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 2xtg_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK 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 0.000 176.410 176.300 0.183 0.000 1.140 1 M CA 0.000 55.362 55.300 0.104 0.000 0.988 1 M CB 0.000 32.609 32.600 0.014 0.000 1.302 2 I N 3.256 123.936 120.570 0.184 0.000 2.498 2 I HA 0.599 4.769 4.170 0.000 0.000 0.301 2 I C -0.021 176.173 176.117 0.127 0.000 0.984 2 I CA 0.015 61.395 61.300 0.133 0.000 1.204 2 I CB 2.003 40.054 38.000 0.085 0.000 1.362 2 I HN 0.756 nan 8.210 nan 0.000 0.471 3 Q N 6.275 126.110 119.800 0.059 0.000 2.472 3 Q HA 0.517 4.858 4.340 0.000 0.000 0.281 3 Q C -3.013 172.973 176.000 -0.025 0.000 0.997 3 Q CA -1.845 53.948 55.803 -0.017 0.000 0.828 3 Q CB 2.429 31.112 28.738 -0.092 0.000 1.443 3 Q HN 0.271 nan 8.270 nan 0.000 0.390 4 P HA -0.149 nan 4.420 nan 0.000 0.260 4 P C -0.197 177.082 177.300 -0.034 0.000 1.172 4 P CA 0.918 63.991 63.100 -0.045 0.000 0.760 4 P CB 1.011 32.682 31.700 -0.049 0.000 0.773 5 Q N -0.052 119.722 119.800 -0.043 0.000 3.080 5 Q HA -0.089 4.251 4.340 0.000 0.000 0.168 5 Q C -0.469 175.536 176.000 0.009 0.000 0.595 5 Q CA 1.426 57.217 55.803 -0.020 0.000 1.204 5 Q CB -2.152 26.591 28.738 0.009 0.000 0.830 5 Q HN 0.559 nan 8.270 nan 0.000 1.144 6 T N 1.090 115.648 114.554 0.007 0.000 2.869 6 T HA 0.481 4.831 4.350 0.000 0.000 0.295 6 T C -0.155 174.557 174.700 0.020 0.000 0.987 6 T CA -0.142 61.997 62.100 0.065 0.000 1.109 6 T CB 0.360 69.266 68.868 0.062 0.000 0.932 6 T HN 0.128 nan 8.240 nan 0.000 0.518 7 Y N 2.196 122.503 120.300 0.012 0.000 2.309 7 Y HA 0.401 4.951 4.550 -0.000 0.000 0.327 7 Y C 0.165 176.070 175.900 0.008 0.000 1.172 7 Y CA -0.747 57.358 58.100 0.008 0.000 1.280 7 Y CB 0.675 39.139 38.460 0.006 0.000 1.234 7 Y HN 0.251 nan 8.280 nan 0.000 0.512 8 L N 2.776 124.064 121.223 0.109 0.000 2.362 8 L HA 0.366 4.706 4.340 0.000 0.000 0.271 8 L C -0.362 176.556 176.870 0.081 0.000 1.002 8 L CA -1.185 53.699 54.840 0.073 0.000 0.818 8 L CB 1.735 43.803 42.059 0.014 0.000 1.298 8 L HN 0.554 nan 8.230 nan 0.000 0.420 9 E N 1.467 121.700 120.200 0.056 0.000 2.289 9 E HA 0.351 4.701 4.350 0.000 0.000 0.278 9 E C -0.662 175.953 176.600 0.025 0.000 1.032 9 E CA -0.304 56.122 56.400 0.043 0.000 0.854 9 E CB 1.195 30.910 29.700 0.024 0.000 1.046 9 E HN 0.352 nan 8.360 nan 0.000 0.409 10 V N 1.671 121.604 119.914 0.032 0.000 2.465 10 V HA 0.750 4.870 4.120 0.000 0.000 0.279 10 V C 0.205 176.332 176.094 0.055 0.000 1.045 10 V CA -0.482 61.834 62.300 0.026 0.000 0.938 10 V CB 1.341 33.182 31.823 0.030 0.000 0.986 10 V HN 0.698 nan 8.190 nan 0.000 0.467 11 A N 4.236 127.085 122.820 0.049 0.000 3.158 11 A HA 0.732 5.053 4.320 0.000 0.000 0.319 11 A C -0.332 177.314 177.584 0.103 0.000 1.204 11 A CA -0.258 51.852 52.037 0.122 0.000 0.992 11 A CB -0.819 18.218 19.000 0.062 0.000 1.110 11 A HN 1.161 nan 8.150 nan 0.000 0.519 12 D N -1.292 119.191 120.400 0.137 0.000 2.720 12 D HA 0.029 4.669 4.640 0.000 0.000 0.239 12 D C -0.663 175.680 176.300 0.072 0.000 1.218 12 D CA -0.737 53.253 54.000 -0.017 0.000 0.748 12 D CB -0.294 40.459 40.800 -0.080 0.000 1.387 12 D HN 0.097 nan 8.370 nan 0.000 0.438 13 N N -0.744 117.951 118.700 -0.008 0.000 2.581 13 N HA 0.024 4.764 4.740 0.000 0.000 0.230 13 N C 0.402 175.921 175.510 0.016 0.000 1.310 13 N CA -0.084 52.998 53.050 0.053 0.000 0.886 13 N CB -0.199 38.301 38.487 0.022 0.000 1.205 13 N HN 0.382 nan 8.380 nan 0.000 0.488 14 T N -1.216 113.344 114.554 0.010 0.000 3.035 14 T HA 0.119 4.469 4.350 0.000 0.000 0.268 14 T C 1.534 176.241 174.700 0.011 0.000 1.109 14 T CA 1.195 63.293 62.100 -0.002 0.000 1.119 14 T CB -0.241 68.621 68.868 -0.011 0.000 0.900 14 T HN 0.681 nan 8.240 nan 0.000 0.503 15 G N 0.823 109.640 108.800 0.028 0.000 2.424 15 G HA2 -0.072 3.888 3.960 0.000 0.000 0.207 15 G HA3 -0.072 3.888 3.960 0.000 0.000 0.207 15 G C 0.410 175.328 174.900 0.030 0.000 1.061 15 G CA -0.121 44.996 45.100 0.029 0.000 0.657 15 G HN 0.830 nan 8.290 nan 0.000 0.508 16 A N 0.100 122.935 122.820 0.024 0.000 2.386 16 A HA 0.714 5.034 4.320 0.000 0.000 0.246 16 A C 1.300 178.905 177.584 0.034 0.000 1.089 16 A CA 0.923 52.975 52.037 0.024 0.000 0.790 16 A CB 0.331 19.339 19.000 0.014 0.000 1.042 16 A HN 0.371 nan 8.150 nan 0.000 0.497 17 R N -0.487 120.035 120.500 0.036 0.000 2.544 17 R HA 0.288 4.628 4.340 0.000 0.000 0.303 17 R C -0.696 175.636 176.300 0.053 0.000 0.939 17 R CA 0.385 56.508 56.100 0.038 0.000 1.102 17 R CB 0.462 30.779 30.300 0.028 0.000 1.440 17 R HN 0.768 nan 8.270 nan 0.000 0.532 18 K N 0.835 121.276 120.400 0.069 0.000 2.594 18 K HA 0.309 4.629 4.320 0.000 0.000 0.262 18 K C -1.447 175.208 176.600 0.092 0.000 0.954 18 K CA -0.342 56.018 56.287 0.122 0.000 0.917 18 K CB 2.001 34.618 32.500 0.195 0.000 1.343 18 K HN 0.035 nan 8.250 nan 0.000 0.428 19 I N -0.135 120.455 120.570 0.034 0.000 2.730 19 I HA 0.586 4.756 4.170 0.000 0.000 0.298 19 I C -0.876 175.065 176.117 -0.293 0.000 1.089 19 I CA -0.990 60.253 61.300 -0.095 0.000 1.041 19 I CB 2.247 40.206 38.000 -0.068 0.000 1.235 19 I HN 0.541 nan 8.210 nan 0.000 0.423 20 M N 5.482 124.798 119.600 -0.473 0.000 2.423 20 M HA 0.405 4.886 4.480 0.000 0.000 0.335 20 M C -0.587 175.546 176.300 -0.279 0.000 1.177 20 M CA -0.495 54.438 55.300 -0.612 0.000 1.038 20 M CB 1.744 33.846 32.600 -0.831 0.000 1.641 20 M HN 1.018 nan 8.290 nan 0.000 0.455 21 C N 5.240 124.418 119.300 -0.202 0.000 2.644 21 C HA 0.283 4.743 4.460 0.000 0.000 0.417 21 C C 1.287 176.218 174.990 -0.097 0.000 1.304 21 C CA -0.498 58.453 59.018 -0.112 0.000 2.035 21 C CB -0.312 27.388 27.740 -0.066 0.000 2.673 21 C HN 0.890 nan 8.230 nan 0.000 0.602 22 I N 2.937 123.465 120.570 -0.070 0.000 4.032 22 I HA 0.254 4.424 4.170 0.000 0.000 0.313 22 I C 0.759 176.850 176.117 -0.042 0.000 1.272 22 I CA 0.752 62.019 61.300 -0.056 0.000 1.307 22 I CB -0.679 37.291 38.000 -0.049 0.000 1.155 22 I HN 0.892 nan 8.210 nan 0.000 0.431 23 R N 1.048 121.526 120.500 -0.036 0.000 3.681 23 R HA 0.302 4.642 4.340 0.000 0.000 0.252 23 R C -1.602 174.686 176.300 -0.020 0.000 1.000 23 R CA -0.611 55.471 56.100 -0.030 0.000 1.056 23 R CB 0.745 31.030 30.300 -0.026 0.000 1.243 23 R HN -0.186 nan 8.270 nan 0.000 0.549 24 V N 1.790 121.694 119.914 -0.016 0.000 2.498 24 V HA 0.442 4.562 4.120 0.000 0.000 0.279 24 V C 0.402 176.500 176.094 0.006 0.000 1.048 24 V CA -0.640 61.660 62.300 0.000 0.000 0.967 24 V CB 1.226 33.054 31.823 0.009 0.000 0.988 24 V HN 0.764 nan 8.190 nan 0.000 0.473 25 L N 3.387 124.619 121.223 0.015 0.000 2.955 25 L HA 0.283 4.623 4.340 0.000 0.000 0.238 25 L C 1.335 178.219 176.870 0.022 0.000 1.359 25 L CA 0.041 54.891 54.840 0.017 0.000 1.214 25 L CB -0.559 41.514 42.059 0.023 0.000 1.600 25 L HN 0.867 nan 8.230 nan 0.000 0.442 26 K N 0.286 120.698 120.400 0.020 0.000 2.315 26 K HA 0.324 4.644 4.320 0.000 0.000 0.215 26 K C 1.222 177.832 176.600 0.016 0.000 1.047 26 K CA 0.853 57.154 56.287 0.023 0.000 1.020 26 K CB -0.236 32.281 32.500 0.028 0.000 1.211 26 K HN 0.171 nan 8.250 nan 0.000 0.462 27 G N -0.962 107.846 108.800 0.013 0.000 3.392 27 G HA2 0.116 4.076 3.960 0.000 0.000 0.188 27 G HA3 0.116 4.076 3.960 0.000 0.000 0.188 27 G C 0.275 175.177 174.900 0.004 0.000 1.485 27 G CA 0.307 45.412 45.100 0.009 0.000 0.943 27 G HN 0.431 nan 8.290 nan 0.000 0.627 28 S N -0.939 114.762 115.700 0.002 0.000 2.578 28 S HA 0.183 4.653 4.470 0.000 0.000 0.231 28 S C 0.293 174.890 174.600 -0.005 0.000 0.994 28 S CA 0.464 58.663 58.200 -0.002 0.000 0.956 28 S CB -0.098 63.101 63.200 -0.001 0.000 0.870 28 S HN 0.758 nan 8.310 nan 0.000 0.494 29 N N 0.533 119.230 118.700 -0.005 0.000 2.898 29 N HA 0.262 5.002 4.740 0.000 0.000 0.203 29 N C -0.643 174.859 175.510 -0.014 0.000 1.276 29 N CA -0.082 52.960 53.050 -0.013 0.000 1.743 29 N CB -0.325 38.156 38.487 -0.010 0.000 1.505 29 N HN 0.316 nan 8.380 nan 0.000 0.636 30 A N 0.558 123.372 122.820 -0.010 0.000 2.401 30 A HA 0.416 4.736 4.320 0.000 0.000 0.259 30 A C 1.041 178.600 177.584 -0.041 0.000 1.103 30 A CA -0.390 51.647 52.037 0.001 0.000 0.789 30 A CB 0.689 19.701 19.000 0.020 0.000 1.035 30 A HN 0.332 nan 8.150 nan 0.000 0.491 31 K N 0.907 121.279 120.400 -0.047 0.000 2.098 31 K HA 0.040 4.360 4.320 0.000 0.000 0.203 31 K C -0.386 175.932 176.600 -0.469 0.000 1.051 31 K CA 1.241 57.368 56.287 -0.267 0.000 0.957 31 K CB -0.049 32.294 32.500 -0.262 0.000 0.738 31 K HN 0.770 nan 8.250 nan 0.000 0.447 32 Y N -0.735 119.574 120.300 0.015 0.000 2.773 32 Y HA 0.577 5.127 4.550 0.001 0.000 0.323 32 Y C -0.594 175.318 175.900 0.020 0.000 1.183 32 Y CA -1.484 56.627 58.100 0.018 0.000 1.144 32 Y CB 1.464 39.936 38.460 0.020 0.000 1.340 32 Y HN -0.154 nan 8.280 nan 0.000 0.531 33 A N 0.413 123.366 122.820 0.221 0.000 2.427 33 A HA 0.653 4.973 4.320 0.000 0.000 0.298 33 A C -1.046 176.607 177.584 0.115 0.000 1.036 33 A CA -0.558 51.557 52.037 0.129 0.000 0.701 33 A CB 1.600 20.650 19.000 0.084 0.000 1.250 33 A HN 0.583 nan 8.150 nan 0.000 0.412 34 T N 0.851 115.461 114.554 0.094 0.000 2.907 34 T HA 0.504 4.854 4.350 0.000 0.000 0.292 34 T C -0.243 174.507 174.700 0.082 0.000 1.043 34 T CA -0.252 61.897 62.100 0.083 0.000 1.003 34 T CB 1.044 69.954 68.868 0.069 0.000 1.084 34 T HN 1.378 nan 8.240 nan 0.000 0.483 35 V N 3.528 123.492 119.914 0.084 0.000 3.244 35 V HA 0.055 4.175 4.120 0.000 0.000 0.280 35 V C 1.706 177.861 176.094 0.101 0.000 1.287 35 V CA 2.021 64.371 62.300 0.085 0.000 1.348 35 V CB -0.890 30.998 31.823 0.108 0.000 0.771 35 V HN 1.482 nan 8.190 nan 0.000 0.392 36 G N 3.096 111.964 108.800 0.113 0.000 2.163 36 G HA2 -0.152 3.808 3.960 0.000 0.000 0.213 36 G HA3 -0.152 3.808 3.960 0.000 0.000 0.213 36 G C -0.202 174.822 174.900 0.207 0.000 0.991 36 G CA 0.009 45.233 45.100 0.207 0.000 0.653 36 G HN 0.690 nan 8.290 nan 0.000 0.518 37 D N 0.236 120.713 120.400 0.129 0.000 2.181 37 D HA 0.566 5.207 4.640 0.000 0.000 0.248 37 D C 0.471 176.829 176.300 0.096 0.000 1.020 37 D CA -0.122 53.944 54.000 0.110 0.000 0.891 37 D CB 2.272 43.122 40.800 0.083 0.000 1.187 37 D HN 0.222 nan 8.370 nan 0.000 0.443 38 V N 2.034 122.005 119.914 0.094 0.000 2.483 38 V HA 0.578 4.698 4.120 0.000 0.000 0.295 38 V C 0.501 176.619 176.094 0.040 0.000 1.035 38 V CA -0.822 61.522 62.300 0.073 0.000 0.896 38 V CB 1.249 33.129 31.823 0.096 0.000 0.986 38 V HN 0.448 nan 8.190 nan 0.000 0.447 39 I N 1.517 122.098 120.570 0.018 0.000 3.145 39 I HA 0.895 5.065 4.170 0.000 0.000 0.313 39 I C -0.873 175.239 176.117 -0.008 0.000 1.122 39 I CA -1.232 60.070 61.300 0.003 0.000 0.987 39 I CB 2.592 40.588 38.000 -0.006 0.000 1.236 39 I HN 0.355 nan 8.210 nan 0.000 0.453 40 V N 1.799 121.703 119.914 -0.016 0.000 2.398 40 V HA 0.899 5.019 4.120 0.000 0.000 0.286 40 V C 0.221 176.294 176.094 -0.036 0.000 1.026 40 V CA -0.374 61.913 62.300 -0.021 0.000 0.868 40 V CB 0.428 32.240 31.823 -0.018 0.000 0.982 40 V HN 0.987 nan 8.190 nan 0.000 0.443 41 A N 3.040 125.834 122.820 -0.043 0.000 2.475 41 A HA 0.840 5.160 4.320 0.000 0.000 0.301 41 A C -0.295 177.250 177.584 -0.064 0.000 1.059 41 A CA -0.487 51.512 52.037 -0.064 0.000 0.710 41 A CB 2.043 20.997 19.000 -0.076 0.000 1.288 41 A HN 0.969 nan 8.150 nan 0.000 0.408 42 S N 1.010 116.662 115.700 -0.080 0.000 2.554 42 S HA 0.539 5.009 4.470 0.000 0.000 0.278 42 S C -0.120 174.438 174.600 -0.070 0.000 1.242 42 S CA -0.445 57.717 58.200 -0.064 0.000 1.051 42 S CB 0.621 63.785 63.200 -0.061 0.000 0.986 42 S HN 0.990 nan 8.310 nan 0.000 0.502 43 V N 6.167 126.058 119.914 -0.040 0.000 2.555 43 V HA 0.275 4.396 4.120 0.000 0.000 0.286 43 V C 0.956 177.046 176.094 -0.008 0.000 1.044 43 V CA -0.186 62.100 62.300 -0.024 0.000 1.026 43 V CB 0.987 32.805 31.823 -0.008 0.000 0.981 43 V HN 0.878 nan 8.190 nan 0.000 0.480 44 K N 2.861 123.271 120.400 0.016 0.000 2.367 44 K HA 0.209 4.529 4.320 0.000 0.000 0.195 44 K C 0.442 177.089 176.600 0.079 0.000 1.060 44 K CA 0.347 56.675 56.287 0.068 0.000 1.022 44 K CB 0.693 33.300 32.500 0.180 0.000 0.894 44 K HN 0.991 nan 8.250 nan 0.000 0.540 45 E N -0.788 119.450 120.200 0.064 0.000 2.380 45 E HA 0.655 5.005 4.350 0.000 0.000 0.281 45 E C -1.650 174.970 176.600 0.035 0.000 0.999 45 E CA -1.018 55.411 56.400 0.048 0.000 0.800 45 E CB 1.871 31.602 29.700 0.052 0.000 1.228 45 E HN -0.071 nan 8.360 nan 0.000 0.436 46 A N 2.739 125.574 122.820 0.025 0.000 2.594 46 A HA 0.605 4.925 4.320 0.000 0.000 0.295 46 A C -0.740 176.855 177.584 0.018 0.000 1.071 46 A CA -0.980 51.070 52.037 0.022 0.000 0.685 46 A CB 0.865 19.876 19.000 0.018 0.000 1.285 46 A HN 0.631 nan 8.150 nan 0.000 0.405 47 I N 1.890 122.471 120.570 0.019 0.000 2.813 47 I HA 0.095 4.265 4.170 0.000 0.000 0.287 47 I C -1.276 174.849 176.117 0.014 0.000 1.196 47 I CA -1.069 60.241 61.300 0.016 0.000 1.421 47 I CB 0.271 38.283 38.000 0.020 0.000 1.365 47 I HN 0.552 nan 8.210 nan 0.000 0.591 48 P HA -0.224 nan 4.420 nan 0.000 0.225 48 P C -0.405 176.901 177.300 0.009 0.000 0.928 48 P CA 1.229 64.335 63.100 0.009 0.000 1.055 48 P CB -0.016 31.689 31.700 0.008 0.000 0.635 49 R N 1.013 121.518 120.500 0.009 0.000 2.402 49 R HA 0.413 4.753 4.340 0.000 0.000 0.331 49 R C 0.407 176.713 176.300 0.010 0.000 1.040 49 R CA 0.403 56.508 56.100 0.008 0.000 0.980 49 R CB -1.302 29.003 30.300 0.007 0.000 0.967 49 R HN 0.325 nan 8.270 nan 0.000 0.440 50 G N 0.282 109.087 108.800 0.009 0.000 2.605 50 G HA2 0.500 4.460 3.960 0.000 0.000 0.296 50 G HA3 0.500 4.460 3.960 0.000 0.000 0.296 50 G C -0.139 174.764 174.900 0.005 0.000 1.304 50 G CA -0.395 44.711 45.100 0.010 0.000 0.941 50 G HN 0.482 nan 8.290 nan 0.000 0.475 51 A N -0.408 122.413 122.820 0.003 0.000 2.259 51 A HA 0.560 4.880 4.320 0.000 0.000 0.208 51 A C 0.367 177.949 177.584 -0.002 0.000 1.201 51 A CA 0.326 52.362 52.037 -0.001 0.000 0.824 51 A CB -0.180 18.817 19.000 -0.005 0.000 0.838 51 A HN 0.706 nan 8.150 nan 0.000 0.485 52 V N -0.663 119.251 119.914 0.000 0.000 3.049 52 V HA 0.476 4.596 4.120 0.000 0.000 0.309 52 V C -0.963 175.133 176.094 0.003 0.000 1.148 52 V CA -0.817 61.483 62.300 -0.000 0.000 0.990 52 V CB 2.529 34.351 31.823 -0.002 0.000 1.039 52 V HN 0.382 nan 8.190 nan 0.000 0.430 53 K N 1.973 122.374 120.400 0.002 0.000 2.525 53 K HA 0.413 4.733 4.320 0.000 0.000 0.254 53 K C -0.940 175.662 176.600 0.004 0.000 0.934 53 K CA -0.822 55.468 56.287 0.004 0.000 0.802 53 K CB 2.475 34.978 32.500 0.004 0.000 1.295 53 K HN 0.738 nan 8.250 nan 0.000 0.433 54 E N 0.344 120.549 120.200 0.007 0.000 3.048 54 E HA -0.220 4.130 4.350 0.000 0.000 0.280 54 E C 0.915 177.518 176.600 0.004 0.000 0.905 54 E CA 1.864 58.269 56.400 0.008 0.000 0.977 54 E CB 0.099 29.807 29.700 0.013 0.000 0.954 54 E HN 0.920 nan 8.360 nan 0.000 0.500 55 G N 3.255 112.055 108.800 0.000 0.000 2.313 55 G HA2 -0.229 3.731 3.960 0.000 0.000 0.215 55 G HA3 -0.229 3.731 3.960 0.000 0.000 0.215 55 G C -0.227 174.668 174.900 -0.008 0.000 1.023 55 G CA -0.061 45.037 45.100 -0.003 0.000 0.626 55 G HN 0.584 nan 8.290 nan 0.000 0.503 56 D N 1.091 121.486 120.400 -0.008 0.000 2.450 56 D HA 0.423 5.063 4.640 0.000 0.000 0.247 56 D C 0.440 176.729 176.300 -0.017 0.000 1.162 56 D CA 0.132 54.125 54.000 -0.011 0.000 0.879 56 D CB 1.698 42.492 40.800 -0.009 0.000 1.163 56 D HN 0.204 nan 8.370 nan 0.000 0.472 57 V N 4.082 123.986 119.914 -0.017 0.000 2.372 57 V HA 0.291 4.411 4.120 0.000 0.000 0.261 57 V C 0.399 176.482 176.094 -0.019 0.000 1.055 57 V CA -0.221 62.067 62.300 -0.021 0.000 0.930 57 V CB 0.611 32.424 31.823 -0.018 0.000 1.031 57 V HN 0.411 nan 8.190 nan 0.000 0.479 58 V N 3.443 123.343 119.914 -0.023 0.000 3.167 58 V HA 0.722 4.843 4.120 0.000 0.000 0.310 58 V C -0.746 175.335 176.094 -0.022 0.000 1.207 58 V CA -1.297 60.991 62.300 -0.020 0.000 1.059 58 V CB 2.538 34.348 31.823 -0.021 0.000 1.079 58 V HN 0.657 nan 8.190 nan 0.000 0.446 59 K N 1.502 121.892 120.400 -0.017 0.000 2.206 59 K HA 0.874 5.194 4.320 0.000 0.000 0.264 59 K C -0.407 176.177 176.600 -0.027 0.000 0.967 59 K CA -0.130 56.148 56.287 -0.014 0.000 0.844 59 K CB 1.865 34.365 32.500 0.000 0.000 1.099 59 K HN 1.173 nan 8.250 nan 0.000 0.441 60 A N 2.005 124.805 122.820 -0.034 0.000 2.532 60 A HA 0.679 4.999 4.320 0.000 0.000 0.290 60 A C -1.455 176.088 177.584 -0.067 0.000 1.143 60 A CA -0.739 51.263 52.037 -0.060 0.000 0.728 60 A CB 1.853 20.820 19.000 -0.055 0.000 1.317 60 A HN 0.440 nan 8.150 nan 0.000 0.414 61 V N 0.615 120.452 119.914 -0.127 0.000 2.667 61 V HA 0.570 4.691 4.120 0.000 0.000 0.308 61 V C -0.349 175.676 176.094 -0.115 0.000 1.048 61 V CA -0.502 61.712 62.300 -0.142 0.000 0.928 61 V CB 1.893 33.493 31.823 -0.371 0.000 1.004 61 V HN 0.805 nan 8.190 nan 0.000 0.444 62 V N 6.338 126.221 119.914 -0.051 0.000 2.686 62 V HA 0.232 4.352 4.120 0.000 0.000 0.295 62 V C 0.836 176.891 176.094 -0.064 0.000 1.055 62 V CA 0.623 62.900 62.300 -0.037 0.000 1.050 62 V CB 1.226 33.055 31.823 0.010 0.000 0.984 62 V HN 0.941 nan 8.190 nan 0.000 0.482 63 V N 1.007 120.866 119.914 -0.091 0.000 3.382 63 V HA 0.532 4.652 4.120 0.000 0.000 0.296 63 V C 0.290 176.246 176.094 -0.230 0.000 1.529 63 V CA -0.189 62.034 62.300 -0.128 0.000 1.048 63 V CB -0.245 31.484 31.823 -0.155 0.000 0.878 63 V HN 0.870 nan 8.190 nan 0.000 0.442 64 R N 0.960 121.340 120.500 -0.200 0.000 2.560 64 R HA 0.561 4.901 4.340 0.000 0.000 0.267 64 R C -0.877 175.421 176.300 -0.002 0.000 1.150 64 R CA 0.382 56.282 56.100 -0.332 0.000 0.997 64 R CB 1.847 31.795 30.300 -0.586 0.000 1.250 64 R HN 0.475 nan 8.270 nan 0.000 0.433 65 T N -1.702 112.993 114.554 0.235 0.000 2.924 65 T HA 0.335 4.685 4.350 0.000 0.000 0.291 65 T C 0.681 175.524 174.700 0.237 0.000 1.045 65 T CA -0.942 61.270 62.100 0.187 0.000 1.015 65 T CB 2.564 71.516 68.868 0.140 0.000 1.103 65 T HN 0.540 nan 8.240 nan 0.000 0.496 66 K N 0.403 120.889 120.400 0.143 0.000 2.228 66 K HA 0.152 4.473 4.320 0.000 0.000 0.202 66 K C 0.856 177.499 176.600 0.072 0.000 1.051 66 K CA 0.676 57.032 56.287 0.116 0.000 0.960 66 K CB -0.049 32.500 32.500 0.082 0.000 0.743 66 K HN 0.467 nan 8.250 nan 0.000 0.458 67 K N 3.027 123.465 120.400 0.063 0.000 2.183 67 K HA -0.004 4.316 4.320 0.000 0.000 0.272 67 K C -0.870 175.738 176.600 0.012 0.000 1.113 67 K CA -0.405 55.897 56.287 0.024 0.000 0.949 67 K CB -0.129 32.380 32.500 0.014 0.000 1.365 67 K HN 0.193 nan 8.250 nan 0.000 0.420 68 E N 3.149 123.341 120.200 -0.013 0.000 2.680 68 E HA -0.187 4.163 4.350 0.000 0.000 0.278 68 E C -0.674 175.910 176.600 -0.026 0.000 1.018 68 E CA 0.684 57.060 56.400 -0.041 0.000 0.991 68 E CB 0.162 29.825 29.700 -0.062 0.000 1.006 68 E HN 0.377 nan 8.360 nan 0.000 0.464 69 I N 1.636 122.187 120.570 -0.033 0.000 2.378 69 I HA 0.261 4.431 4.170 0.000 0.000 0.291 69 I C 0.335 176.439 176.117 -0.022 0.000 0.992 69 I CA -0.536 60.757 61.300 -0.011 0.000 1.154 69 I CB 1.477 39.489 38.000 0.020 0.000 1.315 69 I HN 0.306 nan 8.210 nan 0.000 0.448 70 K N 6.106 126.496 120.400 -0.015 0.000 2.267 70 K HA 0.397 4.717 4.320 0.000 0.000 0.282 70 K C -0.074 176.521 176.600 -0.007 0.000 1.078 70 K CA -0.725 55.553 56.287 -0.016 0.000 0.903 70 K CB 0.666 33.157 32.500 -0.016 0.000 1.111 70 K HN 0.368 nan 8.250 nan 0.000 0.475 71 R N 2.564 123.059 120.500 -0.008 0.000 2.637 71 R HA 0.085 4.425 4.340 0.000 0.000 0.269 71 R C -1.427 174.873 176.300 -0.001 0.000 1.089 71 R CA -1.615 54.485 56.100 -0.000 0.000 1.177 71 R CB 0.018 30.316 30.300 -0.002 0.000 1.091 71 R HN 0.478 nan 8.270 nan 0.000 0.540 72 P HA -0.046 nan 4.420 nan 0.000 0.231 72 P C -0.340 176.959 177.300 -0.000 0.000 1.168 72 P CA 0.822 63.923 63.100 0.002 0.000 0.779 72 P CB 0.112 31.814 31.700 0.004 0.000 0.844 73 D N -0.948 119.451 120.400 -0.001 0.000 2.889 73 D HA 0.322 4.962 4.640 0.000 0.000 0.243 73 D C 1.177 177.474 176.300 -0.005 0.000 1.270 73 D CA -0.492 53.507 54.000 -0.002 0.000 0.838 73 D CB -1.034 39.765 40.800 -0.001 0.000 1.040 73 D HN 0.072 nan 8.370 nan 0.000 0.480 74 G N 0.304 109.100 108.800 -0.007 0.000 2.269 74 G HA2 -0.344 3.616 3.960 0.000 0.000 0.277 74 G HA3 -0.344 3.616 3.960 0.000 0.000 0.277 74 G C 0.536 175.428 174.900 -0.013 0.000 1.008 74 G CA 0.928 46.022 45.100 -0.009 0.000 0.774 74 G HN 0.807 nan 8.290 nan 0.000 0.511 75 S N -1.177 114.514 115.700 -0.014 0.000 2.745 75 S HA 0.956 5.427 4.470 0.000 0.000 0.292 75 S C 0.029 174.612 174.600 -0.028 0.000 1.127 75 S CA 0.302 58.490 58.200 -0.020 0.000 1.007 75 S CB 2.548 65.737 63.200 -0.018 0.000 1.165 75 S HN 1.936 nan 8.310 nan 0.000 0.544 76 A N -0.346 122.449 122.820 -0.041 0.000 2.572 76 A HA 0.806 5.126 4.320 0.000 0.000 0.295 76 A C -1.485 176.043 177.584 -0.093 0.000 1.072 76 A CA -0.602 51.400 52.037 -0.058 0.000 0.691 76 A CB 1.245 20.209 19.000 -0.059 0.000 1.291 76 A HN 1.006 nan 8.150 nan 0.000 0.404 77 I N 0.418 120.910 120.570 -0.130 0.000 2.686 77 I HA 0.864 5.035 4.170 0.000 0.000 0.295 77 I C -0.485 175.413 176.117 -0.364 0.000 1.114 77 I CA -0.320 60.831 61.300 -0.248 0.000 1.038 77 I CB 1.859 39.718 38.000 -0.234 0.000 1.238 77 I HN 0.880 nan 8.210 nan 0.000 0.420 78 R N 5.263 125.407 120.500 -0.592 0.000 2.634 78 R HA 0.571 4.911 4.340 0.000 0.000 0.263 78 R C -2.009 173.880 176.300 -0.686 0.000 1.060 78 R CA -0.420 55.366 56.100 -0.524 0.000 0.898 78 R CB 1.048 31.221 30.300 -0.213 0.000 1.253 78 R HN 0.489 nan 8.270 nan 0.000 0.461 79 F N 0.572 120.527 119.950 0.010 0.000 2.835 79 F HA 0.457 4.984 4.527 0.000 0.000 0.373 79 F C 0.705 176.511 175.800 0.010 0.000 1.209 79 F CA -0.649 57.358 58.000 0.011 0.000 1.082 79 F CB 1.088 40.097 39.000 0.014 0.000 1.472 79 F HN 0.550 nan 8.300 nan 0.000 0.519 80 D N -1.353 119.201 120.400 0.257 0.000 2.379 80 D HA 0.029 4.670 4.640 0.000 0.000 0.218 80 D C -0.152 176.213 176.300 0.109 0.000 1.006 80 D CA 0.513 54.592 54.000 0.133 0.000 0.893 80 D CB 0.264 41.118 40.800 0.089 0.000 1.019 80 D HN 0.505 nan 8.370 nan 0.000 0.503 81 D N -0.437 120.029 120.400 0.111 0.000 2.616 81 D HA 0.254 4.894 4.640 0.000 0.000 0.260 81 D C -0.760 175.578 176.300 0.064 0.000 1.158 81 D CA -0.625 53.413 54.000 0.065 0.000 1.085 81 D CB 0.821 41.638 40.800 0.029 0.000 1.222 81 D HN -0.233 nan 8.370 nan 0.000 0.626 82 N N -1.202 117.524 118.700 0.043 0.000 2.399 82 N HA 0.594 5.334 4.740 0.000 0.000 0.284 82 N C -1.099 174.416 175.510 0.008 0.000 1.025 82 N CA -0.531 52.540 53.050 0.035 0.000 0.885 82 N CB 2.117 40.639 38.487 0.059 0.000 1.339 82 N HN 0.633 nan 8.380 nan 0.000 0.487 83 A N 1.245 124.048 122.820 -0.029 0.000 2.443 83 A HA 1.016 5.336 4.320 0.000 0.000 0.278 83 A C -1.185 176.371 177.584 -0.048 0.000 1.252 83 A CA -0.553 51.460 52.037 -0.040 0.000 0.816 83 A CB 1.301 20.257 19.000 -0.072 0.000 1.369 83 A HN 0.746 nan 8.150 nan 0.000 0.446 84 A N -1.676 121.112 122.820 -0.054 0.000 2.567 84 A HA 0.603 4.923 4.320 0.000 0.000 0.291 84 A C -1.747 175.790 177.584 -0.079 0.000 1.048 84 A CA -0.228 51.766 52.037 -0.072 0.000 0.661 84 A CB 0.482 19.448 19.000 -0.056 0.000 1.288 84 A HN 1.587 nan 8.150 nan 0.000 0.424 85 V N 1.113 120.956 119.914 -0.118 0.000 2.735 85 V HA 0.581 4.701 4.120 0.000 0.000 0.310 85 V C -0.774 175.247 176.094 -0.121 0.000 1.061 85 V CA -0.404 61.822 62.300 -0.122 0.000 0.913 85 V CB 1.651 33.371 31.823 -0.172 0.000 1.005 85 V HN 0.716 nan 8.190 nan 0.000 0.428 86 I N 5.570 126.088 120.570 -0.087 0.000 2.488 86 I HA 0.573 4.743 4.170 0.000 0.000 0.299 86 I C -0.041 176.034 176.117 -0.070 0.000 0.984 86 I CA -0.109 61.149 61.300 -0.070 0.000 1.250 86 I CB 1.455 39.429 38.000 -0.043 0.000 1.389 86 I HN 0.461 nan 8.210 nan 0.000 0.488 87 I N 1.086 121.624 120.570 -0.053 0.000 3.354 87 I HA 0.645 4.815 4.170 0.000 0.000 0.316 87 I C -1.208 174.903 176.117 -0.010 0.000 1.182 87 I CA -0.858 60.422 61.300 -0.033 0.000 0.942 87 I CB 1.628 39.607 38.000 -0.035 0.000 1.299 87 I HN 0.597 nan 8.210 nan 0.000 0.473 88 N N 0.462 119.165 118.700 0.006 0.000 2.815 88 N HA 0.283 5.023 4.740 0.000 0.000 0.315 88 N C -0.202 175.320 175.510 0.021 0.000 1.320 88 N CA -0.800 52.256 53.050 0.009 0.000 0.846 88 N CB -0.205 38.286 38.487 0.007 0.000 1.344 88 N HN 0.524 nan 8.380 nan 0.000 0.593 89 N N -0.845 117.865 118.700 0.017 0.000 2.696 89 N HA -0.106 4.634 4.740 0.000 0.000 0.196 89 N C -0.122 175.404 175.510 0.026 0.000 1.220 89 N CA 0.788 53.851 53.050 0.020 0.000 0.940 89 N CB -0.202 38.293 38.487 0.013 0.000 0.999 89 N HN 0.533 nan 8.380 nan 0.000 0.447 90 Q N -0.281 119.538 119.800 0.033 0.000 2.118 90 Q HA 0.262 4.602 4.340 0.000 0.000 0.219 90 Q C -0.339 175.701 176.000 0.066 0.000 0.794 90 Q CA -0.326 55.499 55.803 0.038 0.000 1.035 90 Q CB 0.966 29.720 28.738 0.026 0.000 1.177 90 Q HN 0.048 nan 8.270 nan 0.000 0.478 91 L N 0.996 122.274 121.223 0.092 0.000 4.001 91 L HA -0.248 4.093 4.340 0.000 0.000 0.413 91 L C -0.736 176.224 176.870 0.149 0.000 1.185 91 L CA 1.499 56.443 54.840 0.173 0.000 0.963 91 L CB -2.524 39.706 42.059 0.286 0.000 1.976 91 L HN 0.448 nan 8.230 nan 0.000 0.939 92 E N 1.828 122.070 120.200 0.070 0.000 2.175 92 E HA 0.432 4.783 4.350 0.000 0.000 0.278 92 E C -1.971 174.630 176.600 0.002 0.000 0.969 92 E CA -2.082 54.344 56.400 0.044 0.000 0.796 92 E CB 1.226 30.943 29.700 0.030 0.000 1.104 92 E HN 0.096 nan 8.360 nan 0.000 0.395 93 P HA -0.068 nan 4.420 nan 0.000 0.266 93 P C -0.057 177.220 177.300 -0.040 0.000 1.195 93 P CA 0.085 63.152 63.100 -0.054 0.000 0.768 93 P CB 0.877 32.535 31.700 -0.070 0.000 0.838 94 R N 1.401 121.876 120.500 -0.041 0.000 2.317 94 R HA 0.179 4.519 4.340 0.000 0.000 0.208 94 R C 1.307 177.586 176.300 -0.036 0.000 0.914 94 R CA 0.151 56.233 56.100 -0.031 0.000 1.060 94 R CB 0.296 30.581 30.300 -0.024 0.000 1.015 94 R HN 0.580 nan 8.270 nan 0.000 0.498 95 G N -0.238 108.531 108.800 -0.051 0.000 2.828 95 G HA2 0.201 4.161 3.960 0.000 0.000 0.244 95 G HA3 0.201 4.161 3.960 0.000 0.000 0.244 95 G C 0.416 175.276 174.900 -0.068 0.000 1.365 95 G CA -0.068 44.997 45.100 -0.059 0.000 1.041 95 G HN 0.119 nan 8.290 nan 0.000 0.560 96 T N -2.861 111.641 114.554 -0.086 0.000 3.209 96 T HA 0.452 4.802 4.350 0.000 0.000 0.295 96 T C 0.406 175.028 174.700 -0.130 0.000 0.977 96 T CA -0.371 61.678 62.100 -0.086 0.000 0.922 96 T CB 0.292 69.121 68.868 -0.064 0.000 1.152 96 T HN 0.363 nan 8.240 nan 0.000 0.527 97 R N 0.928 121.309 120.500 -0.197 0.000 2.764 97 R HA 0.771 5.111 4.340 0.000 0.000 0.270 97 R C -1.534 174.530 176.300 -0.393 0.000 1.014 97 R CA -0.709 55.201 56.100 -0.318 0.000 0.904 97 R CB 2.096 32.132 30.300 -0.440 0.000 1.236 97 R HN 0.298 nan 8.270 nan 0.000 0.466 98 V N -1.290 118.349 119.914 -0.460 0.000 2.808 98 V HA 0.723 4.843 4.120 0.000 0.000 0.308 98 V C -1.300 174.568 176.094 -0.377 0.000 1.099 98 V CA -0.864 61.223 62.300 -0.355 0.000 0.920 98 V CB 1.829 33.547 31.823 -0.174 0.000 1.014 98 V HN 0.536 nan 8.190 nan 0.000 0.425 99 F N 2.372 122.297 119.950 -0.042 0.000 2.541 99 F HA 0.996 5.523 4.527 0.000 0.000 0.331 99 F C 1.077 176.848 175.800 -0.047 0.000 1.057 99 F CA 0.157 58.135 58.000 -0.036 0.000 0.975 99 F CB 1.651 40.633 39.000 -0.030 0.000 1.246 99 F HN 1.299 nan 8.300 nan 0.000 0.484 100 G N 1.692 110.604 108.800 0.187 0.000 2.881 100 G HA2 -0.104 3.856 3.960 0.000 0.000 0.681 100 G HA3 -0.104 3.856 3.960 0.000 0.000 0.681 100 G C -2.848 172.058 174.900 0.011 0.000 1.567 100 G CA -1.279 43.861 45.100 0.065 0.000 1.013 100 G HN 0.505 nan 8.290 nan 0.000 0.580 101 P HA 0.479 nan 4.420 nan 0.000 0.272 101 P C 0.187 177.425 177.300 -0.103 0.000 1.254 101 P CA 0.633 63.729 63.100 -0.008 0.000 0.795 101 P CB 1.107 32.851 31.700 0.073 0.000 1.022 102 V N -4.584 115.300 119.914 -0.050 0.000 2.969 102 V HA 0.746 4.866 4.120 0.000 0.000 0.304 102 V C -0.782 175.344 176.094 0.052 0.000 1.192 102 V CA -1.303 60.949 62.300 -0.079 0.000 0.962 102 V CB 1.362 33.152 31.823 -0.056 0.000 1.045 102 V HN 0.710 nan 8.190 nan 0.000 0.428 103 A N 4.736 127.615 122.820 0.098 0.000 2.404 103 A HA 0.500 4.820 4.320 0.000 0.000 0.273 103 A C 1.291 178.943 177.584 0.114 0.000 1.144 103 A CA 0.112 52.261 52.037 0.188 0.000 0.806 103 A CB 0.120 19.265 19.000 0.241 0.000 1.080 103 A HN 1.452 nan 8.150 nan 0.000 0.509 104 R N 1.507 122.067 120.500 0.099 0.000 2.388 104 R HA -0.188 4.153 4.340 0.000 0.000 0.233 104 R C 0.029 176.375 176.300 0.076 0.000 1.156 104 R CA 1.831 57.977 56.100 0.077 0.000 1.036 104 R CB -0.228 30.109 30.300 0.061 0.000 0.847 104 R HN 0.634 nan 8.270 nan 0.000 0.483 105 E N 1.080 121.332 120.200 0.087 0.000 2.396 105 E HA -0.109 4.241 4.350 0.000 0.000 0.200 105 E C 1.599 178.255 176.600 0.095 0.000 1.023 105 E CA 0.901 57.350 56.400 0.081 0.000 0.857 105 E CB -0.128 29.625 29.700 0.088 0.000 0.775 105 E HN 0.499 nan 8.360 nan 0.000 0.525 106 L N -0.516 120.778 121.223 0.118 0.000 2.049 106 L HA -0.033 4.307 4.340 0.000 0.000 0.203 106 L C 2.532 179.470 176.870 0.114 0.000 1.074 106 L CA 0.891 55.837 54.840 0.176 0.000 0.749 106 L CB -0.494 41.681 42.059 0.194 0.000 0.907 106 L HN 0.057 nan 8.230 nan 0.000 0.439 107 R N 1.032 121.581 120.500 0.080 0.000 2.196 107 R HA -0.261 4.079 4.340 0.000 0.000 0.244 107 R C 1.972 178.283 176.300 0.018 0.000 1.121 107 R CA 2.471 58.599 56.100 0.048 0.000 0.930 107 R CB -0.459 29.863 30.300 0.036 0.000 0.890 107 R HN 0.457 nan 8.270 nan 0.000 0.435 108 E N 0.405 120.613 120.200 0.013 0.000 2.505 108 E HA -0.118 4.232 4.350 0.000 0.000 0.197 108 E C 0.331 176.905 176.600 -0.042 0.000 1.111 108 E CA 0.726 57.119 56.400 -0.011 0.000 0.887 108 E CB 0.275 29.975 29.700 -0.001 0.000 0.913 108 E HN 0.318 nan 8.360 nan 0.000 0.517 109 K N -0.348 120.012 120.400 -0.066 0.000 2.360 109 K HA 0.173 4.494 4.320 0.000 0.000 0.196 109 K C 1.135 177.534 176.600 -0.335 0.000 1.049 109 K CA 0.578 56.756 56.287 -0.182 0.000 1.049 109 K CB 0.971 33.378 32.500 -0.155 0.000 0.881 109 K HN 0.282 nan 8.250 nan 0.000 0.542 110 G N 1.706 110.375 108.800 -0.219 0.000 2.141 110 G HA2 -0.218 3.742 3.960 0.000 0.000 0.231 110 G HA3 -0.218 3.742 3.960 0.000 0.000 0.231 110 G C -0.251 174.538 174.900 -0.185 0.000 0.984 110 G CA -0.446 44.527 45.100 -0.211 0.000 0.660 110 G HN 0.162 nan 8.290 nan 0.000 0.525 111 F N 1.675 121.624 119.950 -0.003 0.000 2.640 111 F HA 0.501 5.028 4.527 0.000 0.000 0.331 111 F C 1.896 177.691 175.800 -0.008 0.000 1.200 111 F CA -1.094 56.903 58.000 -0.006 0.000 1.278 111 F CB 0.166 39.162 39.000 -0.006 0.000 1.571 111 F HN 0.001 nan 8.300 nan 0.000 0.576 112 M N -0.213 119.485 119.600 0.164 0.000 2.064 112 M HA -0.156 4.324 4.480 0.000 0.000 0.260 112 M C 2.438 178.785 176.300 0.078 0.000 1.073 112 M CA 1.292 56.647 55.300 0.092 0.000 1.124 112 M CB -0.900 31.731 32.600 0.052 0.000 1.326 112 M HN 0.168 nan 8.290 nan 0.000 0.410 113 K N 0.960 121.408 120.400 0.080 0.000 2.127 113 K HA -0.204 4.116 4.320 0.000 0.000 0.212 113 K C 1.520 178.127 176.600 0.012 0.000 1.050 113 K CA 1.785 58.097 56.287 0.041 0.000 0.929 113 K CB -0.567 31.959 32.500 0.043 0.000 0.715 113 K HN 0.212 nan 8.250 nan 0.000 0.457 114 I N -0.305 120.274 120.570 0.015 0.000 2.072 114 I HA -0.235 3.935 4.170 0.000 0.000 0.235 114 I C 2.203 178.312 176.117 -0.015 0.000 1.058 114 I CA 1.122 62.399 61.300 -0.039 0.000 1.320 114 I CB -1.024 36.922 38.000 -0.090 0.000 1.047 114 I HN -0.095 nan 8.210 nan 0.000 0.397 115 V N 1.241 121.167 119.914 0.020 0.000 2.277 115 V HA -0.357 3.763 4.120 0.000 0.000 0.255 115 V C 2.509 178.608 176.094 0.007 0.000 1.074 115 V CA 2.450 64.763 62.300 0.020 0.000 1.058 115 V CB -1.614 30.233 31.823 0.040 0.000 0.656 115 V HN 0.668 nan 8.190 nan 0.000 0.449 116 S N -0.971 114.734 115.700 0.008 0.000 2.537 116 S HA -0.029 4.441 4.470 0.000 0.000 0.240 116 S C 1.625 176.216 174.600 -0.015 0.000 0.981 116 S CA 1.385 59.585 58.200 0.000 0.000 0.948 116 S CB -0.255 62.948 63.200 0.004 0.000 0.759 116 S HN 0.516 nan 8.310 nan 0.000 0.531 117 L N 0.175 121.382 121.223 -0.027 0.000 2.577 117 L HA 0.485 4.825 4.340 0.000 0.000 0.225 117 L C 1.417 178.253 176.870 -0.057 0.000 1.053 117 L CA 0.440 55.248 54.840 -0.053 0.000 0.866 117 L CB -0.228 41.787 42.059 -0.074 0.000 1.132 117 L HN 0.336 nan 8.230 nan 0.000 0.486 118 A N 0.767 123.562 122.820 -0.041 0.000 2.406 118 A HA 0.269 4.590 4.320 0.000 0.000 0.243 118 A C -1.702 175.874 177.584 -0.014 0.000 1.082 118 A CA -0.537 51.480 52.037 -0.035 0.000 0.786 118 A CB -0.470 18.515 19.000 -0.025 0.000 1.029 118 A HN 0.122 nan 8.150 nan 0.000 0.495 119 P HA 0.137 nan 4.420 nan 0.000 0.257 119 P C -0.307 177.009 177.300 0.026 0.000 1.281 119 P CA 0.524 63.636 63.100 0.019 0.000 0.826 119 P CB 0.282 32.007 31.700 0.041 0.000 1.237 120 E N -0.374 119.841 120.200 0.025 0.000 3.786 120 E HA 0.149 4.499 4.350 0.000 0.000 0.367 120 E C -1.934 174.690 176.600 0.041 0.000 1.072 120 E CA -0.355 56.065 56.400 0.034 0.000 0.852 120 E CB 1.047 30.773 29.700 0.043 0.000 1.231 120 E HN -0.303 nan 8.360 nan 0.000 0.510 121 V N 5.808 125.748 119.914 0.043 0.000 2.311 121 V HA 0.402 4.522 4.120 0.000 0.000 0.275 121 V C 0.610 176.746 176.094 0.070 0.000 1.022 121 V CA -0.507 61.826 62.300 0.055 0.000 0.830 121 V CB 0.515 32.366 31.823 0.047 0.000 1.012 121 V HN 0.539 nan 8.190 nan 0.000 0.452 122 L N 0.000 121.284 121.223 0.102 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.902 54.840 0.104 0.000 0.813 122 L CB 0.000 42.142 42.059 0.139 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502