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 3pyt_1_K DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEVK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.367 176.300 0.112 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.508 32.600 -0.153 0.000 1.302 2 I N 3.346 123.993 120.570 0.128 0.000 2.499 2 I HA 0.594 4.764 4.170 -0.000 0.000 0.296 2 I C -0.106 176.094 176.117 0.139 0.000 0.992 2 I CA 0.454 61.821 61.300 0.112 0.000 1.297 2 I CB 1.538 39.581 38.000 0.072 0.000 1.410 2 I HN 0.744 nan 8.210 nan 0.000 0.507 3 Q N 6.657 126.520 119.800 0.105 0.000 2.522 3 Q HA 0.402 4.742 4.340 -0.000 0.000 0.285 3 Q C -2.693 173.332 176.000 0.042 0.000 0.982 3 Q CA -1.375 54.465 55.803 0.062 0.000 0.805 3 Q CB 2.080 30.854 28.738 0.060 0.000 1.457 3 Q HN 0.210 nan 8.270 nan 0.000 0.394 4 P HA -0.306 nan 4.420 nan 0.000 0.224 4 P C 0.624 177.949 177.300 0.042 0.000 1.031 4 P CA 2.396 65.504 63.100 0.015 0.000 1.031 4 P CB 0.149 31.846 31.700 -0.005 0.000 0.742 5 Q N -1.880 117.951 119.800 0.051 0.000 2.415 5 Q HA 0.066 4.406 4.340 -0.000 0.000 0.206 5 Q C -0.141 175.943 176.000 0.140 0.000 0.946 5 Q CA 0.441 56.293 55.803 0.083 0.000 0.951 5 Q CB -0.841 27.933 28.738 0.059 0.000 1.026 5 Q HN 0.200 nan 8.270 nan 0.000 0.510 6 T N 1.105 115.732 114.554 0.123 0.000 2.930 6 T HA 0.039 4.389 4.350 -0.000 0.000 0.306 6 T C -0.655 174.202 174.700 0.260 0.000 1.045 6 T CA 0.141 62.333 62.100 0.153 0.000 1.134 6 T CB 0.200 69.131 68.868 0.106 0.000 0.961 6 T HN 0.034 nan 8.240 nan 0.000 0.545 7 Y N 2.692 122.993 120.300 0.002 0.000 2.308 7 Y HA 0.399 4.949 4.550 -0.000 0.000 0.329 7 Y C 0.122 176.017 175.900 -0.009 0.000 1.111 7 Y CA -1.394 56.703 58.100 -0.005 0.000 1.179 7 Y CB 0.687 39.143 38.460 -0.008 0.000 1.201 7 Y HN 0.268 nan 8.280 nan 0.000 0.483 8 L N 3.210 124.464 121.223 0.052 0.000 2.329 8 L HA 0.310 4.650 4.340 -0.000 0.000 0.279 8 L C 0.064 176.921 176.870 -0.022 0.000 1.014 8 L CA -1.128 53.717 54.840 0.009 0.000 0.814 8 L CB 1.521 43.562 42.059 -0.030 0.000 1.257 8 L HN 0.583 nan 8.230 nan 0.000 0.424 9 E N 1.756 121.944 120.200 -0.020 0.000 2.384 9 E HA 0.156 4.506 4.350 -0.000 0.000 0.266 9 E C -0.860 175.682 176.600 -0.096 0.000 1.012 9 E CA -0.104 56.264 56.400 -0.055 0.000 0.901 9 E CB 0.950 30.612 29.700 -0.064 0.000 0.967 9 E HN 0.268 nan 8.360 nan 0.000 0.435 10 V N 5.005 124.852 119.914 -0.111 0.000 2.432 10 V HA 0.307 4.427 4.120 -0.000 0.000 0.271 10 V C 1.048 177.028 176.094 -0.191 0.000 1.046 10 V CA 0.478 62.704 62.300 -0.123 0.000 0.945 10 V CB 0.772 32.539 31.823 -0.093 0.000 0.992 10 V HN 0.867 nan 8.190 nan 0.000 0.471 11 A N 3.551 126.264 122.820 -0.179 0.000 2.147 11 A HA 0.122 4.442 4.320 -0.000 0.000 0.211 11 A C 0.992 178.463 177.584 -0.189 0.000 1.160 11 A CA 0.607 52.496 52.037 -0.246 0.000 0.781 11 A CB -0.217 18.678 19.000 -0.175 0.000 0.842 11 A HN 0.888 nan 8.150 nan 0.000 0.475 12 D N -0.256 120.127 120.400 -0.027 0.000 2.440 12 D HA 0.214 4.854 4.640 -0.000 0.000 0.282 12 D C 0.202 176.715 176.300 0.355 0.000 1.189 12 D CA 0.183 54.301 54.000 0.197 0.000 1.105 12 D CB -0.184 40.678 40.800 0.104 0.000 1.173 12 D HN 0.152 nan 8.370 nan 0.000 0.577 13 N N -2.656 116.210 118.700 0.277 0.000 2.377 13 N HA 0.089 4.829 4.740 -0.000 0.000 0.259 13 N C 0.007 175.576 175.510 0.100 0.000 1.332 13 N CA -0.345 52.841 53.050 0.228 0.000 0.877 13 N CB 0.040 38.631 38.487 0.174 0.000 1.299 13 N HN 0.218 nan 8.380 nan 0.000 0.501 14 T N -0.165 114.429 114.554 0.067 0.000 3.052 14 T HA 0.103 4.453 4.350 -0.000 0.000 0.270 14 T C 1.391 176.106 174.700 0.025 0.000 1.147 14 T CA 1.378 63.498 62.100 0.034 0.000 1.089 14 T CB -0.540 68.338 68.868 0.018 0.000 0.875 14 T HN 0.710 nan 8.240 nan 0.000 0.541 15 G N 0.656 109.477 108.800 0.035 0.000 2.141 15 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.231 15 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.231 15 G C 0.093 174.998 174.900 0.008 0.000 0.984 15 G CA -0.196 44.918 45.100 0.025 0.000 0.660 15 G HN 0.903 nan 8.290 nan 0.000 0.525 16 A N -0.375 122.444 122.820 -0.002 0.000 2.306 16 A HA 0.859 5.179 4.320 -0.000 0.000 0.314 16 A C 1.196 178.762 177.584 -0.031 0.000 1.164 16 A CA -0.261 51.762 52.037 -0.023 0.000 0.822 16 A CB 0.801 19.779 19.000 -0.037 0.000 1.130 16 A HN 0.134 nan 8.150 nan 0.000 0.496 17 R N 0.428 120.906 120.500 -0.037 0.000 2.167 17 R HA 0.185 4.525 4.340 -0.000 0.000 0.201 17 R C -0.352 175.912 176.300 -0.059 0.000 1.024 17 R CA 1.039 57.115 56.100 -0.041 0.000 1.053 17 R CB 0.132 30.420 30.300 -0.020 0.000 0.987 17 R HN 0.745 nan 8.270 nan 0.000 0.493 18 K N 1.366 121.717 120.400 -0.082 0.000 2.525 18 K HA 0.346 4.666 4.320 -0.000 0.000 0.254 18 K C -0.580 175.878 176.600 -0.237 0.000 0.934 18 K CA -0.632 55.569 56.287 -0.143 0.000 0.802 18 K CB 2.707 35.133 32.500 -0.125 0.000 1.295 18 K HN -0.094 nan 8.250 nan 0.000 0.433 19 I N 0.165 120.583 120.570 -0.253 0.000 2.603 19 I HA 0.522 4.692 4.170 -0.000 0.000 0.300 19 I C -0.384 175.499 176.117 -0.391 0.000 1.017 19 I CA -1.357 59.771 61.300 -0.287 0.000 1.098 19 I CB 1.450 39.356 38.000 -0.157 0.000 1.279 19 I HN 0.737 nan 8.210 nan 0.000 0.437 20 M N 5.115 124.462 119.600 -0.420 0.000 2.363 20 M HA 0.517 4.997 4.480 -0.000 0.000 0.343 20 M C 0.237 176.488 176.300 -0.081 0.000 1.165 20 M CA -0.171 54.988 55.300 -0.235 0.000 1.046 20 M CB 1.502 34.042 32.600 -0.100 0.000 1.648 20 M HN 0.782 nan 8.290 nan 0.000 0.452 21 C N 2.908 122.203 119.300 -0.009 0.000 2.883 21 C HA 0.134 4.594 4.460 -0.000 0.000 0.347 21 C C 1.313 176.303 174.990 -0.000 0.000 1.361 21 C CA 0.119 59.136 59.018 -0.002 0.000 2.102 21 C CB 0.073 27.826 27.740 0.022 0.000 2.496 21 C HN 0.989 nan 8.230 nan 0.000 0.758 22 I N -0.059 120.510 120.570 -0.001 0.000 4.886 22 I HA 0.306 4.476 4.170 -0.000 0.000 0.312 22 I C 0.153 176.268 176.117 -0.003 0.000 1.161 22 I CA 0.478 61.777 61.300 -0.002 0.000 1.393 22 I CB -0.393 37.601 38.000 -0.009 0.000 1.647 22 I HN 0.840 nan 8.210 nan 0.000 0.496 23 R N 0.512 121.010 120.500 -0.004 0.000 2.594 23 R HA 0.529 4.869 4.340 -0.000 0.000 0.265 23 R C -1.678 174.620 176.300 -0.002 0.000 1.070 23 R CA -0.380 55.716 56.100 -0.006 0.000 0.909 23 R CB 2.118 32.415 30.300 -0.005 0.000 1.243 23 R HN -0.157 nan 8.270 nan 0.000 0.455 24 V N 5.328 125.239 119.914 -0.004 0.000 2.481 24 V HA 0.452 4.572 4.120 -0.000 0.000 0.286 24 V C -0.371 175.729 176.094 0.010 0.000 1.042 24 V CA -0.476 61.828 62.300 0.007 0.000 0.928 24 V CB 1.378 33.209 31.823 0.012 0.000 0.986 24 V HN 0.895 nan 8.190 nan 0.000 0.462 25 L N 5.186 126.422 121.223 0.021 0.000 2.851 25 L HA 0.334 4.674 4.340 -0.000 0.000 0.237 25 L C 1.145 178.034 176.870 0.031 0.000 1.257 25 L CA -0.125 54.730 54.840 0.025 0.000 1.061 25 L CB -0.476 41.602 42.059 0.031 0.000 1.372 25 L HN 0.775 nan 8.230 nan 0.000 0.493 26 K N -0.092 120.325 120.400 0.030 0.000 2.948 26 K HA 0.298 4.618 4.320 -0.000 0.000 0.323 26 K C 1.314 177.926 176.600 0.020 0.000 1.015 26 K CA 0.322 56.628 56.287 0.031 0.000 1.117 26 K CB -0.121 32.401 32.500 0.036 0.000 1.264 26 K HN 0.152 nan 8.250 nan 0.000 0.486 27 G N 0.014 108.825 108.800 0.018 0.000 2.121 27 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.662 27 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.662 27 G C 0.482 175.385 174.900 0.005 0.000 1.317 27 G CA 0.680 45.787 45.100 0.012 0.000 1.197 27 G HN 0.576 nan 8.290 nan 0.000 0.642 28 S N -0.302 115.400 115.700 0.002 0.000 2.671 28 S HA 0.109 4.579 4.470 -0.000 0.000 0.220 28 S C 0.640 175.234 174.600 -0.009 0.000 0.951 28 S CA 0.550 58.748 58.200 -0.002 0.000 0.932 28 S CB -0.257 62.943 63.200 -0.001 0.000 0.777 28 S HN 1.088 nan 8.310 nan 0.000 0.508 29 N N -0.041 118.651 118.700 -0.013 0.000 3.742 29 N HA 0.036 4.776 4.740 -0.000 0.000 0.119 29 N C -0.649 174.838 175.510 -0.038 0.000 0.922 29 N CA 0.040 53.074 53.050 -0.027 0.000 2.904 29 N CB -0.792 37.680 38.487 -0.025 0.000 1.379 29 N HN 0.268 nan 8.380 nan 0.000 0.786 30 A N 0.906 123.707 122.820 -0.031 0.000 2.440 30 A HA 0.371 4.691 4.320 -0.000 0.000 0.251 30 A C 1.227 178.745 177.584 -0.109 0.000 1.089 30 A CA -0.144 51.874 52.037 -0.031 0.000 0.779 30 A CB 0.712 19.715 19.000 0.006 0.000 1.022 30 A HN 0.372 nan 8.150 nan 0.000 0.492 31 K N 0.443 120.739 120.400 -0.173 0.000 2.103 31 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 31 K C -0.714 175.372 176.600 -0.856 0.000 1.052 31 K CA 1.434 57.390 56.287 -0.552 0.000 0.945 31 K CB -0.083 32.033 32.500 -0.639 0.000 0.722 31 K HN 0.767 nan 8.250 nan 0.000 0.443 32 Y N -1.655 118.653 120.300 0.012 0.000 2.615 32 Y HA 0.614 5.164 4.550 -0.000 0.000 0.341 32 Y C -0.803 175.106 175.900 0.014 0.000 1.089 32 Y CA -1.821 56.287 58.100 0.013 0.000 1.049 32 Y CB 1.668 40.135 38.460 0.012 0.000 1.296 32 Y HN -0.243 nan 8.280 nan 0.000 0.470 33 A N 0.806 123.735 122.820 0.181 0.000 2.342 33 A HA 0.790 5.110 4.320 -0.000 0.000 0.323 33 A C -0.439 177.202 177.584 0.095 0.000 1.125 33 A CA -0.522 51.579 52.037 0.107 0.000 0.785 33 A CB 1.637 20.676 19.000 0.065 0.000 1.221 33 A HN 0.713 nan 8.150 nan 0.000 0.463 34 T N 0.293 114.890 114.554 0.071 0.000 2.762 34 T HA 0.475 4.825 4.350 -0.000 0.000 0.272 34 T C -0.290 174.432 174.700 0.037 0.000 0.982 34 T CA -0.346 61.785 62.100 0.052 0.000 1.013 34 T CB 0.981 69.874 68.868 0.042 0.000 1.309 34 T HN 0.646 nan 8.240 nan 0.000 0.572 35 V N 1.832 121.770 119.914 0.040 0.000 2.625 35 V HA 0.320 4.440 4.120 -0.000 0.000 0.305 35 V C 1.552 177.656 176.094 0.017 0.000 1.055 35 V CA 2.034 64.352 62.300 0.030 0.000 1.209 35 V CB 0.116 31.982 31.823 0.071 0.000 0.877 35 V HN 1.270 nan 8.190 nan 0.000 0.489 36 G N 3.929 112.703 108.800 -0.043 0.000 2.132 36 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.234 36 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.234 36 G C -0.267 174.649 174.900 0.026 0.000 0.989 36 G CA 0.008 45.087 45.100 -0.036 0.000 0.676 36 G HN 0.695 nan 8.290 nan 0.000 0.522 37 D N 0.038 120.433 120.400 -0.009 0.000 2.256 37 D HA 0.545 5.185 4.640 -0.000 0.000 0.246 37 D C 0.581 176.885 176.300 0.007 0.000 1.042 37 D CA -0.066 53.956 54.000 0.037 0.000 0.841 37 D CB 2.159 42.986 40.800 0.045 0.000 1.223 37 D HN 0.713 nan 8.370 nan 0.000 0.470 38 V N 0.199 120.145 119.914 0.053 0.000 2.407 38 V HA 0.661 4.781 4.120 -0.000 0.000 0.278 38 V C 0.229 176.340 176.094 0.029 0.000 1.037 38 V CA -0.688 61.636 62.300 0.040 0.000 0.900 38 V CB 0.587 32.469 31.823 0.099 0.000 0.983 38 V HN 0.484 nan 8.190 nan 0.000 0.459 39 I N 2.651 123.226 120.570 0.009 0.000 2.740 39 I HA 0.818 4.988 4.170 -0.000 0.000 0.303 39 I C -0.262 175.856 176.117 0.001 0.000 1.044 39 I CA -1.228 60.076 61.300 0.006 0.000 1.064 39 I CB 2.174 40.174 38.000 0.001 0.000 1.249 39 I HN 0.396 nan 8.210 nan 0.000 0.433 40 V N 3.518 123.432 119.914 -0.000 0.000 2.686 40 V HA 0.713 4.833 4.120 -0.000 0.000 0.295 40 V C 0.656 176.740 176.094 -0.016 0.000 1.055 40 V CA 0.160 62.456 62.300 -0.006 0.000 1.050 40 V CB 0.602 32.423 31.823 -0.004 0.000 0.984 40 V HN 1.014 nan 8.190 nan 0.000 0.482 41 A N 3.318 126.123 122.820 -0.026 0.000 2.564 41 A HA 0.851 5.171 4.320 -0.000 0.000 0.288 41 A C -0.644 176.910 177.584 -0.051 0.000 1.164 41 A CA -0.569 51.442 52.037 -0.044 0.000 0.712 41 A CB 2.025 20.988 19.000 -0.062 0.000 1.303 41 A HN 0.661 nan 8.150 nan 0.000 0.418 42 S N -0.289 115.365 115.700 -0.076 0.000 2.502 42 S HA 0.537 5.007 4.470 -0.000 0.000 0.304 42 S C -0.748 173.780 174.600 -0.119 0.000 1.097 42 S CA -0.428 57.726 58.200 -0.076 0.000 1.045 42 S CB 0.990 64.154 63.200 -0.060 0.000 1.019 42 S HN 0.989 nan 8.310 nan 0.000 0.481 43 V N 6.851 126.709 119.914 -0.093 0.000 2.450 43 V HA 0.186 4.306 4.120 -0.000 0.000 0.281 43 V C 1.130 177.154 176.094 -0.116 0.000 1.019 43 V CA 0.100 62.336 62.300 -0.107 0.000 1.062 43 V CB 0.460 32.244 31.823 -0.066 0.000 0.979 43 V HN 0.800 nan 8.190 nan 0.000 0.477 44 K N 3.322 123.614 120.400 -0.180 0.000 2.334 44 K HA 0.161 4.481 4.320 -0.000 0.000 0.195 44 K C 0.590 177.158 176.600 -0.053 0.000 1.045 44 K CA 0.505 56.710 56.287 -0.137 0.000 1.004 44 K CB 0.588 32.921 32.500 -0.278 0.000 0.837 44 K HN 0.965 nan 8.250 nan 0.000 0.510 45 E N -0.539 119.625 120.200 -0.060 0.000 2.372 45 E HA 0.662 5.012 4.350 -0.000 0.000 0.279 45 E C -1.570 175.013 176.600 -0.028 0.000 0.946 45 E CA -1.109 55.278 56.400 -0.021 0.000 0.769 45 E CB 2.193 31.898 29.700 0.008 0.000 1.230 45 E HN -0.081 nan 8.360 nan 0.000 0.442 46 A N 2.621 125.432 122.820 -0.015 0.000 2.465 46 A HA 0.478 4.798 4.320 -0.000 0.000 0.292 46 A C -1.027 176.555 177.584 -0.002 0.000 1.041 46 A CA -0.756 51.273 52.037 -0.013 0.000 0.718 46 A CB 0.968 19.959 19.000 -0.016 0.000 1.266 46 A HN 0.505 nan 8.150 nan 0.000 0.403 47 I N 2.776 123.348 120.570 0.003 0.000 2.815 47 I HA 0.160 4.330 4.170 -0.000 0.000 0.291 47 I C -1.885 174.236 176.117 0.008 0.000 1.209 47 I CA -1.318 59.988 61.300 0.010 0.000 1.431 47 I CB 0.095 38.106 38.000 0.018 0.000 1.351 47 I HN 0.398 nan 8.210 nan 0.000 0.585 48 P HA -0.001 nan 4.420 nan 0.000 0.260 48 P C -0.728 176.576 177.300 0.007 0.000 1.172 48 P CA 0.015 63.119 63.100 0.007 0.000 0.760 48 P CB 0.091 31.796 31.700 0.007 0.000 0.773 49 R N 0.695 121.198 120.500 0.005 0.000 3.022 49 R HA -0.166 4.174 4.340 -0.000 0.000 0.248 49 R C 0.191 176.494 176.300 0.006 0.000 0.874 49 R CA 0.602 56.705 56.100 0.004 0.000 0.626 49 R CB -2.613 27.690 30.300 0.004 0.000 1.255 49 R HN 0.541 nan 8.270 nan 0.000 0.496 50 G N 0.058 108.861 108.800 0.006 0.000 2.568 50 G HA2 0.586 4.546 3.960 -0.000 0.000 0.293 50 G HA3 0.586 4.546 3.960 -0.000 0.000 0.293 50 G C 1.022 175.926 174.900 0.006 0.000 1.347 50 G CA -0.392 44.713 45.100 0.008 0.000 1.039 50 G HN 0.399 nan 8.290 nan 0.000 0.523 51 A N -1.391 121.433 122.820 0.007 0.000 1.898 51 A HA 0.271 4.591 4.320 -0.000 0.000 0.216 51 A C 1.076 178.661 177.584 0.002 0.000 1.181 51 A CA 0.997 53.036 52.037 0.005 0.000 0.620 51 A CB -0.406 18.599 19.000 0.007 0.000 0.819 51 A HN 0.472 nan 8.150 nan 0.000 0.442 52 V N 1.072 120.987 119.914 0.001 0.000 2.427 52 V HA 0.369 4.489 4.120 -0.000 0.000 0.286 52 V C -0.414 175.676 176.094 -0.007 0.000 1.034 52 V CA -0.597 61.700 62.300 -0.005 0.000 0.893 52 V CB 1.494 33.312 31.823 -0.008 0.000 0.982 52 V HN 0.339 nan 8.190 nan 0.000 0.452 53 K N 3.128 123.522 120.400 -0.009 0.000 2.110 53 K HA 0.407 4.727 4.320 -0.000 0.000 0.263 53 K C 0.034 176.625 176.600 -0.016 0.000 0.975 53 K CA -0.466 55.816 56.287 -0.010 0.000 0.895 53 K CB 0.792 33.288 32.500 -0.007 0.000 1.060 53 K HN 0.639 nan 8.250 nan 0.000 0.448 54 E N 0.369 120.560 120.200 -0.015 0.000 2.558 54 E HA 0.106 4.456 4.350 -0.000 0.000 0.255 54 E C 0.525 177.114 176.600 -0.018 0.000 0.968 54 E CA 1.155 57.543 56.400 -0.020 0.000 0.939 54 E CB 0.125 29.818 29.700 -0.012 0.000 0.921 54 E HN 0.795 nan 8.360 nan 0.000 0.477 55 G N 3.503 112.288 108.800 -0.025 0.000 2.179 55 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 55 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 55 G C -0.411 174.477 174.900 -0.019 0.000 0.990 55 G CA -0.263 44.825 45.100 -0.019 0.000 0.646 55 G HN 0.557 nan 8.290 nan 0.000 0.517 56 D N 0.741 121.127 120.400 -0.022 0.000 2.348 56 D HA 0.464 5.104 4.640 -0.000 0.000 0.253 56 D C 0.595 176.880 176.300 -0.024 0.000 1.161 56 D CA -0.103 53.886 54.000 -0.019 0.000 0.876 56 D CB 1.816 42.606 40.800 -0.017 0.000 1.160 56 D HN 0.146 nan 8.370 nan 0.000 0.459 57 V N 3.368 123.271 119.914 -0.018 0.000 2.455 57 V HA 0.349 4.469 4.120 -0.000 0.000 0.273 57 V C 0.508 176.592 176.094 -0.016 0.000 1.045 57 V CA -0.324 61.965 62.300 -0.018 0.000 0.976 57 V CB 0.904 32.720 31.823 -0.012 0.000 0.993 57 V HN 0.428 nan 8.190 nan 0.000 0.475 58 V N 2.812 122.714 119.914 -0.019 0.000 3.130 58 V HA 0.687 4.807 4.120 -0.000 0.000 0.310 58 V C -0.673 175.415 176.094 -0.010 0.000 1.158 58 V CA -1.297 60.994 62.300 -0.014 0.000 1.029 58 V CB 2.252 34.062 31.823 -0.021 0.000 1.057 58 V HN 0.704 nan 8.190 nan 0.000 0.436 59 K N 1.588 121.988 120.400 -0.001 0.000 2.143 59 K HA 0.873 5.193 4.320 -0.000 0.000 0.272 59 K C -0.258 176.342 176.600 -0.001 0.000 1.001 59 K CA 0.126 56.417 56.287 0.006 0.000 0.915 59 K CB 1.739 34.253 32.500 0.024 0.000 1.047 59 K HN 1.229 nan 8.250 nan 0.000 0.458 60 A N 1.553 124.366 122.820 -0.011 0.000 2.602 60 A HA 0.662 4.982 4.320 -0.000 0.000 0.290 60 A C -1.741 175.808 177.584 -0.058 0.000 1.114 60 A CA -0.715 51.302 52.037 -0.034 0.000 0.683 60 A CB 1.897 20.868 19.000 -0.048 0.000 1.281 60 A HN 0.439 nan 8.150 nan 0.000 0.416 61 V N 0.793 120.637 119.914 -0.118 0.000 2.638 61 V HA 0.581 4.701 4.120 -0.000 0.000 0.306 61 V C -0.906 175.066 176.094 -0.204 0.000 1.052 61 V CA -0.551 61.625 62.300 -0.207 0.000 0.885 61 V CB 1.771 33.319 31.823 -0.459 0.000 0.999 61 V HN 0.920 nan 8.190 nan 0.000 0.424 62 V N 7.884 127.705 119.914 -0.154 0.000 2.421 62 V HA 0.105 4.225 4.120 -0.000 0.000 0.271 62 V C 1.205 177.225 176.094 -0.123 0.000 1.031 62 V CA 0.890 63.129 62.300 -0.100 0.000 1.032 62 V CB 0.909 32.708 31.823 -0.041 0.000 1.009 62 V HN 0.964 nan 8.190 nan 0.000 0.477 63 V N 2.882 122.719 119.914 -0.128 0.000 3.263 63 V HA 0.385 4.505 4.120 -0.000 0.000 0.248 63 V C 0.820 176.841 176.094 -0.122 0.000 1.145 63 V CA 0.366 62.581 62.300 -0.142 0.000 1.107 63 V CB -0.081 31.639 31.823 -0.171 0.000 0.797 63 V HN 0.739 nan 8.190 nan 0.000 0.467 64 R N 0.918 121.354 120.500 -0.106 0.000 2.621 64 R HA 0.646 4.986 4.340 -0.000 0.000 0.284 64 R C -0.708 175.675 176.300 0.138 0.000 0.998 64 R CA 0.314 56.394 56.100 -0.034 0.000 0.895 64 R CB 2.151 32.217 30.300 -0.390 0.000 1.195 64 R HN 0.522 nan 8.270 nan 0.000 0.450 65 T N -1.761 112.976 114.554 0.306 0.000 2.916 65 T HA 0.327 4.677 4.350 -0.000 0.000 0.292 65 T C 0.489 175.281 174.700 0.154 0.000 1.064 65 T CA -0.874 61.325 62.100 0.166 0.000 1.011 65 T CB 2.356 71.280 68.868 0.092 0.000 1.152 65 T HN 0.591 nan 8.240 nan 0.000 0.510 66 K N -0.079 120.368 120.400 0.077 0.000 2.323 66 K HA 0.251 4.571 4.320 -0.000 0.000 0.197 66 K C 0.502 177.098 176.600 -0.006 0.000 1.043 66 K CA 0.125 56.437 56.287 0.042 0.000 0.997 66 K CB 0.136 32.657 32.500 0.036 0.000 0.807 66 K HN 0.451 nan 8.250 nan 0.000 0.497 67 K N 2.680 123.073 120.400 -0.013 0.000 2.248 67 K HA 0.013 4.333 4.320 -0.000 0.000 0.281 67 K C -0.828 175.737 176.600 -0.059 0.000 1.054 67 K CA -0.590 55.671 56.287 -0.042 0.000 0.903 67 K CB 0.731 33.200 32.500 -0.052 0.000 1.077 67 K HN 0.071 nan 8.250 nan 0.000 0.474 68 E N 3.293 123.445 120.200 -0.080 0.000 2.481 68 E HA -0.003 4.347 4.350 -0.000 0.000 0.263 68 E C -0.749 175.801 176.600 -0.082 0.000 0.992 68 E CA -0.153 56.184 56.400 -0.105 0.000 0.938 68 E CB 0.304 29.942 29.700 -0.103 0.000 0.933 68 E HN 0.232 nan 8.360 nan 0.000 0.453 69 V N 3.079 122.940 119.914 -0.089 0.000 2.439 69 V HA 0.246 4.366 4.120 -0.000 0.000 0.282 69 V C 0.572 176.635 176.094 -0.052 0.000 1.039 69 V CA -0.817 61.452 62.300 -0.053 0.000 0.913 69 V CB 0.710 32.515 31.823 -0.030 0.000 0.983 69 V HN 0.526 nan 8.190 nan 0.000 0.460 70 K N 4.665 125.044 120.400 -0.035 0.000 2.174 70 K HA 0.577 4.897 4.320 -0.000 0.000 0.275 70 K C -0.392 176.198 176.600 -0.017 0.000 1.015 70 K CA -0.680 55.589 56.287 -0.029 0.000 0.933 70 K CB 1.118 33.603 32.500 -0.025 0.000 1.025 70 K HN 0.533 nan 8.250 nan 0.000 0.463 71 R N 2.266 122.757 120.500 -0.015 0.000 2.589 71 R HA 0.192 4.532 4.340 -0.000 0.000 0.293 71 R C -2.077 174.221 176.300 -0.003 0.000 0.963 71 R CA -2.109 53.988 56.100 -0.005 0.000 0.905 71 R CB 1.043 31.340 30.300 -0.004 0.000 1.144 71 R HN 0.366 nan 8.270 nan 0.000 0.459 72 P HA -0.180 nan 4.420 nan 0.000 0.217 72 P C 0.392 177.692 177.300 -0.000 0.000 1.148 72 P CA 1.323 64.424 63.100 0.002 0.000 0.828 72 P CB 0.084 31.788 31.700 0.006 0.000 0.783 73 D N -1.521 118.879 120.400 0.000 0.000 2.403 73 D HA -0.017 4.623 4.640 -0.000 0.000 0.227 73 D C 1.418 177.715 176.300 -0.004 0.000 0.995 73 D CA 1.021 55.020 54.000 -0.001 0.000 0.928 73 D CB -1.252 39.548 40.800 0.001 0.000 0.887 73 D HN 0.253 nan 8.370 nan 0.000 0.529 74 G N -0.602 108.194 108.800 -0.007 0.000 2.179 74 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 74 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 74 G C 0.464 175.355 174.900 -0.015 0.000 0.977 74 G CA 0.654 45.748 45.100 -0.010 0.000 0.641 74 G HN 0.909 nan 8.290 nan 0.000 0.533 75 S N -0.565 115.125 115.700 -0.017 0.000 2.719 75 S HA 0.969 5.439 4.470 -0.000 0.000 0.285 75 S C 0.114 174.693 174.600 -0.034 0.000 1.137 75 S CA 0.576 58.762 58.200 -0.024 0.000 1.012 75 S CB 2.457 65.644 63.200 -0.021 0.000 1.134 75 S HN 2.064 nan 8.310 nan 0.000 0.544 76 A N -0.371 122.420 122.820 -0.049 0.000 2.606 76 A HA 0.793 5.113 4.320 -0.000 0.000 0.293 76 A C -1.625 175.895 177.584 -0.106 0.000 1.082 76 A CA -0.586 51.409 52.037 -0.070 0.000 0.685 76 A CB 1.266 20.224 19.000 -0.070 0.000 1.284 76 A HN 0.944 nan 8.150 nan 0.000 0.408 77 I N 0.529 121.003 120.570 -0.159 0.000 2.619 77 I HA 0.766 4.936 4.170 -0.000 0.000 0.292 77 I C -0.393 175.469 176.117 -0.425 0.000 1.100 77 I CA -0.456 60.673 61.300 -0.285 0.000 1.043 77 I CB 1.912 39.749 38.000 -0.272 0.000 1.239 77 I HN 0.895 nan 8.210 nan 0.000 0.420 78 R N 5.733 125.906 120.500 -0.546 0.000 2.668 78 R HA 0.681 5.021 4.340 -0.000 0.000 0.272 78 R C -2.094 173.831 176.300 -0.625 0.000 1.019 78 R CA -0.597 55.176 56.100 -0.546 0.000 0.894 78 R CB 1.276 31.435 30.300 -0.235 0.000 1.228 78 R HN 0.370 nan 8.270 nan 0.000 0.460 79 F N 0.678 120.619 119.950 -0.014 0.000 2.523 79 F HA 0.331 4.858 4.527 0.000 0.000 0.329 79 F C 0.913 176.704 175.800 -0.015 0.000 1.061 79 F CA -0.955 57.036 58.000 -0.015 0.000 0.967 79 F CB 1.786 40.775 39.000 -0.018 0.000 1.218 79 F HN 0.542 nan 8.300 nan 0.000 0.480 80 D N 0.646 121.159 120.400 0.189 0.000 2.363 80 D HA -0.001 4.639 4.640 -0.000 0.000 0.226 80 D C -0.351 175.991 176.300 0.071 0.000 1.020 80 D CA 0.944 54.999 54.000 0.091 0.000 0.892 80 D CB -0.190 40.648 40.800 0.063 0.000 0.900 80 D HN 0.574 nan 8.370 nan 0.000 0.531 81 D N -1.193 119.261 120.400 0.091 0.000 2.665 81 D HA 0.159 4.799 4.640 -0.000 0.000 0.287 81 D C -0.885 175.452 176.300 0.062 0.000 1.266 81 D CA -0.765 53.267 54.000 0.052 0.000 0.830 81 D CB 0.096 40.905 40.800 0.016 0.000 1.356 81 D HN -0.319 nan 8.370 nan 0.000 0.437 82 N N -1.019 117.705 118.700 0.039 0.000 2.430 82 N HA 0.743 5.483 4.740 -0.000 0.000 0.292 82 N C -1.039 174.466 175.510 -0.009 0.000 1.051 82 N CA -0.511 52.558 53.050 0.032 0.000 0.917 82 N CB 2.001 40.514 38.487 0.043 0.000 1.164 82 N HN 0.682 nan 8.380 nan 0.000 0.484 83 A N 0.549 123.347 122.820 -0.038 0.000 2.520 83 A HA 0.912 5.232 4.320 -0.000 0.000 0.298 83 A C -1.369 176.160 177.584 -0.092 0.000 1.051 83 A CA -0.612 51.374 52.037 -0.084 0.000 0.690 83 A CB 1.258 20.177 19.000 -0.136 0.000 1.281 83 A HN 0.715 nan 8.150 nan 0.000 0.402 84 A N 0.497 123.258 122.820 -0.098 0.000 2.527 84 A HA 0.832 5.152 4.320 -0.000 0.000 0.293 84 A C -1.398 176.124 177.584 -0.105 0.000 1.117 84 A CA -0.565 51.410 52.037 -0.105 0.000 0.723 84 A CB 1.478 20.427 19.000 -0.086 0.000 1.313 84 A HN 1.483 nan 8.150 nan 0.000 0.411 85 V N 1.480 121.330 119.914 -0.106 0.000 2.448 85 V HA 0.344 4.464 4.120 -0.000 0.000 0.295 85 V C -0.728 175.333 176.094 -0.056 0.000 1.025 85 V CA -0.332 61.923 62.300 -0.074 0.000 0.859 85 V CB 1.345 33.126 31.823 -0.070 0.000 0.988 85 V HN 0.675 nan 8.190 nan 0.000 0.431 86 I N 6.919 127.470 120.570 -0.032 0.000 2.533 86 I HA 0.228 4.398 4.170 -0.000 0.000 0.284 86 I C 0.349 176.468 176.117 0.003 0.000 1.109 86 I CA 0.718 62.008 61.300 -0.018 0.000 1.412 86 I CB 0.312 38.303 38.000 -0.014 0.000 1.396 86 I HN 0.499 nan 8.210 nan 0.000 0.543 87 I N 2.741 123.321 120.570 0.017 0.000 3.023 87 I HA 0.608 4.778 4.170 -0.000 0.000 0.312 87 I C -0.259 175.887 176.117 0.047 0.000 1.056 87 I CA -0.995 60.335 61.300 0.049 0.000 1.033 87 I CB 1.803 39.863 38.000 0.100 0.000 1.233 87 I HN 0.440 nan 8.210 nan 0.000 0.462 88 N N 2.188 120.920 118.700 0.054 0.000 2.399 88 N HA 0.096 4.836 4.740 -0.000 0.000 0.250 88 N C 0.427 175.961 175.510 0.040 0.000 1.272 88 N CA 0.263 53.337 53.050 0.039 0.000 0.928 88 N CB 0.807 39.314 38.487 0.034 0.000 1.158 88 N HN 0.746 nan 8.380 nan 0.000 0.463 89 N N 0.254 118.971 118.700 0.027 0.000 2.166 89 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 89 N C 1.157 176.681 175.510 0.023 0.000 1.019 89 N CA 1.014 54.079 53.050 0.024 0.000 0.856 89 N CB 0.008 38.504 38.487 0.016 0.000 0.993 89 N HN 0.653 nan 8.380 nan 0.000 0.426 90 Q N -0.212 119.599 119.800 0.018 0.000 2.369 90 Q HA 0.018 4.358 4.340 -0.000 0.000 0.206 90 Q C -0.063 175.946 176.000 0.014 0.000 0.963 90 Q CA 0.817 56.626 55.803 0.011 0.000 0.894 90 Q CB 0.415 29.156 28.738 0.005 0.000 0.965 90 Q HN 0.250 nan 8.270 nan 0.000 0.475 91 L N 0.021 121.267 121.223 0.039 0.000 2.972 91 L HA -0.136 4.204 4.340 -0.000 0.000 0.453 91 L C -1.113 175.818 176.870 0.103 0.000 0.791 91 L CA 0.718 55.604 54.840 0.077 0.000 2.156 91 L CB -1.666 40.414 42.059 0.034 0.000 1.357 91 L HN 0.348 nan 8.230 nan 0.000 0.513 92 E N 2.373 122.614 120.200 0.068 0.000 2.277 92 E HA 0.401 4.751 4.350 -0.000 0.000 0.274 92 E C -2.069 174.579 176.600 0.080 0.000 1.022 92 E CA -1.793 54.651 56.400 0.073 0.000 0.853 92 E CB 0.755 30.479 29.700 0.040 0.000 1.086 92 E HN 0.057 nan 8.360 nan 0.000 0.397 93 P HA -0.013 nan 4.420 nan 0.000 0.262 93 P C 0.301 177.627 177.300 0.043 0.000 1.199 93 P CA 0.286 63.425 63.100 0.065 0.000 0.763 93 P CB 0.539 32.277 31.700 0.063 0.000 0.790 94 R N 2.279 122.800 120.500 0.035 0.000 2.193 94 R HA -0.035 4.305 4.340 -0.000 0.000 0.229 94 R C 1.488 177.802 176.300 0.024 0.000 1.110 94 R CA 1.298 57.413 56.100 0.025 0.000 0.988 94 R CB -0.148 30.163 30.300 0.019 0.000 0.871 94 R HN 0.591 nan 8.270 nan 0.000 0.458 95 G N -0.917 107.901 108.800 0.030 0.000 2.641 95 G HA2 0.277 4.237 3.960 -0.000 0.000 0.239 95 G HA3 0.277 4.237 3.960 -0.000 0.000 0.239 95 G C -0.256 174.660 174.900 0.027 0.000 1.402 95 G CA 0.118 45.237 45.100 0.033 0.000 1.046 95 G HN 0.260 nan 8.290 nan 0.000 0.565 96 T N -3.688 110.879 114.554 0.022 0.000 2.812 96 T HA 0.507 4.857 4.350 -0.000 0.000 0.294 96 T C 0.077 174.776 174.700 -0.002 0.000 1.159 96 T CA -0.319 61.785 62.100 0.007 0.000 1.008 96 T CB 1.438 70.299 68.868 -0.011 0.000 1.289 96 T HN 0.998 nan 8.240 nan 0.000 0.514 97 R N 1.068 121.554 120.500 -0.024 0.000 2.711 97 R HA -0.128 4.212 4.340 -0.000 0.000 0.253 97 R C -0.041 176.256 176.300 -0.006 0.000 0.879 97 R CA 0.465 56.527 56.100 -0.063 0.000 0.686 97 R CB -1.818 28.386 30.300 -0.160 0.000 1.618 97 R HN 1.082 nan 8.270 nan 0.000 0.525 98 V N 3.302 123.286 119.914 0.117 0.000 2.924 98 V HA 0.682 4.802 4.120 -0.000 0.000 0.305 98 V C -0.069 176.289 176.094 0.441 0.000 1.073 98 V CA -0.193 62.289 62.300 0.303 0.000 1.098 98 V CB 1.041 32.943 31.823 0.131 0.000 1.000 98 V HN 0.421 nan 8.190 nan 0.000 0.484 99 F N 1.122 121.043 119.950 -0.049 0.000 2.629 99 F HA 1.027 5.554 4.527 0.000 0.000 0.316 99 F C 0.228 175.985 175.800 -0.071 0.000 1.081 99 F CA -1.767 56.203 58.000 -0.050 0.000 0.954 99 F CB 0.504 39.482 39.000 -0.036 0.000 1.337 99 F HN 1.447 nan 8.300 nan 0.000 0.474 100 G N 1.079 109.920 108.800 0.069 0.000 2.728 100 G HA2 0.040 4.000 3.960 -0.000 0.000 0.686 100 G HA3 0.040 4.000 3.960 -0.000 0.000 0.686 100 G C -2.968 171.865 174.900 -0.112 0.000 1.337 100 G CA -0.954 44.105 45.100 -0.067 0.000 0.861 100 G HN 0.651 nan 8.290 nan 0.000 0.597 101 P HA 0.364 nan 4.420 nan 0.000 0.279 101 P C 0.484 177.619 177.300 -0.274 0.000 1.343 101 P CA 1.185 64.171 63.100 -0.190 0.000 0.940 101 P CB 0.183 31.741 31.700 -0.236 0.000 1.231 102 V N -7.233 112.531 119.914 -0.250 0.000 3.216 102 V HA 0.675 4.795 4.120 -0.000 0.000 0.273 102 V C -1.296 174.806 176.094 0.013 0.000 1.664 102 V CA -1.176 61.019 62.300 -0.176 0.000 1.021 102 V CB 0.963 32.737 31.823 -0.083 0.000 1.250 102 V HN 0.632 nan 8.190 nan 0.000 0.463 103 A N 1.428 124.293 122.820 0.076 0.000 2.309 103 A HA 0.709 5.029 4.320 -0.000 0.000 0.298 103 A C 0.991 178.636 177.584 0.101 0.000 1.165 103 A CA -0.525 51.615 52.037 0.172 0.000 0.821 103 A CB 0.767 19.888 19.000 0.202 0.000 1.102 103 A HN 0.930 nan 8.150 nan 0.000 0.500 104 R N 0.954 121.512 120.500 0.097 0.000 2.170 104 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 104 R C 1.008 177.354 176.300 0.077 0.000 1.145 104 R CA 1.820 57.965 56.100 0.075 0.000 0.984 104 R CB -0.122 30.215 30.300 0.062 0.000 0.869 104 R HN 0.852 nan 8.270 nan 0.000 0.455 105 E N 0.944 121.192 120.200 0.079 0.000 2.187 105 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 105 E C 1.855 178.522 176.600 0.111 0.000 1.004 105 E CA 1.027 57.477 56.400 0.083 0.000 0.813 105 E CB -0.284 29.462 29.700 0.076 0.000 0.736 105 E HN 0.308 nan 8.360 nan 0.000 0.468 106 L N 0.038 121.325 121.223 0.106 0.000 2.079 106 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 106 L C 2.586 179.589 176.870 0.222 0.000 1.081 106 L CA 1.368 56.302 54.840 0.156 0.000 0.752 106 L CB -0.319 41.782 42.059 0.071 0.000 0.896 106 L HN 0.093 nan 8.230 nan 0.000 0.433 107 R N 0.561 121.142 120.500 0.136 0.000 2.075 107 R HA -0.185 4.155 4.340 -0.000 0.000 0.230 107 R C 2.024 178.379 176.300 0.091 0.000 1.140 107 R CA 1.973 58.137 56.100 0.106 0.000 0.928 107 R CB -0.233 30.109 30.300 0.071 0.000 0.834 107 R HN 0.444 nan 8.270 nan 0.000 0.429 108 E N 0.215 120.463 120.200 0.079 0.000 2.463 108 E HA -0.151 4.199 4.350 -0.000 0.000 0.201 108 E C 1.320 177.953 176.600 0.056 0.000 1.045 108 E CA 0.568 57.001 56.400 0.055 0.000 0.872 108 E CB 0.118 29.848 29.700 0.051 0.000 0.797 108 E HN 0.208 nan 8.360 nan 0.000 0.538 109 K N -0.105 120.356 120.400 0.102 0.000 2.367 109 K HA 0.083 4.403 4.320 -0.000 0.000 0.194 109 K C 0.761 177.301 176.600 -0.100 0.000 1.027 109 K CA 0.622 56.966 56.287 0.095 0.000 1.075 109 K CB 1.241 33.923 32.500 0.304 0.000 0.845 109 K HN 0.224 nan 8.250 nan 0.000 0.529 110 G N 1.713 110.446 108.800 -0.110 0.000 2.520 110 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.264 110 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.264 110 G C -0.230 174.357 174.900 -0.523 0.000 1.140 110 G CA -0.528 44.412 45.100 -0.268 0.000 1.012 110 G HN 0.210 nan 8.290 nan 0.000 0.511 111 F N 0.219 120.175 119.950 0.010 0.000 2.777 111 F HA 0.310 4.837 4.527 -0.000 0.000 0.361 111 F C 2.055 177.860 175.800 0.009 0.000 1.254 111 F CA -0.625 57.380 58.000 0.010 0.000 1.181 111 F CB 0.151 39.157 39.000 0.011 0.000 1.082 111 F HN 0.198 nan 8.300 nan 0.000 0.510 112 M N -1.022 118.644 119.600 0.110 0.000 2.108 112 M HA -0.227 4.253 4.480 -0.000 0.000 0.257 112 M C 2.309 178.656 176.300 0.078 0.000 1.071 112 M CA 1.439 56.785 55.300 0.077 0.000 1.093 112 M CB -0.970 31.651 32.600 0.036 0.000 1.345 112 M HN 0.060 nan 8.290 nan 0.000 0.403 113 K N 1.243 121.690 120.400 0.079 0.000 2.013 113 K HA -0.162 4.158 4.320 -0.000 0.000 0.225 113 K C 2.030 178.675 176.600 0.075 0.000 1.056 113 K CA 1.971 58.301 56.287 0.071 0.000 0.971 113 K CB -0.985 31.565 32.500 0.083 0.000 0.731 113 K HN 0.486 nan 8.250 nan 0.000 0.450 114 I N 0.838 121.471 120.570 0.105 0.000 2.208 114 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 114 I C 2.433 178.581 176.117 0.051 0.000 1.097 114 I CA 1.350 62.692 61.300 0.070 0.000 1.363 114 I CB -0.658 37.371 38.000 0.049 0.000 1.051 114 I HN 0.035 nan 8.210 nan 0.000 0.413 115 V N 0.633 120.585 119.914 0.064 0.000 2.626 115 V HA -0.221 3.899 4.120 -0.000 0.000 0.252 115 V C 2.649 178.766 176.094 0.038 0.000 1.067 115 V CA 2.232 64.561 62.300 0.048 0.000 1.081 115 V CB -0.483 31.377 31.823 0.061 0.000 0.686 115 V HN 0.616 nan 8.190 nan 0.000 0.468 116 S N 1.228 116.952 115.700 0.040 0.000 2.348 116 S HA -0.181 4.289 4.470 -0.000 0.000 0.221 116 S C 1.897 176.510 174.600 0.022 0.000 1.033 116 S CA 1.969 60.186 58.200 0.029 0.000 1.010 116 S CB -1.002 62.215 63.200 0.027 0.000 0.891 116 S HN 0.577 nan 8.310 nan 0.000 0.442 117 L N 2.266 123.504 121.223 0.025 0.000 2.201 117 L HA 0.229 4.569 4.340 -0.000 0.000 0.212 117 L C 1.691 178.575 176.870 0.025 0.000 1.105 117 L CA 0.698 55.550 54.840 0.019 0.000 0.775 117 L CB -1.065 41.009 42.059 0.024 0.000 0.913 117 L HN 0.416 nan 8.230 nan 0.000 0.440 118 A N 1.306 124.143 122.820 0.028 0.000 2.566 118 A HA 0.106 4.426 4.320 -0.000 0.000 0.245 118 A C -1.209 176.389 177.584 0.023 0.000 1.056 118 A CA -0.631 51.420 52.037 0.025 0.000 0.757 118 A CB -0.328 18.680 19.000 0.014 0.000 0.979 118 A HN 0.120 nan 8.150 nan 0.000 0.508 119 P HA 0.013 nan 4.420 nan 0.000 0.241 119 P C -0.025 177.288 177.300 0.022 0.000 1.191 119 P CA 0.912 64.026 63.100 0.025 0.000 0.771 119 P CB 0.244 31.967 31.700 0.039 0.000 0.929 120 E N -0.581 119.630 120.200 0.019 0.000 2.846 120 E HA 0.195 4.545 4.350 -0.000 0.000 0.363 120 E C -1.749 174.864 176.600 0.022 0.000 0.933 120 E CA -0.358 56.056 56.400 0.023 0.000 0.766 120 E CB 0.928 30.644 29.700 0.027 0.000 1.404 120 E HN -0.349 nan 8.360 nan 0.000 0.408 121 V N 5.948 125.881 119.914 0.032 0.000 2.408 121 V HA 0.300 4.420 4.120 -0.000 0.000 0.267 121 V C 0.580 176.715 176.094 0.069 0.000 1.047 121 V CA -0.027 62.298 62.300 0.043 0.000 0.937 121 V CB 0.618 32.466 31.823 0.043 0.000 0.999 121 V HN 0.642 nan 8.190 nan 0.000 0.472 122 L N 0.000 121.290 121.223 0.111 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.927 54.840 0.145 0.000 0.813 122 L CB 0.000 42.204 42.059 0.242 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502