A CA 2.048 53.345 52.037 -1.233 0.000 0.620 84 A CB -0.946 17.608 19.000 -0.744 0.000 0.822 84 A HN 0.515 nan 8.150 nan 0.000 0.443 85 L N -0.001 121.072 121.223 -0.251 0.000 2.056 85 L HA -0.132 4.207 4.340 -0.002 0.000 0.207 85 L C 1.638 178.365 176.870 -0.240 0.000 1.078 85 L CA 2.380 57.110 54.840 -0.182 0.000 0.749 85 L CB -0.686 41.301 42.059 -0.120 0.000 0.901 85 L HN 0.326 nan 8.230 nan 0.000 0.433 86 D N -1.137 119.175 120.400 -0.147 0.000 2.133 86 D HA -0.288 4.351 4.640 -0.002 0.000 0.195 86 D C 1.719 177.956 176.300 -0.105 0.000 0.997 86 D CA 1.704 55.650 54.000 -0.090 0.000 0.840 86 D CB -0.390 40.422 40.800 0.019 0.000 0.947 86 D HN 0.630 nan 8.370 nan 0.000 0.452 87 W N 1.680 122.823 121.300 -0.262 0.000 2.408 87 W HA -0.000 4.659 4.660 -0.001 0.000 0.311 87 W C 2.442 178.855 176.519 -0.177 0.000 1.190 87 W CA 2.048 59.275 57.345 -0.198 0.000 1.321 87 W CB -0.541 28.831 29.460 -0.147 0.000 1.143 87 W HN -0.049 nan 8.180 nan 0.000 0.501 88 A N 0.771 123.460 122.820 -0.218 0.000 1.903 88 A HA -0.308 4.010 4.320 -0.002 0.000 0.219 88 A C 2.040 179.326 177.584 -0.496 0.000 1.191 88 A CA 3.289 55.055 52.037 -0.453 0.000 0.638 88 A CB -1.779 17.134 19.000 -0.145 0.000 0.823 88 A HN 0.757 nan 8.150 nan 0.000 0.451 89 V N -2.525 117.122 119.914 -0.446 0.000 3.383 89 V HA -0.074 4.045 4.120 -0.002 0.000 0.272 89 V C 1.318 177.202 176.094 -0.350 0.000 1.181 89 V CA 2.066 64.109 62.300 -0.429 0.000 1.171 89 V CB -0.864 30.581 31.823 -0.630 0.000 0.800 89 V HN 0.613 nan 8.190 nan 0.000 0.515 90 E N -0.238 119.719 120.200 -0.404 0.000 2.472 90 E HA 0.046 4.395 4.350 -0.002 0.000 0.196 90 E C 1.478 177.862 176.600 -0.360 0.000 1.033 90 E CA 0.004 56.205 56.400 -0.332 0.000 0.886 90 E CB 0.124 29.640 29.700 -0.306 0.000 0.944 90 E HN 0.574 nan 8.360 nan 0.000 0.492 91 Q N 0.080 119.602 119.800 -0.463 0.000 2.360 91 Q HA -0.015 4.324 4.340 -0.002 0.000 0.202 91 Q C 0.485 176.333 176.000 -0.252 0.000 0.915 91 Q CA 0.901 56.456 55.803 -0.413 0.000 0.943 91 Q CB 0.190 28.574 28.738 -0.589 0.000 1.064 91 Q HN 0.381 nan 8.270 nan 0.000 0.511 92 T N -2.030 112.396 114.554 -0.212 0.000 3.886 92 T HA -0.211 4.138 4.350 -0.002 0.000 0.371 92 T C 0.117 174.737 174.700 -0.134 0.000 0.760 92 T CA 0.393 62.406 62.100 -0.145 0.000 1.966 92 T CB -2.188 66.614 68.868 -0.110 0.000 1.793 92 T HN 0.393 nan 8.240 nan 0.000 0.798 93 A N 1.066 123.793 122.820 -0.155 0.000 2.340 93 A HA 0.730 5.049 4.320 -0.002 0.000 0.268 93 A C 0.807 178.336 177.584 -0.092 0.000 1.100 93 A CA -0.597 51.362 52.037 -0.129 0.000 0.803 93 A CB 0.709 19.619 19.000 -0.150 0.000 1.043 93 A HN 0.799 nan 8.150 nan 0.000 0.488 97 R N 6.056 126.560 120.500 0.007 0.000 2.494 97 R HA 0.773 5.112 4.340 -0.002 0.000 0.305 97 R C -1.340 174.760 176.300 -0.333 0.000 0.959 97 R CA -0.945 54.998 56.100 -0.262 0.000 0.864 97 R CB 2.248 32.255 30.300 -0.487 0.000 1.159 97 R HN 0.437 nan 8.270 nan 0.000 0.446 98 L N 3.954 124.922 121.223 -0.425 0.000 2.280 98 L HA 0.507 4.846 4.340 -0.002 0.000 0.287 98 L C -0.704 175.898 176.870 -0.448 0.000 1.023 98 L CA -0.501 54.175 54.840 -0.273 0.000 0.819 98 L CB 0.444 42.410 42.059 -0.155 0.000 1.212 98 L HN 0.405 nan 8.230 nan 0.000 0.420 99 F N 0.070 119.998 119.950 -0.037 0.000 2.497 99 F HA 0.596 5.122 4.527 -0.002 0.000 0.331 99 F C 1.302 177.103 175.800 0.002 0.000 1.060 99 F CA -0.411 57.566 58.000 -0.037 0.000 0.989 99 F CB 1.667 40.659 39.000 -0.012 0.000 1.245 99 F HN 0.642 nan 8.300 nan 0.000 0.486 100 G N 0.474 109.390 108.800 0.194 0.000 2.225 100 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.267 100 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.267 100 G C 0.464 175.403 174.900 0.065 0.000 1.024 100 G CA 0.454 45.624 45.100 0.116 0.000 0.784 100 G HN 1.131 nan 8.290 nan 0.000 0.507 101 A N -0.882 121.956 122.820 0.030 0.000 2.430 101 A HA 0.644 4.963 4.320 -0.002 0.000 0.243 101 A C 1.269 178.850 177.584 -0.005 0.000 1.254 101 A CA 1.533 53.569 52.037 -0.001 0.000 0.914 101 A CB 0.247 19.223 19.000 -0.040 0.000 0.998 101 A HN 1.582 nan 8.150 nan 0.000 0.515 102 T N -4.147 110.410 114.554 0.006 0.000 2.926 102 T HA 0.692 5.040 4.350 -0.002 0.000 0.289 102 T C 0.301 175.018 174.700 0.028 0.000 1.054 102 T CA -0.171 61.927 62.100 -0.005 0.000 1.015 102 T CB 1.449 70.300 68.868 -0.028 0.000 1.167 102 T HN 1.923 nan 8.240 nan 0.000 0.526 103 G N -0.931 107.881 108.800 0.020 0.000 2.746 103 G HA2 0.390 4.349 3.960 -0.002 0.000 0.685 103 G HA3 0.390 4.349 3.960 -0.002 0.000 0.685 103 G C 0.521 175.451 174.900 0.050 0.000 1.350 103 G CA 0.219 45.339 45.100 0.033 0.000 0.837 103 G HN 2.609 nan 8.290 nan 0.000 0.564 104 G N 0.253 109.077 108.800 0.039 0.000 2.536 104 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.280 104 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.280 104 G C 0.474 175.373 174.900 -0.002 0.000 1.152 104 G CA 0.908 46.027 45.100 0.033 0.000 0.970 104 G HN 1.525 nan 8.290 nan 0.000 0.549 105 R N 0.711 121.175 120.500 -0.060 0.000 2.370 105 R HA 0.390 4.729 4.340 -0.002 0.000 0.309 105 R C 1.683 177.915 176.300 -0.113 0.000 1.059 105 R CA -0.224 55.774 56.100 -0.171 0.000 0.981 105 R CB 0.366 30.407 30.300 -0.431 0.000 0.972 105 R HN 0.430 nan 8.270 nan 0.000 0.437 106 L N 2.517 123.736 121.223 -0.007 0.000 2.201 106 L HA -0.202 4.136 4.340 -0.002 0.000 0.212 106 L C 1.729 178.741 176.870 0.236 0.000 1.105 106 L CA 1.006 55.932 54.840 0.144 0.000 0.775 106 L CB -0.370 41.826 42.059 0.228 0.000 0.913 106 L HN 0.718 nan 8.230 nan 0.000 0.440 107 D N -1.269 119.175 120.400 0.074 0.000 2.218 107 D HA -0.231 4.408 4.640 -0.002 0.000 0.204 107 D C 1.698 178.110 176.300 0.185 0.000 0.976 107 D CA 1.424 55.489 54.000 0.109 0.000 0.853 107 D CB -0.519 40.289 40.800 0.013 0.000 0.939 107 D HN 0.463 nan 8.370 nan 0.000 0.481 108 H N -0.415 118.709 119.070 0.090 0.000 2.299 108 H HA -0.012 4.543 4.556 -0.002 0.000 0.302 108 H C 2.134 177.477 175.328 0.026 0.000 1.078 108 H CA 0.901 56.980 56.048 0.051 0.000 1.323 108 H CB 0.036 29.818 29.762 0.034 0.000 1.381 108 H HN 0.075 nan 8.280 nan 0.000 0.498 109 L N 0.441 121.737 121.223 0.121 0.000 2.042 109 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 109 L C 1.732 178.520 176.870 -0.136 0.000 1.076 109 L CA 1.567 56.367 54.840 -0.068 0.000 0.749 109 L CB -0.630 41.304 42.059 -0.208 0.000 0.893 109 L HN 0.096 nan 8.230 nan 0.000 0.432 110 F N -0.060 119.900 119.950 0.017 0.000 2.206 110 F HA 0.051 4.577 4.527 -0.002 0.000 0.298 110 F C 2.449 178.251 175.800 0.004 0.000 1.090 110 F CA 1.263 59.262 58.000 -0.001 0.000 1.323 110 F CB -1.199 37.795 39.000 -0.010 0.000 1.028 110 F HN 0.185 nan 8.300 nan 0.000 0.492 111 G N -0.025 108.885 108.800 0.185 0.000 2.418 111 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.217 111 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.217 111 G C 1.649 176.583 174.900 0.056 0.000 1.158 111 G CA 0.938 46.104 45.100 0.110 0.000 0.771 111 G HN 0.225 nan 8.290 nan 0.000 0.545 112 N N 0.446 119.166 118.700 0.033 0.000 2.166 112 N HA -0.105 4.634 4.740 -0.002 0.000 0.186 112 N C 2.314 177.807 175.510 -0.028 0.000 1.019 112 N CA 1.117 54.162 53.050 -0.008 0.000 0.856 112 N CB -0.494 37.975 38.487 -0.030 0.000 0.993 112 N HN 0.198 nan 8.380 nan 0.000 0.426 113 V N 1.987 121.873 119.914 -0.048 0.000 2.407 113 V HA -0.150 3.968 4.120 -0.002 0.000 0.248 113 V C 2.137 178.221 176.094 -0.017 0.000 1.055 113 V CA 1.371 63.636 62.300 -0.058 0.000 1.049 113 V CB -0.345 31.422 31.823 -0.092 0.000 0.662 113 V HN 0.235 nan 8.190 nan 0.000 0.455 114 E N 0.082 120.290 120.200 0.014 0.000 2.153 114 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 114 E C 2.200 178.789 176.600 -0.019 0.000 0.988 114 E CA 1.043 57.446 56.400 0.005 0.000 0.811 114 E CB -0.305 29.407 29.700 0.020 0.000 0.746 114 E HN 0.520 nan 8.360 nan 0.000 0.466 115 L N 0.052 121.274 121.223 -0.001 0.000 2.017 115 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 115 L C 2.393 179.300 176.870 0.062 0.000 1.073 115 L CA 0.613 55.469 54.840 0.028 0.000 0.745 115 L CB -0.393 41.705 42.059 0.065 0.000 0.894 115 L HN 0.128 nan 8.230 nan 0.000 0.432 116 L N -0.568 120.670 121.223 0.025 0.000 2.042 116 L HA -0.243 4.096 4.340 -0.002 0.000 0.210 116 L C 2.367 179.237 176.870 -0.001 0.000 1.076 116 L CA 1.753 56.600 54.840 0.012 0.000 0.749 116 L CB -0.688 41.341 42.059 -0.050 0.000 0.893 116 L HN 0.159 nan 8.230 nan 0.000 0.432 117 L N -0.848 120.358 121.223 -0.027 0.000 2.046 117 L HA -0.246 4.093 4.340 -0.002 0.000 0.208 117 L C 2.595 179.424 176.870 -0.067 0.000 1.077 117 L CA 1.389 56.207 54.840 -0.036 0.000 0.747 117 L CB -0.586 41.453 42.059 -0.033 0.000 0.896 117 L HN 0.290 nan 8.230 nan 0.000 0.432 118 K N 0.133 120.453 120.400 -0.133 0.000 2.063 118 K HA -0.212 4.107 4.320 -0.002 0.000 0.208 118 K C 0.741 177.122 176.600 -0.365 0.000 1.048 118 K CA 1.624 57.734 56.287 -0.294 0.000 0.928 118 K CB -0.061 32.167 32.500 -0.453 0.000 0.713 118 K HN 0.223 nan 8.250 nan 0.000 0.442 119 Y N 0.014 120.294 120.300 -0.033 0.000 2.801 119 Y HA 0.345 4.894 4.550 -0.002 0.000 0.318 119 Y C 1.189 177.068 175.900 -0.034 0.000 1.073 119 Y CA -0.260 57.819 58.100 -0.035 0.000 1.360 119 Y CB 0.174 38.605 38.460 -0.049 0.000 1.220 119 Y HN 0.130 nan 8.280 nan 0.000 0.536 120 A N 0.181 123.039 122.820 0.063 0.000 2.024 120 A HA -0.229 4.089 4.320 -0.002 0.000 0.220 120 A C 1.893 179.516 177.584 0.065 0.000 1.164 120 A CA 2.077 54.138 52.037 0.040 0.000 0.643 120 A CB -0.345 18.676 19.000 0.036 0.000 0.806 120 A HN 0.558 nan 8.150 nan 0.000 0.451 121 D N -0.787 119.664 120.400 0.085 0.000 2.349 121 D HA -0.031 4.607 4.640 -0.002 0.000 0.224 121 D C 0.438 176.784 176.300 0.078 0.000 1.029 121 D CA 0.128 54.182 54.000 0.090 0.000 0.879 121 D CB -0.134 40.712 40.800 0.077 0.000 0.906 121 D HN 0.217 nan 8.370 nan 0.000 0.528 122 R N 0.887 121.428 120.500 0.068 0.000 2.540 122 R HA 0.441 4.779 4.340 -0.002 0.000 0.287 122 R C -2.576 173.729 176.300 0.009 0.000 0.980 122 R CA -2.445 53.670 56.100 0.025 0.000 0.966 122 R CB -0.229 30.063 30.300 -0.014 0.000 1.106 122 R HN -0.044 nan 8.270 nan 0.000 0.480 123 P HA 0.319 nan 4.420 nan 0.000 0.268 123 P C -0.591 176.691 177.300 -0.030 0.000 1.541 123 P CA 0.121 63.225 63.100 0.007 0.000 1.093 123 P CB 0.010 31.725 31.700 0.026 0.000 1.551 124 I N 1.963 122.501 120.570 -0.054 0.000 2.498 124 I HA 0.359 4.528 4.170 -0.002 0.000 0.290 124 I C 0.315 176.372 176.117 -0.100 0.000 1.032 124 I CA -0.728 60.526 61.300 -0.077 0.000 1.073 124 I CB 2.631 40.586 38.000 -0.076 0.000 1.251 124 I HN 0.082 nan 8.210 nan 0.000 0.426 125 E N 5.958 126.085 120.200 -0.122 0.000 2.212 125 E HA 0.578 4.927 4.350 -0.002 0.000 0.268 125 E C -1.049 175.414 176.600 -0.228 0.000 0.902 125 E CA -0.801 55.504 56.400 -0.158 0.000 0.779 125 E CB 3.005 32.619 29.700 -0.144 0.000 1.172 125 E HN 0.425 nan 8.360 nan 0.000 0.409 126 I N 2.620 123.060 120.570 -0.216 0.000 2.342 126 I HA 0.235 4.404 4.170 -0.002 0.000 0.291 126 I C -0.622 175.329 176.117 -0.277 0.000 1.010 126 I CA -0.714 60.437 61.300 -0.248 0.000 1.308 126 I CB 1.148 39.038 38.000 -0.183 0.000 1.400 126 I HN 0.158 nan 8.210 nan 0.000 0.488 127 V N 5.461 125.141 119.914 -0.390 0.000 2.638 127 V HA 0.442 4.560 4.120 -0.002 0.000 0.306 127 V C -0.697 175.304 176.094 -0.154 0.000 1.052 127 V CA -0.585 61.523 62.300 -0.320 0.000 0.885 127 V CB 1.943 33.412 31.823 -0.590 0.000 0.999 127 V HN 0.850 nan 8.190 nan 0.000 0.424 128 D N 3.303 123.701 120.400 -0.003 0.000 2.732 128 D HA 0.312 4.950 4.640 -0.002 0.000 0.292 128 D C 0.993 177.380 176.300 0.146 0.000 1.135 128 D CA -0.903 53.146 54.000 0.082 0.000 1.071 128 D CB 0.932 41.762 40.800 0.050 0.000 1.457 128 D HN 0.381 nan 8.370 nan 0.000 0.547 129 R N -0.855 119.728 120.500 0.139 0.000 2.249 129 R HA -0.118 4.220 4.340 -0.002 0.000 0.230 129 R C 0.978 177.367 176.300 0.149 0.000 1.121 129 R CA 1.439 57.628 56.100 0.147 0.000 0.997 129 R CB -0.400 29.966 30.300 0.110 0.000 0.867 129 R HN 0.481 nan 8.270 nan 0.000 0.465 130 Q N -0.545 119.352 119.800 0.161 0.000 2.113 130 Q HA 0.277 4.615 4.340 -0.002 0.000 0.225 130 Q C -0.751 175.402 176.000 0.254 0.000 0.786 130 Q CA -0.210 55.703 55.803 0.183 0.000 0.989 130 Q CB 1.082 29.893 28.738 0.123 0.000 1.174 130 Q HN 0.308 nan 8.270 nan 0.000 0.470 131 N N -0.002 118.832 118.700 0.223 0.000 2.396 131 N HA 0.346 5.084 4.740 -0.002 0.000 0.275 131 N C -1.888 173.581 175.510 -0.068 0.000 1.218 131 N CA -0.295 52.787 53.050 0.053 0.000 0.812 131 N CB 3.053 41.529 38.487 -0.018 0.000 1.592 131 N HN -0.148 nan 8.380 nan 0.000 0.480 132 V N 2.005 121.731 119.914 -0.313 0.000 2.577 132 V HA 0.582 4.701 4.120 -0.002 0.000 0.303 132 V C -1.267 174.682 176.094 -0.242 0.000 1.042 132 V CA -0.610 61.522 62.300 -0.280 0.000 0.872 132 V CB 1.660 33.272 31.823 -0.350 0.000 0.998 132 V HN 0.588 nan 8.190 nan 0.000 0.423 133 L N 7.083 128.193 121.223 -0.189 0.000 2.341 133 L HA 0.971 5.310 4.340 -0.002 0.000 0.278 133 L C -0.307 176.470 176.870 -0.155 0.000 1.005 133 L CA 0.143 54.881 54.840 -0.170 0.000 0.818 133 L CB 2.228 44.187 42.059 -0.166 0.000 1.259 133 L HN 0.937 nan 8.230 nan 0.000 0.418 134 T N 1.722 116.190 114.554 -0.143 0.000 2.900 134 T HA 0.692 5.041 4.350 -0.002 0.000 0.303 134 T C -0.659 173.877 174.700 -0.274 0.000 1.142 134 T CA -0.619 61.360 62.100 -0.202 0.000 1.007 134 T CB 1.693 70.472 68.868 -0.148 0.000 1.156 134 T HN 0.590 nan 8.240 nan 0.000 0.490 135 V N -0.630 119.033 119.914 -0.417 0.000 2.864 135 V HA 0.919 5.038 4.120 -0.002 0.000 0.314 135 V C -1.451 174.325 176.094 -0.530 0.000 1.073 135 V CA -0.970 61.141 62.300 -0.316 0.000 0.956 135 V CB 1.387 33.128 31.823 -0.137 0.000 1.023 135 V HN 1.169 nan 8.190 nan 0.000 0.435 136 H N 2.206 121.329 119.070 0.089 0.000 2.894 136 H HA 0.746 5.301 4.556 -0.002 0.000 0.367 136 H C -0.682 174.889 175.328 0.404 0.000 1.144 136 H CA -0.592 55.553 56.048 0.161 0.000 1.180 136 H CB 1.937 31.759 29.762 0.100 0.000 1.758 136 H HN 0.757 nan 8.280 nan 0.000 0.541 137 L N 2.530 124.036 121.223 0.473 0.000 2.448 137 L HA 0.450 4.789 4.340 -0.002 0.000 0.258 137 L C -2.078 174.926 176.870 0.224 0.000 1.104 137 L CA -2.208 52.873 54.840 0.401 0.000 0.800 137 L CB 0.648 42.840 42.059 0.221 0.000 1.241 137 L HN 0.369 nan 8.230 nan 0.000 0.472 138 P HA 0.192 nan 4.420 nan 0.000 0.266 138 P C -0.196 176.836 177.300 -0.448 0.000 1.193 138 P CA 0.313 63.042 63.100 -0.619 0.000 0.770 138 P CB 0.607 32.184 31.700 -0.205 0.000 0.836 139 G N 0.577 108.987 108.800 -0.649 0.000 2.343 139 G HA2 0.296 4.255 3.960 -0.002 0.000 0.289 139 G HA3 0.296 4.255 3.960 -0.002 0.000 0.289 139 G C -1.597 172.864 174.900 -0.731 0.000 1.295 139 G CA -0.562 44.172 45.100 -0.610 0.000 0.869 139 G HN 0.410 nan 8.290 nan 0.000 0.522 140 T N 0.475 114.535 114.554 -0.823 0.000 2.829 140 T HA 0.715 5.064 4.350 -0.002 0.000 0.280 140 T C -1.434 172.699 174.700 -0.945 0.000 0.999 140 T CA -0.045 61.656 62.100 -0.666 0.000 0.983 140 T CB 1.173 69.816 68.868 -0.375 0.000 0.968 140 T HN 0.432 nan 8.240 nan 0.000 0.446 141 Y N 0.781 120.738 120.300 -0.572 0.000 2.512 141 Y HA 0.531 5.080 4.550 -0.002 0.000 0.348 141 Y C 0.916 176.591 175.900 -0.374 0.000 0.990 141 Y CA -1.168 56.582 58.100 -0.585 0.000 1.033 141 Y CB 1.688 39.477 38.460 -1.118 0.000 1.259 141 Y HN 0.683 nan 8.280 nan 0.000 0.461 142 T N -0.761 113.805 114.554 0.019 0.000 2.918 142 T HA 0.838 5.187 4.350 -0.002 0.000 0.283 142 T C -0.440 174.402 174.700 0.237 0.000 1.001 142 T CA -0.487 61.675 62.100 0.102 0.000 1.041 142 T CB 1.332 70.246 68.868 0.077 0.000 1.028 142 T HN 0.412 nan 8.240 nan 0.000 0.511 146 D N 4.193 124.059 120.400 -0.889 0.000 2.736 146 D HA 0.524 5.162 4.640 -0.002 0.000 0.243 146 D C 0.300 176.116 176.300 -0.807 0.000 1.304 146 D CA 0.363 53.996 54.000 -0.611 0.000 0.934 146 D CB 2.209 42.946 40.800 -0.106 0.000 1.382 146 D HN 0.830 nan 8.370 nan 0.000 0.571 147 A N 4.241 126.667 122.820 -0.656 0.000 2.024 147 A HA -0.187 4.132 4.320 -0.002 0.000 0.220 147 A C 1.799 179.145 177.584 -0.397 0.000 1.164 147 A CA 1.176 52.968 52.037 -0.407 0.000 0.643 147 A CB -0.210 18.682 19.000 -0.180 0.000 0.806 147 A HN 0.654 nan 8.150 nan 0.000 0.451 148 R N -2.152 118.025 120.500 -0.537 0.000 2.280 148 R HA -0.002 4.337 4.340 -0.002 0.000 0.207 148 R C -0.741 174.970 176.300 -0.981 0.000 1.043 148 R CA 0.564 56.177 56.100 -0.812 0.000 1.006 148 R CB -0.115 29.523 30.300 -1.104 0.000 0.885 148 R HN 0.596 nan 8.270 nan 0.000 0.467 149 Y N -2.079 118.106 120.300 -0.191 0.000 2.354 149 Y HA 0.211 4.760 4.550 -0.002 0.000 0.330 149 Y C 0.463 176.203 175.900 -0.265 0.000 1.011 149 Y CA -1.518 56.471 58.100 -0.185 0.000 1.099 149 Y CB 1.277 39.668 38.460 -0.115 0.000 1.179 149 Y HN -0.157 nan 8.280 nan 0.000 0.442 150 c N 0.884 119.305 118.600 -0.299 0.000 2.611 150 c HA 0.211 4.780 4.570 -0.002 0.000 0.282 150 c C 0.048 173.911 174.090 -0.379 0.000 1.321 150 c CA 0.024 56.063 56.329 -0.483 0.000 1.747 150 c CB -0.537 41.438 42.510 -0.890 0.000 2.124 150 c HN 0.659 nan 8.230 nan 0.000 0.531 151 Y N 0.263 120.619 120.300 0.094 0.000 2.420 151 Y HA 0.643 5.191 4.550 -0.002 0.000 0.334 151 Y C -0.082 175.838 175.900 0.032 0.000 1.094 151 Y CA -1.070 57.071 58.100 0.069 0.000 1.126 151 Y CB 0.531 39.020 38.460 0.049 0.000 1.217 151 Y HN -0.246 nan 8.280 nan 0.000 0.462 152 V N 1.916 121.940 119.914 0.182 0.000 2.588 152 V HA 0.635 4.754 4.120 -0.002 0.000 0.304 152 V C -0.698 175.323 176.094 -0.122 0.000 1.042 152 V CA -0.814 61.481 62.300 -0.008 0.000 0.877 152 V CB 1.865 33.745 31.823 0.095 0.000 0.996 152 V HN 0.839 nan 8.190 nan 0.000 0.425 153 S N 3.173 118.678 115.700 -0.325 0.000 2.536 153 S HA 0.793 5.262 4.470 -0.002 0.000 0.287 153 S C -1.532 172.730 174.600 -0.564 0.000 1.101 153 S CA -0.567 57.452 58.200 -0.301 0.000 0.950 153 S CB 1.487 64.591 63.200 -0.160 0.000 1.056 153 S HN 0.548 nan 8.310 nan 0.000 0.481 154 Y N 1.459 121.652 120.300 -0.179 0.000 2.364 154 Y HA 0.632 5.180 4.550 -0.002 0.000 0.340 154 Y C -0.093 175.639 175.900 -0.280 0.000 0.975 154 Y CA -0.798 57.130 58.100 -0.286 0.000 1.089 154 Y CB 1.045 39.260 38.460 -0.409 0.000 1.192 154 Y HN 0.471 nan 8.280 nan 0.000 0.454 155 I N 5.958 126.451 120.570 -0.128 0.000 2.466 155 I HA 0.341 4.509 4.170 -0.002 0.000 0.289 155 I C -2.484 173.524 176.117 -0.181 0.000 1.026 155 I CA -2.376 58.837 61.300 -0.146 0.000 1.078 155 I CB 2.399 40.333 38.000 -0.110 0.000 1.249 155 I HN 0.363 nan 8.210 nan 0.000 0.429 156 P HA 0.093 nan 4.420 nan 0.000 0.271 156 P C 0.382 177.598 177.300 -0.140 0.000 1.220 156 P CA -0.062 62.906 63.100 -0.221 0.000 0.768 156 P CB 2.024 33.588 31.700 -0.226 0.000 0.848 157 V N 2.151 121.993 119.914 -0.119 0.000 2.575 157 V HA -0.050 4.069 4.120 -0.002 0.000 0.242 157 V C 1.529 177.590 176.094 -0.056 0.000 1.045 157 V CA 1.469 63.727 62.300 -0.069 0.000 1.065 157 V CB -0.558 31.237 31.823 -0.048 0.000 0.717 157 V HN 0.672 nan 8.190 nan 0.000 0.467 158 S N -0.069 115.597 115.700 -0.057 0.000 2.624 158 S HA 0.126 4.595 4.470 -0.002 0.000 0.263 158 S C 0.954 175.522 174.600 -0.054 0.000 1.287 158 S CA -0.147 58.030 58.200 -0.037 0.000 0.990 158 S CB 1.201 64.393 63.200 -0.013 0.000 0.950 158 S HN 0.278 nan 8.310 nan 0.000 0.561 159 E N 0.768 120.947 120.200 -0.035 0.000 2.118 159 E HA -0.030 4.318 4.350 -0.002 0.000 0.195 159 E C 0.988 177.551 176.600 -0.062 0.000 0.992 159 E CA 1.637 58.014 56.400 -0.038 0.000 0.804 159 E CB -0.239 29.452 29.700 -0.015 0.000 0.741 159 E HN 0.903 nan 8.360 nan 0.000 0.458 160 T N -3.696 110.822 114.554 -0.061 0.000 2.896 160 T HA 0.644 4.993 4.350 -0.002 0.000 0.297 160 T C -0.920 173.711 174.700 -0.116 0.000 1.108 160 T CA -1.003 61.025 62.100 -0.120 0.000 1.004 160 T CB 1.865 70.698 68.868 -0.059 0.000 1.159 160 T HN -0.216 nan 8.240 nan 0.000 0.499 161 V N 1.710 121.503 119.914 -0.202 0.000 2.482 161 V HA 0.762 4.880 4.120 -0.002 0.000 0.295 161 V C 0.318 176.383 176.094 -0.048 0.000 1.026 161 V CA -0.726 61.495 62.300 -0.132 0.000 0.856 161 V CB 1.089 32.720 31.823 -0.320 0.000 1.001 161 V HN 1.367 nan 8.190 nan 0.000 0.424 162 A N 3.216 126.122 122.820 0.143 0.000 2.295 162 A HA 0.748 5.067 4.320 -0.002 0.000 0.318 162 A C 0.530 178.276 177.584 0.271 0.000 1.134 162 A CA -0.345 51.829 52.037 0.229 0.000 0.827 162 A CB 0.202 19.347 19.000 0.242 0.000 1.136 162 A HN 1.030 nan 8.150 nan 0.000 0.493 163 E N -0.773 119.572 120.200 0.242 0.000 2.269 163 E HA -0.234 4.115 4.350 -0.002 0.000 0.223 163 E C -0.785 175.960 176.600 0.242 0.000 1.244 163 E CA 0.419 56.937 56.400 0.197 0.000 0.713 163 E CB -1.469 28.314 29.700 0.138 0.000 1.178 163 E HN 0.515 nan 8.360 nan 0.000 0.370 164 F N 1.207 121.214 119.950 0.095 0.000 2.543 164 F HA 0.132 4.657 4.527 -0.002 0.000 0.375 164 F C 0.417 176.236 175.800 0.032 0.000 1.075 164 F CA 0.529 58.569 58.000 0.066 0.000 1.225 164 F CB 0.864 39.835 39.000 -0.048 0.000 1.099 164 F HN -0.180 nan 8.300 nan 0.000 0.561 165 T N 7.587 121.800 114.554 -0.568 0.000 2.921 165 T HA 0.544 4.893 4.350 -0.002 0.000 0.297 165 T C -0.742 173.643 174.700 -0.525 0.000 1.013 165 T CA -0.624 61.228 62.100 -0.413 0.000 0.990 165 T CB 1.232 70.005 68.868 -0.158 0.000 1.023 165 T HN 0.428 nan 8.240 nan 0.000 0.447 166 L N 3.027 124.020 121.223 -0.383 0.000 2.346 166 L HA 0.799 5.138 4.340 -0.002 0.000 0.274 166 L C 0.384 177.284 176.870 0.050 0.000 1.007 166 L CA -0.933 53.783 54.840 -0.208 0.000 0.818 166 L CB 2.143 44.004 42.059 -0.329 0.000 1.284 166 L HN 0.752 nan 8.230 nan 0.000 0.424 167 T N -2.133 112.549 114.554 0.213 0.000 2.876 167 T HA 0.643 4.992 4.350 -0.002 0.000 0.289 167 T C 0.544 175.407 174.700 0.272 0.000 1.014 167 T CA 0.035 62.253 62.100 0.196 0.000 0.986 167 T CB 1.869 70.792 68.868 0.092 0.000 1.021 167 T HN 0.976 nan 8.240 nan 0.000 0.458 168 G N 1.163 110.053 108.800 0.150 0.000 2.157 168 G HA2 -0.163 3.795 3.960 -0.002 0.000 0.239 168 G HA3 -0.163 3.795 3.960 -0.002 0.000 0.239 168 G C -0.276 174.535 174.900 -0.149 0.000 0.982 168 G CA -0.234 44.853 45.100 -0.022 0.000 0.650 168 G HN 0.718 nan 8.290 nan 0.000 0.527 169 F N -0.103 119.874 119.950 0.044 0.000 2.497 169 F HA 0.625 5.150 4.527 -0.002 0.000 0.331 169 F C 1.555 177.337 175.800 -0.031 0.000 1.060 169 F CA -0.401 57.620 58.000 0.035 0.000 0.989 169 F CB 1.249 40.304 39.000 0.092 0.000 1.245 169 F HN -0.054 nan 8.300 nan 0.000 0.486 170 K N 0.628 121.065 120.400 0.060 0.000 2.020 170 K HA -0.162 4.157 4.320 -0.002 0.000 0.212 170 K C -0.533 175.937 176.600 -0.217 0.000 1.050 170 K CA 1.646 57.804 56.287 -0.215 0.000 0.929 170 K CB -0.175 32.011 32.500 -0.524 0.000 0.714 170 K HN 0.508 nan 8.250 nan 0.000 0.443 171 Y N 1.511 121.921 120.300 0.183 0.000 2.331 171 Y HA 0.350 4.899 4.550 -0.002 0.000 0.338 171 Y C -2.240 173.732 175.900 0.120 0.000 0.976 171 Y CA -3.599 54.577 58.100 0.126 0.000 1.137 171 Y CB 1.016 39.539 38.460 0.105 0.000 1.172 171 Y HN 0.150 nan 8.280 nan 0.000 0.478 172 P HA 0.460 nan 4.420 nan 0.000 0.286 172 P C -1.037 176.323 177.300 0.099 0.000 1.261 172 P CA -0.439 62.746 63.100 0.142 0.000 0.821 172 P CB 1.800 33.566 31.700 0.109 0.000 1.013 173 L N 1.683 122.927 121.223 0.034 0.000 2.436 173 L HA 0.532 4.871 4.340 -0.002 0.000 0.268 173 L C -0.464 176.381 176.870 -0.042 0.000 0.974 173 L CA -0.214 54.630 54.840 0.006 0.000 0.826 173 L CB 2.598 44.659 42.059 0.003 0.000 1.291 173 L HN 0.304 nan 8.230 nan 0.000 0.406 174 T N 1.645 116.196 114.554 -0.004 0.000 2.928 174 T HA 0.419 4.768 4.350 -0.002 0.000 0.296 174 T C -0.472 174.240 174.700 0.020 0.000 1.000 174 T CA -0.662 61.431 62.100 -0.011 0.000 0.989 174 T CB 1.516 70.386 68.868 0.003 0.000 1.005 174 T HN 0.722 nan 8.240 nan 0.000 0.442 178 I N 4.177 124.454 120.570 -0.489 0.000 2.389 178 I HA 0.391 4.560 4.170 -0.002 0.000 0.288 178 I C -0.395 175.449 176.117 -0.455 0.000 0.999 178 I CA -0.502 60.572 61.300 -0.377 0.000 1.129 178 I CB 1.839 39.634 38.000 -0.342 0.000 1.288 178 I HN 0.482 nan 8.210 nan 0.000 0.444 179 S N 5.876 121.414 115.700 -0.271 0.000 2.454 179 S HA 0.451 4.920 4.470 -0.002 0.000 0.306 179 S C -0.140 174.386 174.600 -0.123 0.000 1.100 179 S CA -0.722 57.376 58.200 -0.170 0.000 1.087 179 S CB 1.720 64.882 63.200 -0.063 0.000 1.019 179 S HN 0.526 nan 8.310 nan 0.000 0.480 180 R N 1.065 121.500 120.500 -0.109 0.000 2.590 180 R HA 0.383 4.722 4.340 -0.002 0.000 0.274 180 R C 1.404 177.666 176.300 -0.063 0.000 1.061 180 R CA 1.504 57.550 56.100 -0.090 0.000 1.081 180 R CB -0.027 30.225 30.300 -0.079 0.000 0.984 180 R HN 1.009 nan 8.270 nan 0.000 0.448 181 G N 1.132 109.897 108.800 -0.058 0.000 2.579 181 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.222 181 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.222 181 G C 0.890 175.765 174.900 -0.041 0.000 1.201 181 G CA 0.618 45.691 45.100 -0.044 0.000 0.710 181 G HN 0.611 nan 8.290 nan 0.000 0.516 182 S N 0.143 115.818 115.700 -0.043 0.000 2.362 182 S HA 0.198 4.667 4.470 -0.002 0.000 0.221 182 S C 1.140 175.711 174.600 -0.048 0.000 1.032 182 S CA 2.118 60.296 58.200 -0.036 0.000 0.973 182 S CB -0.078 63.108 63.200 -0.024 0.000 0.849 182 S HN 0.695 nan 8.310 nan 0.000 0.465 183 T N 3.324 117.837 114.554 -0.069 0.000 2.781 183 T HA 0.505 4.854 4.350 -0.002 0.000 0.305 183 T C -0.223 174.424 174.700 -0.089 0.000 1.001 183 T CA -0.339 61.711 62.100 -0.083 0.000 0.950 183 T CB 0.800 69.599 68.868 -0.114 0.000 0.955 183 T HN 0.220 nan 8.240 nan 0.000 0.471 187 S N 5.022 120.761 115.700 0.065 0.000 2.541 187 S HA 0.668 5.137 4.470 -0.002 0.000 0.283 187 S C -0.390 174.363 174.600 0.256 0.000 1.196 187 S CA -0.608 57.659 58.200 0.112 0.000 1.062 187 S CB 1.672 64.925 63.200 0.088 0.000 1.009 187 S HN 0.630 nan 8.310 nan 0.000 0.502 188 N N 0.763 119.635 118.700 0.286 0.000 3.308 188 N HA 0.326 5.065 4.740 -0.002 0.000 0.276 188 N C -2.009 173.721 175.510 0.367 0.000 1.533 188 N CA -0.489 52.799 53.050 0.396 0.000 0.878 188 N CB 1.854 40.547 38.487 0.345 0.000 1.566 188 N HN 0.744 nan 8.380 nan 0.000 0.546 189 E N 1.115 121.551 120.200 0.392 0.000 2.304 189 E HA 0.271 4.620 4.350 -0.002 0.000 0.277 189 E C -1.385 175.330 176.600 0.192 0.000 0.898 189 E CA -0.597 55.960 56.400 0.262 0.000 0.764 189 E CB 1.675 31.445 29.700 0.115 0.000 1.216 189 E HN 0.429 nan 8.360 nan 0.000 0.419 190 L N 6.261 127.474 121.223 -0.016 0.000 2.433 190 L HA 0.117 4.456 4.340 -0.002 0.000 0.275 190 L C 0.275 177.045 176.870 -0.166 0.000 1.128 190 L CA 0.371 54.965 54.840 -0.410 0.000 0.875 190 L CB 0.430 42.276 42.059 -0.355 0.000 1.171 190 L HN 0.732 nan 8.230 nan 0.000 0.463 191 I N 2.231 122.691 120.570 -0.183 0.000 2.810 191 I HA 0.078 4.247 4.170 -0.002 0.000 0.262 191 I C 1.258 177.315 176.117 -0.099 0.000 1.131 191 I CA 0.520 61.762 61.300 -0.096 0.000 1.453 191 I CB -0.588 37.367 38.000 -0.074 0.000 1.161 191 I HN 0.597 nan 8.210 nan 0.000 0.444 192 Q N 0.097 119.824 119.800 -0.121 0.000 2.308 192 Q HA 0.118 4.457 4.340 -0.002 0.000 0.207 192 Q C 1.421 177.372 176.000 -0.082 0.000 1.035 192 Q CA 0.048 55.794 55.803 -0.095 0.000 1.008 192 Q CB 0.581 29.273 28.738 -0.077 0.000 1.168 192 Q HN -0.004 nan 8.270 nan 0.000 0.565 193 S N -0.495 115.163 115.700 -0.069 0.000 2.423 193 S HA -0.069 4.400 4.470 -0.002 0.000 0.231 193 S C 0.543 175.157 174.600 0.024 0.000 1.014 193 S CA 1.061 59.237 58.200 -0.039 0.000 0.965 193 S CB 0.131 63.304 63.200 -0.045 0.000 0.785 193 S HN 0.617 nan 8.310 nan 0.000 0.495 194 S N -2.022 113.671 115.700 -0.012 0.000 2.587 194 S HA 0.763 5.231 4.470 -0.002 0.000 0.269 194 S C -0.443 174.135 174.600 -0.037 0.000 1.154 194 S CA -0.230 57.970 58.200 0.000 0.000 0.824 194 S CB 1.284 64.499 63.200 0.025 0.000 1.118 194 S HN 0.486 nan 8.310 nan 0.000 0.462 195 G N 0.054 108.853 108.800 -0.002 0.000 2.606 195 G HA2 0.782 4.741 3.960 -0.002 0.000 0.300 195 G HA3 0.782 4.741 3.960 -0.002 0.000 0.300 195 G C -0.949 174.059 174.900 0.181 0.000 1.360 195 G CA -0.060 45.066 45.100 0.044 0.000 0.783 195 G HN 1.607 nan 8.290 nan 0.000 0.484 196 T N -2.016 112.701 114.554 0.271 0.000 2.906 196 T HA 0.780 5.129 4.350 -0.002 0.000 0.295 196 T C -0.952 173.955 174.700 0.345 0.000 1.075 196 T CA -0.763 61.472 62.100 0.225 0.000 1.005 196 T CB 1.866 70.762 68.868 0.047 0.000 1.136 196 T HN 1.432 nan 8.240 nan 0.000 0.498 197 F N -0.296 119.730 119.950 0.128 0.000 2.563 197 F HA 0.899 5.425 4.527 -0.001 0.000 0.316 197 F C -0.393 175.437 175.800 0.049 0.000 1.076 197 F CA -1.022 56.940 58.000 -0.064 0.000 0.921 197 F CB 1.901 40.823 39.000 -0.130 0.000 1.209 197 F HN 0.950 nan 8.300 nan 0.000 0.462 198 S N 2.176 117.904 115.700 0.046 0.000 2.579 198 S HA 0.913 5.381 4.470 -0.002 0.000 0.272 198 S C -1.428 173.365 174.600 0.322 0.000 1.141 198 S CA -0.754 57.481 58.200 0.058 0.000 0.843 198 S CB 2.100 65.230 63.200 -0.117 0.000 1.122 198 S HN 1.406 nan 8.310 nan 0.000 0.468 199 F N -1.091 118.942 119.950 0.139 0.000 2.678 199 F HA 0.769 5.295 4.527 -0.001 0.000 0.308 199 F C 0.506 176.376 175.800 0.117 0.000 1.118 199 F CA -0.407 57.702 58.000 0.182 0.000 0.959 199 F CB 1.061 40.248 39.000 0.311 0.000 1.305 199 F HN 0.652 nan 8.300 nan 0.000 0.443 200 S N -1.368 114.451 115.700 0.198 0.000 2.497 200 S HA 0.406 4.875 4.470 -0.002 0.000 0.218 200 S C -0.164 174.512 174.600 0.126 0.000 1.023 200 S CA 0.134 58.376 58.200 0.069 0.000 0.913 200 S CB -0.131 63.111 63.200 0.070 0.000 0.800 200 S HN 0.711 nan 8.310 nan 0.000 0.505 201 E N -0.049 120.317 120.200 0.277 0.000 2.356 201 E HA 0.580 4.928 4.350 -0.002 0.000 0.275 201 E C -0.140 176.674 176.600 0.355 0.000 0.904 201 E CA -0.529 56.022 56.400 0.251 0.000 0.757 201 E CB 2.045 31.848 29.700 0.170 0.000 1.232 201 E HN 0.411 nan 8.360 nan 0.000 0.442 202 G N 1.344 110.305 108.800 0.269 0.000 2.548 202 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.208 202 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.208 202 G C -1.019 174.044 174.900 0.272 0.000 1.308 202 G CA -0.692 44.523 45.100 0.192 0.000 0.924 202 G HN 0.447 nan 8.290 nan 0.000 0.540 203 I N 0.026 120.649 120.570 0.088 0.000 2.534 203 I HA 0.642 4.811 4.170 -0.002 0.000 0.288 203 I C -0.200 175.852 176.117 -0.107 0.000 1.077 203 I CA -0.679 60.672 61.300 0.086 0.000 1.051 203 I CB 1.727 39.767 38.000 0.065 0.000 1.234 203 I HN 0.722 nan 8.210 nan 0.000 0.425 208 R N 3.761 124.092 120.500 -0.282 0.000 2.338 208 R HA 0.794 5.132 4.340 -0.002 0.000 0.317 208 R C -0.454 175.685 176.300 -0.267 0.000 0.968 208 R CA -0.571 55.360 56.100 -0.282 0.000 0.849 208 R CB 2.131 32.176 30.300 -0.425 0.000 1.128 208 R HN 0.741 nan 8.270 nan 0.000 0.448 209 S N 0.418 116.149 115.700 0.052 0.000 2.697 209 S HA 0.692 5.161 4.470 -0.002 0.000 0.289 209 S C -0.793 174.036 174.600 0.381 0.000 1.149 209 S CA -0.843 57.503 58.200 0.243 0.000 0.850 209 S CB 2.101 65.413 63.200 0.188 0.000 1.151 209 S HN 0.492 nan 8.310 nan 0.000 0.491 210 S N -0.197 115.709 115.700 0.343 0.000 2.651 210 S HA 0.834 5.303 4.470 -0.002 0.000 0.279 210 S C -2.249 172.518 174.600 0.278 0.000 1.148 210 S CA -0.442 57.881 58.200 0.206 0.000 0.837 210 S CB 1.445 64.669 63.200 0.039 0.000 1.138 210 S HN 1.065 nan 8.310 nan 0.000 0.478 211 D N -0.116 120.443 120.400 0.266 0.000 2.752 211 D HA 0.393 5.032 4.640 -0.002 0.000 0.313 211 D C 1.180 177.551 176.300 0.117 0.000 1.225 211 D CA 0.073 54.185 54.000 0.187 0.000 0.976 211 D CB 0.343 41.261 40.800 0.197 0.000 1.443 211 D HN 0.524 nan 8.370 nan 0.000 0.515 212 S N -0.328 115.423 115.700 0.085 0.000 2.372 212 S HA -0.313 4.156 4.470 -0.002 0.000 0.227 212 S C 1.996 176.632 174.600 0.059 0.000 1.044 212 S CA 2.117 60.352 58.200 0.057 0.000 1.050 212 S CB -1.007 62.221 63.200 0.047 0.000 0.901 212 S HN 0.554 nan 8.310 nan 0.000 0.447 213 S N 0.707 116.461 115.700 0.089 0.000 2.370 213 S HA -0.164 4.305 4.470 -0.002 0.000 0.226 213 S C 1.287 175.932 174.600 0.074 0.000 1.033 213 S CA 1.022 59.277 58.200 0.093 0.000 1.011 213 S CB -1.328 61.953 63.200 0.136 0.000 0.852 213 S HN 0.779 nan 8.310 nan 0.000 0.457 214 c N 3.489 122.135 118.600 0.077 0.000 2.738 214 c HA 0.360 4.929 4.570 -0.002 0.000 0.390 214 c C 0.803 174.865 174.090 -0.047 0.000 1.311 214 c CA 0.261 56.564 56.329 -0.043 0.000 1.385 214 c CB -2.188 40.232 42.510 -0.151 0.000 2.175 214 c HN 0.732 nan 8.230 nan 0.000 0.607 215 L N 4.259 125.463 121.223 -0.032 0.000 4.470 215 L HA 0.375 4.714 4.340 -0.002 0.000 0.444 215 L C 0.321 177.183 176.870 -0.015 0.000 1.083 215 L CA -0.124 54.700 54.840 -0.028 0.000 1.613 215 L CB -1.765 40.286 42.059 -0.014 0.000 1.591 215 L HN 0.407 nan 8.230 nan 0.000 0.608 216 L N 0.000 121.217 121.223 -0.010 0.000 2.949 216 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 216 L CA 0.000 54.840 54.840 0.001 0.000 0.813 216 L CB 0.000 42.060 42.059 0.001 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502