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 3i8i_1_N 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 0.000 176.383 176.300 0.139 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.540 32.600 -0.099 0.000 1.302 2 I N 3.616 124.266 120.570 0.134 0.000 2.577 2 I HA 0.652 4.822 4.170 0.000 0.000 0.300 2 I C 0.056 176.248 176.117 0.125 0.000 0.990 2 I CA 0.220 61.584 61.300 0.107 0.000 1.283 2 I CB 1.846 39.877 38.000 0.052 0.000 1.411 2 I HN 0.843 nan 8.210 nan 0.000 0.515 3 Q N 5.965 125.811 119.800 0.078 0.000 2.472 3 Q HA 0.521 4.861 4.340 0.000 0.000 0.281 3 Q C -3.057 172.948 176.000 0.008 0.000 0.997 3 Q CA -1.881 53.932 55.803 0.017 0.000 0.828 3 Q CB 2.347 31.063 28.738 -0.038 0.000 1.443 3 Q HN 0.265 nan 8.270 nan 0.000 0.390 4 P HA -0.171 nan 4.420 nan 0.000 0.259 4 P C -0.155 177.156 177.300 0.017 0.000 1.163 4 P CA 0.982 64.079 63.100 -0.006 0.000 0.760 4 P CB 0.988 32.675 31.700 -0.021 0.000 0.762 5 Q N -0.127 119.698 119.800 0.042 0.000 7.609 5 Q HA -0.109 4.231 4.340 0.000 0.000 0.355 5 Q C -0.092 176.003 176.000 0.157 0.000 1.059 5 Q CA 1.894 57.750 55.803 0.088 0.000 0.556 5 Q CB -2.302 26.472 28.738 0.060 0.000 0.231 5 Q HN 0.565 nan 8.270 nan 0.000 0.905 6 T N 0.968 115.593 114.554 0.119 0.000 2.908 6 T HA 0.233 4.583 4.350 0.000 0.000 0.325 6 T C -0.090 174.748 174.700 0.230 0.000 1.092 6 T CA 0.513 62.704 62.100 0.152 0.000 1.125 6 T CB 0.169 69.096 68.868 0.098 0.000 1.016 6 T HN 0.177 nan 8.240 nan 0.000 0.550 7 Y N 0.991 121.294 120.300 0.005 0.000 2.409 7 Y HA 0.545 5.095 4.550 0.000 0.000 0.339 7 Y C -0.190 175.709 175.900 -0.003 0.000 1.033 7 Y CA -1.370 56.731 58.100 0.001 0.000 1.094 7 Y CB 1.217 39.679 38.460 0.002 0.000 1.210 7 Y HN 0.318 nan 8.280 nan 0.000 0.456 8 L N 2.687 123.931 121.223 0.036 0.000 2.370 8 L HA 0.443 4.783 4.340 0.000 0.000 0.266 8 L C -0.317 176.556 176.870 0.005 0.000 1.002 8 L CA -1.119 53.727 54.840 0.011 0.000 0.818 8 L CB 2.046 44.081 42.059 -0.040 0.000 1.325 8 L HN 0.616 nan 8.230 nan 0.000 0.418 9 E N 0.238 120.446 120.200 0.014 0.000 2.349 9 E HA 0.367 4.717 4.350 0.000 0.000 0.262 9 E C -0.901 175.695 176.600 -0.005 0.000 1.088 9 E CA -0.262 56.150 56.400 0.019 0.000 0.899 9 E CB 1.516 31.231 29.700 0.025 0.000 1.044 9 E HN 0.277 nan 8.360 nan 0.000 0.420 10 V N 2.581 122.502 119.914 0.011 0.000 2.311 10 V HA 0.413 4.533 4.120 0.000 0.000 0.275 10 V C 0.019 176.143 176.094 0.051 0.000 1.022 10 V CA -0.611 61.691 62.300 0.005 0.000 0.830 10 V CB 1.095 32.922 31.823 0.007 0.000 1.012 10 V HN 0.753 nan 8.190 nan 0.000 0.452 11 A N 4.410 127.240 122.820 0.016 0.000 3.202 11 A HA 0.590 4.910 4.320 0.000 0.000 0.258 11 A C 0.163 177.699 177.584 -0.080 0.000 1.572 11 A CA -0.190 51.880 52.037 0.055 0.000 1.241 11 A CB -0.710 18.288 19.000 -0.004 0.000 1.127 11 A HN 0.939 nan 8.150 nan 0.000 0.648 12 D N -1.863 118.495 120.400 -0.069 0.000 2.768 12 D HA 0.115 4.755 4.640 0.000 0.000 0.327 12 D C -0.366 175.896 176.300 -0.064 0.000 1.302 12 D CA -0.457 53.363 54.000 -0.300 0.000 0.897 12 D CB -0.075 40.611 40.800 -0.189 0.000 1.420 12 D HN -0.003 nan 8.370 nan 0.000 0.494 13 N N -1.426 117.214 118.700 -0.099 0.000 2.279 13 N HA 0.030 4.770 4.740 0.000 0.000 0.226 13 N C 0.838 176.375 175.510 0.045 0.000 1.126 13 N CA 0.348 53.457 53.050 0.097 0.000 0.846 13 N CB -0.349 38.208 38.487 0.117 0.000 1.050 13 N HN 0.509 nan 8.380 nan 0.000 0.502 14 T N -4.220 110.339 114.554 0.008 0.000 3.077 14 T HA 0.126 4.476 4.350 0.000 0.000 0.269 14 T C 1.581 176.290 174.700 0.015 0.000 1.146 14 T CA 1.075 63.175 62.100 0.000 0.000 1.091 14 T CB -0.491 68.367 68.868 -0.017 0.000 0.892 14 T HN 0.458 nan 8.240 nan 0.000 0.533 15 G N 1.208 110.029 108.800 0.036 0.000 2.317 15 G HA2 -0.077 3.883 3.960 0.000 0.000 0.227 15 G HA3 -0.077 3.883 3.960 0.000 0.000 0.227 15 G C 0.428 175.342 174.900 0.025 0.000 1.042 15 G CA -0.164 44.956 45.100 0.032 0.000 0.623 15 G HN 1.300 nan 8.290 nan 0.000 0.509 16 A N 0.669 123.497 122.820 0.013 0.000 2.520 16 A HA 0.630 4.950 4.320 0.000 0.000 0.245 16 A C 1.430 179.022 177.584 0.013 0.000 1.072 16 A CA 1.136 53.173 52.037 0.000 0.000 0.761 16 A CB 0.323 19.312 19.000 -0.018 0.000 1.004 16 A HN 0.348 nan 8.150 nan 0.000 0.499 17 R N 0.972 121.478 120.500 0.010 0.000 2.102 17 R HA 0.159 4.499 4.340 0.000 0.000 0.208 17 R C -0.242 176.068 176.300 0.017 0.000 1.131 17 R CA 1.084 57.197 56.100 0.023 0.000 1.054 17 R CB 0.028 30.345 30.300 0.028 0.000 0.954 17 R HN 0.784 nan 8.270 nan 0.000 0.465 18 K N 1.267 121.666 120.400 -0.002 0.000 2.535 18 K HA 0.336 4.656 4.320 0.000 0.000 0.250 18 K C -0.702 175.796 176.600 -0.169 0.000 0.948 18 K CA -0.495 55.775 56.287 -0.030 0.000 0.796 18 K CB 2.503 35.060 32.500 0.096 0.000 1.216 18 K HN -0.020 nan 8.250 nan 0.000 0.432 19 I N 0.631 121.054 120.570 -0.246 0.000 2.740 19 I HA 0.543 4.713 4.170 0.000 0.000 0.303 19 I C -0.886 174.921 176.117 -0.517 0.000 1.044 19 I CA -1.384 59.724 61.300 -0.319 0.000 1.064 19 I CB 1.738 39.632 38.000 -0.177 0.000 1.249 19 I HN 0.804 nan 8.210 nan 0.000 0.433 20 M N 6.670 125.954 119.600 -0.526 0.000 2.149 20 M HA 0.395 4.875 4.480 0.000 0.000 0.342 20 M C -0.466 175.726 176.300 -0.179 0.000 1.068 20 M CA -0.236 54.787 55.300 -0.463 0.000 0.991 20 M CB 1.042 33.402 32.600 -0.400 0.000 1.596 20 M HN 0.863 nan 8.290 nan 0.000 0.439 21 C N 6.492 125.732 119.300 -0.099 0.000 2.523 21 C HA 0.081 4.541 4.460 0.000 0.000 0.406 21 C C 1.358 176.327 174.990 -0.035 0.000 1.449 21 C CA -0.210 58.778 59.018 -0.051 0.000 1.588 21 C CB -0.717 27.014 27.740 -0.015 0.000 2.514 21 C HN 0.989 nan 8.230 nan 0.000 0.606 22 I N 3.532 124.080 120.570 -0.036 0.000 3.445 22 I HA 0.256 4.426 4.170 0.000 0.000 0.288 22 I C 1.209 177.313 176.117 -0.021 0.000 1.198 22 I CA 0.769 62.053 61.300 -0.026 0.000 1.417 22 I CB -0.773 37.209 38.000 -0.029 0.000 1.205 22 I HN 0.701 nan 8.210 nan 0.000 0.448 23 R N -0.300 120.187 120.500 -0.022 0.000 2.947 23 R HA 0.628 4.968 4.340 0.000 0.000 0.253 23 R C -1.531 174.760 176.300 -0.016 0.000 1.208 23 R CA -0.569 55.520 56.100 -0.019 0.000 1.012 23 R CB 2.023 32.315 30.300 -0.015 0.000 1.267 23 R HN -0.240 nan 8.270 nan 0.000 0.473 24 V N 2.876 122.783 119.914 -0.011 0.000 2.555 24 V HA 0.402 4.522 4.120 0.000 0.000 0.283 24 V C -1.471 174.626 176.094 0.005 0.000 1.020 24 V CA -0.580 61.720 62.300 -0.001 0.000 0.883 24 V CB 1.405 33.229 31.823 0.001 0.000 1.030 24 V HN 0.648 nan 8.190 nan 0.000 0.448 25 L N 7.344 128.573 121.223 0.011 0.000 2.505 25 L HA 0.375 4.715 4.340 0.000 0.000 0.279 25 L C 0.804 177.690 176.870 0.027 0.000 1.211 25 L CA 0.426 55.276 54.840 0.017 0.000 1.059 25 L CB -0.143 41.928 42.059 0.019 0.000 1.340 25 L HN 0.752 nan 8.230 nan 0.000 0.447 26 K N 1.000 121.414 120.400 0.022 0.000 3.399 26 K HA 0.364 4.684 4.320 0.000 0.000 0.266 26 K C 0.844 177.455 176.600 0.019 0.000 1.604 26 K CA -0.027 56.276 56.287 0.027 0.000 1.249 26 K CB 0.202 32.723 32.500 0.034 0.000 2.455 26 K HN 0.475 nan 8.250 nan 0.000 0.543 27 G N 0.375 109.185 108.800 0.017 0.000 2.630 27 G HA2 0.071 4.031 3.960 0.000 0.000 0.223 27 G HA3 0.071 4.031 3.960 0.000 0.000 0.223 27 G C 0.737 175.640 174.900 0.006 0.000 1.434 27 G CA 0.252 45.359 45.100 0.012 0.000 1.057 27 G HN 0.387 nan 8.290 nan 0.000 0.570 28 S N -1.076 114.627 115.700 0.004 0.000 2.496 28 S HA -0.007 4.463 4.470 0.000 0.000 0.224 28 S C 0.787 175.385 174.600 -0.005 0.000 0.996 28 S CA 0.922 59.122 58.200 -0.000 0.000 0.927 28 S CB -0.147 63.053 63.200 0.000 0.000 0.774 28 S HN 0.739 nan 8.310 nan 0.000 0.524 29 N N 0.440 119.137 118.700 -0.005 0.000 2.581 29 N HA 0.395 5.135 4.740 0.000 0.000 0.274 29 N C -0.496 175.005 175.510 -0.016 0.000 1.629 29 N CA -0.055 52.986 53.050 -0.014 0.000 0.884 29 N CB -0.176 38.303 38.487 -0.014 0.000 1.423 29 N HN 0.323 nan 8.380 nan 0.000 0.507 30 A N 0.412 123.228 122.820 -0.007 0.000 2.531 30 A HA 0.233 4.553 4.320 0.000 0.000 0.236 30 A C 1.309 178.872 177.584 -0.034 0.000 1.062 30 A CA 0.113 52.153 52.037 0.005 0.000 0.760 30 A CB 0.577 19.590 19.000 0.021 0.000 0.995 30 A HN 0.383 nan 8.150 nan 0.000 0.501 31 K N 0.763 121.144 120.400 -0.031 0.000 2.099 31 K HA 0.168 4.488 4.320 0.000 0.000 0.203 31 K C -0.448 175.906 176.600 -0.410 0.000 1.047 31 K CA 1.376 57.518 56.287 -0.241 0.000 0.963 31 K CB -0.088 32.293 32.500 -0.199 0.000 0.759 31 K HN 0.754 nan 8.250 nan 0.000 0.451 32 Y N -1.502 118.805 120.300 0.011 0.000 2.698 32 Y HA 0.704 5.254 4.550 0.000 0.000 0.332 32 Y C -0.639 175.267 175.900 0.010 0.000 1.119 32 Y CA -1.735 56.371 58.100 0.011 0.000 1.109 32 Y CB 1.308 39.776 38.460 0.013 0.000 1.308 32 Y HN -0.111 nan 8.280 nan 0.000 0.499 33 A N 0.117 123.055 122.820 0.197 0.000 2.374 33 A HA 0.796 5.116 4.320 0.000 0.000 0.317 33 A C -0.415 177.217 177.584 0.079 0.000 1.094 33 A CA -0.354 51.744 52.037 0.100 0.000 0.765 33 A CB 1.823 20.855 19.000 0.054 0.000 1.268 33 A HN 0.727 nan 8.150 nan 0.000 0.438 34 T N -0.626 113.957 114.554 0.048 0.000 2.604 34 T HA 0.608 4.958 4.350 0.000 0.000 0.267 34 T C -0.378 174.325 174.700 0.006 0.000 0.923 34 T CA 0.342 62.459 62.100 0.029 0.000 1.077 34 T CB 0.696 69.584 68.868 0.032 0.000 1.392 34 T HN 1.689 nan 8.240 nan 0.000 0.531 35 V N 0.365 120.282 119.914 0.006 0.000 2.811 35 V HA 0.635 4.755 4.120 0.000 0.000 0.302 35 V C 1.496 177.594 176.094 0.006 0.000 1.063 35 V CA 0.568 62.855 62.300 -0.021 0.000 1.088 35 V CB 0.058 31.878 31.823 -0.004 0.000 0.982 35 V HN 1.575 nan 8.190 nan 0.000 0.485 36 G N 2.209 110.988 108.800 -0.035 0.000 2.199 36 G HA2 -0.199 3.761 3.960 0.000 0.000 0.254 36 G HA3 -0.199 3.761 3.960 0.000 0.000 0.254 36 G C -0.128 174.835 174.900 0.105 0.000 0.982 36 G CA 0.289 45.433 45.100 0.073 0.000 0.632 36 G HN 0.891 nan 8.290 nan 0.000 0.529 37 D N 0.279 120.688 120.400 0.014 0.000 2.210 37 D HA 0.513 5.153 4.640 0.000 0.000 0.249 37 D C 0.538 176.821 176.300 -0.028 0.000 1.078 37 D CA 0.026 54.048 54.000 0.036 0.000 0.875 37 D CB 2.306 43.127 40.800 0.036 0.000 1.175 37 D HN 0.502 nan 8.370 nan 0.000 0.440 38 V N 2.828 122.756 119.914 0.022 0.000 2.743 38 V HA 0.683 4.803 4.120 0.000 0.000 0.301 38 V C -0.101 175.989 176.094 -0.008 0.000 1.057 38 V CA -0.280 62.013 62.300 -0.012 0.000 1.006 38 V CB 1.085 32.944 31.823 0.059 0.000 1.024 38 V HN 0.582 nan 8.190 nan 0.000 0.473 39 I N 3.184 123.737 120.570 -0.028 0.000 3.354 39 I HA 0.810 4.980 4.170 0.000 0.000 0.316 39 I C -1.342 174.759 176.117 -0.027 0.000 1.182 39 I CA -0.995 60.291 61.300 -0.022 0.000 0.942 39 I CB 2.124 40.106 38.000 -0.030 0.000 1.299 39 I HN 0.466 nan 8.210 nan 0.000 0.473 40 V N 1.276 121.174 119.914 -0.027 0.000 2.881 40 V HA 0.979 5.099 4.120 0.000 0.000 0.316 40 V C 0.147 176.214 176.094 -0.044 0.000 1.070 40 V CA -0.091 62.191 62.300 -0.030 0.000 0.976 40 V CB 1.383 33.192 31.823 -0.022 0.000 1.038 40 V HN 1.109 nan 8.190 nan 0.000 0.446 41 A N 1.572 124.361 122.820 -0.052 0.000 2.599 41 A HA 0.810 5.130 4.320 0.000 0.000 0.290 41 A C -0.898 176.643 177.584 -0.072 0.000 1.101 41 A CA -0.459 51.534 52.037 -0.073 0.000 0.674 41 A CB 1.863 20.805 19.000 -0.098 0.000 1.277 41 A HN 0.745 nan 8.150 nan 0.000 0.419 42 S N 0.262 115.907 115.700 -0.091 0.000 2.456 42 S HA 0.531 5.001 4.470 0.000 0.000 0.316 42 S C -0.435 174.101 174.600 -0.106 0.000 1.089 42 S CA -0.431 57.723 58.200 -0.076 0.000 1.101 42 S CB 0.530 63.694 63.200 -0.060 0.000 0.995 42 S HN 1.075 nan 8.310 nan 0.000 0.468 43 V N 6.957 126.823 119.914 -0.080 0.000 2.540 43 V HA 0.142 4.262 4.120 0.000 0.000 0.297 43 V C 1.066 177.114 176.094 -0.077 0.000 1.024 43 V CA 0.334 62.585 62.300 -0.082 0.000 1.105 43 V CB 0.581 32.374 31.823 -0.049 0.000 0.938 43 V HN 0.821 nan 8.190 nan 0.000 0.482 44 K N 2.809 123.147 120.400 -0.103 0.000 2.370 44 K HA 0.299 4.619 4.320 0.000 0.000 0.194 44 K C 0.487 177.095 176.600 0.013 0.000 1.070 44 K CA 0.298 56.558 56.287 -0.045 0.000 0.998 44 K CB 0.903 33.360 32.500 -0.071 0.000 0.911 44 K HN 0.801 nan 8.250 nan 0.000 0.533 45 E N -0.270 119.931 120.200 0.002 0.000 2.321 45 E HA 0.577 4.927 4.350 0.000 0.000 0.278 45 E C -1.864 174.743 176.600 0.010 0.000 0.902 45 E CA -0.543 55.871 56.400 0.025 0.000 0.758 45 E CB 2.074 31.807 29.700 0.054 0.000 1.213 45 E HN 0.064 nan 8.360 nan 0.000 0.426 46 A N 3.304 126.131 122.820 0.012 0.000 2.609 46 A HA 0.627 4.947 4.320 0.000 0.000 0.291 46 A C -1.515 176.077 177.584 0.013 0.000 1.096 46 A CA -0.682 51.361 52.037 0.010 0.000 0.684 46 A CB 0.977 19.979 19.000 0.003 0.000 1.282 46 A HN 0.524 nan 8.150 nan 0.000 0.412 47 I N 1.137 121.716 120.570 0.014 0.000 2.662 47 I HA 0.427 4.597 4.170 0.000 0.000 0.291 47 I C -2.002 174.122 176.117 0.011 0.000 1.046 47 I CA -1.703 59.605 61.300 0.014 0.000 1.361 47 I CB 0.872 38.883 38.000 0.019 0.000 1.429 47 I HN 0.401 nan 8.210 nan 0.000 0.558 48 P HA 0.133 nan 4.420 nan 0.000 0.268 48 P C -0.797 176.508 177.300 0.008 0.000 1.205 48 P CA -0.225 62.880 63.100 0.008 0.000 0.771 48 P CB 0.260 31.964 31.700 0.007 0.000 0.858 49 R N 0.161 120.665 120.500 0.007 0.000 3.405 49 R HA -0.182 4.158 4.340 0.000 0.000 0.258 49 R C 0.137 176.442 176.300 0.008 0.000 1.030 49 R CA 0.781 56.885 56.100 0.007 0.000 0.691 49 R CB -2.567 27.737 30.300 0.006 0.000 1.093 49 R HN 0.555 nan 8.270 nan 0.000 0.448 50 G N -0.785 108.020 108.800 0.008 0.000 2.621 50 G HA2 0.500 4.460 3.960 0.000 0.000 0.271 50 G HA3 0.500 4.460 3.960 0.000 0.000 0.271 50 G C 0.999 175.902 174.900 0.006 0.000 1.236 50 G CA -0.200 44.906 45.100 0.010 0.000 0.958 50 G HN 0.454 nan 8.290 nan 0.000 0.512 51 A N -1.212 121.611 122.820 0.006 0.000 2.238 51 A HA 0.483 4.803 4.320 0.000 0.000 0.208 51 A C 0.436 178.019 177.584 -0.003 0.000 1.177 51 A CA 0.448 52.486 52.037 0.001 0.000 0.804 51 A CB 0.060 19.059 19.000 -0.001 0.000 0.823 51 A HN 0.508 nan 8.150 nan 0.000 0.482 52 V N 0.633 120.546 119.914 -0.002 0.000 2.623 52 V HA 0.349 4.469 4.120 0.000 0.000 0.304 52 V C -1.023 175.068 176.094 -0.005 0.000 1.054 52 V CA -0.864 61.432 62.300 -0.007 0.000 0.882 52 V CB 2.122 33.938 31.823 -0.012 0.000 1.002 52 V HN 0.369 nan 8.190 nan 0.000 0.424 53 K N 2.405 122.801 120.400 -0.007 0.000 2.139 53 K HA 0.567 4.887 4.320 0.000 0.000 0.243 53 K C -0.051 176.544 176.600 -0.009 0.000 0.983 53 K CA -0.679 55.605 56.287 -0.005 0.000 0.890 53 K CB 0.907 33.405 32.500 -0.003 0.000 1.090 53 K HN 0.627 nan 8.250 nan 0.000 0.445 54 E N 0.252 120.448 120.200 -0.006 0.000 2.392 54 E HA 0.213 4.563 4.350 0.000 0.000 0.264 54 E C 0.493 177.088 176.600 -0.009 0.000 1.024 54 E CA 0.574 56.969 56.400 -0.008 0.000 0.903 54 E CB 0.354 30.054 29.700 0.000 0.000 0.963 54 E HN 0.777 nan 8.360 nan 0.000 0.432 55 G N 2.733 111.524 108.800 -0.015 0.000 2.141 55 G HA2 -0.201 3.759 3.960 0.000 0.000 0.242 55 G HA3 -0.201 3.759 3.960 0.000 0.000 0.242 55 G C -0.341 174.549 174.900 -0.016 0.000 0.982 55 G CA -0.107 44.986 45.100 -0.013 0.000 0.662 55 G HN 0.524 nan 8.290 nan 0.000 0.527 56 D N -0.143 120.245 120.400 -0.021 0.000 2.210 56 D HA 0.530 5.170 4.640 0.000 0.000 0.249 56 D C 0.502 176.786 176.300 -0.026 0.000 1.062 56 D CA -0.228 53.760 54.000 -0.020 0.000 0.891 56 D CB 1.859 42.647 40.800 -0.020 0.000 1.186 56 D HN 0.081 nan 8.370 nan 0.000 0.432 57 V N 2.861 122.761 119.914 -0.023 0.000 2.432 57 V HA 0.409 4.529 4.120 0.000 0.000 0.275 57 V C 0.524 176.603 176.094 -0.026 0.000 1.043 57 V CA -0.390 61.894 62.300 -0.026 0.000 0.925 57 V CB 1.154 32.965 31.823 -0.020 0.000 0.985 57 V HN 0.413 nan 8.190 nan 0.000 0.466 58 V N 2.812 122.706 119.914 -0.033 0.000 3.156 58 V HA 0.726 4.846 4.120 0.000 0.000 0.311 58 V C -0.777 175.297 176.094 -0.032 0.000 1.208 58 V CA -1.192 61.089 62.300 -0.032 0.000 1.063 58 V CB 2.468 34.269 31.823 -0.037 0.000 1.098 58 V HN 0.701 nan 8.190 nan 0.000 0.452 59 K N 1.163 121.546 120.400 -0.029 0.000 2.507 59 K HA 0.826 5.146 4.320 0.000 0.000 0.253 59 K C -0.521 176.055 176.600 -0.041 0.000 0.969 59 K CA -0.120 56.151 56.287 -0.027 0.000 0.908 59 K CB 1.613 34.108 32.500 -0.008 0.000 1.127 59 K HN 1.140 nan 8.250 nan 0.000 0.437 60 A N 2.016 124.800 122.820 -0.060 0.000 2.346 60 A HA 0.754 5.074 4.320 0.000 0.000 0.313 60 A C -1.258 176.252 177.584 -0.123 0.000 1.140 60 A CA -0.729 51.253 52.037 -0.091 0.000 0.826 60 A CB 1.779 20.723 19.000 -0.093 0.000 1.332 60 A HN 0.430 nan 8.150 nan 0.000 0.457 61 V N 0.966 120.760 119.914 -0.200 0.000 2.656 61 V HA 0.556 4.676 4.120 0.000 0.000 0.307 61 V C -0.453 175.480 176.094 -0.268 0.000 1.051 61 V CA -0.585 61.537 62.300 -0.297 0.000 0.893 61 V CB 1.699 33.135 31.823 -0.645 0.000 0.999 61 V HN 0.815 nan 8.190 nan 0.000 0.426 62 V N 6.877 126.666 119.914 -0.208 0.000 2.673 62 V HA 0.121 4.241 4.120 0.000 0.000 0.303 62 V C 1.168 177.137 176.094 -0.208 0.000 1.046 62 V CA 1.193 63.393 62.300 -0.166 0.000 1.126 62 V CB 1.178 32.939 31.823 -0.103 0.000 0.934 62 V HN 1.088 nan 8.190 nan 0.000 0.487 63 V N 2.212 121.998 119.914 -0.214 0.000 3.431 63 V HA 0.492 4.612 4.120 0.000 0.000 0.255 63 V C 0.613 176.491 176.094 -0.360 0.000 1.403 63 V CA 0.021 62.175 62.300 -0.242 0.000 1.101 63 V CB 0.234 31.921 31.823 -0.227 0.000 0.891 63 V HN 0.726 nan 8.190 nan 0.000 0.446 64 R N 0.137 120.401 120.500 -0.393 0.000 2.651 64 R HA 0.730 5.070 4.340 0.000 0.000 0.278 64 R C -1.206 174.922 176.300 -0.286 0.000 1.010 64 R CA 0.276 55.981 56.100 -0.658 0.000 0.896 64 R CB 2.231 32.033 30.300 -0.830 0.000 1.211 64 R HN 0.395 nan 8.270 nan 0.000 0.456 65 T N 0.086 114.567 114.554 -0.122 0.000 2.894 65 T HA 0.276 4.626 4.350 0.000 0.000 0.309 65 T C 0.277 175.072 174.700 0.158 0.000 1.208 65 T CA -0.730 61.393 62.100 0.038 0.000 1.016 65 T CB 1.570 70.461 68.868 0.038 0.000 1.192 65 T HN 0.456 nan 8.240 nan 0.000 0.491 66 K N 1.039 121.503 120.400 0.106 0.000 2.076 66 K HA 0.042 4.362 4.320 0.000 0.000 0.204 66 K C 0.716 177.364 176.600 0.081 0.000 1.051 66 K CA 0.593 56.942 56.287 0.103 0.000 0.949 66 K CB -0.235 32.306 32.500 0.068 0.000 0.726 66 K HN 0.338 nan 8.250 nan 0.000 0.443 67 K N 4.036 124.470 120.400 0.057 0.000 2.419 67 K HA -0.066 4.254 4.320 0.000 0.000 0.282 67 K C -0.091 176.535 176.600 0.044 0.000 1.056 67 K CA 0.150 56.455 56.287 0.029 0.000 1.035 67 K CB 0.164 32.663 32.500 -0.001 0.000 0.921 67 K HN 0.106 nan 8.250 nan 0.000 0.472 68 E N 5.607 125.824 120.200 0.028 0.000 2.502 68 E HA -0.100 4.250 4.350 0.000 0.000 0.261 68 E C -0.202 176.414 176.600 0.028 0.000 0.974 68 E CA 0.406 56.821 56.400 0.025 0.000 0.936 68 E CB 0.104 29.802 29.700 -0.003 0.000 0.926 68 E HN 0.496 nan 8.360 nan 0.000 0.459 69 I N 1.405 122.003 120.570 0.047 0.000 2.428 69 I HA 0.282 4.452 4.170 0.000 0.000 0.296 69 I C 0.720 176.851 176.117 0.023 0.000 0.985 69 I CA -0.934 60.393 61.300 0.045 0.000 1.260 69 I CB 0.782 38.831 38.000 0.082 0.000 1.389 69 I HN 0.246 nan 8.210 nan 0.000 0.484 70 K N 5.055 125.464 120.400 0.015 0.000 2.098 70 K HA 0.543 4.863 4.320 0.000 0.000 0.258 70 K C -0.551 176.057 176.600 0.013 0.000 0.973 70 K CA -0.893 55.398 56.287 0.007 0.000 0.898 70 K CB 1.370 33.870 32.500 0.001 0.000 1.057 70 K HN 0.440 nan 8.250 nan 0.000 0.447 71 R N 1.776 122.281 120.500 0.009 0.000 2.637 71 R HA 0.224 4.564 4.340 0.000 0.000 0.291 71 R C -1.922 174.383 176.300 0.008 0.000 0.963 71 R CA -2.052 54.055 56.100 0.012 0.000 0.901 71 R CB 1.180 31.486 30.300 0.010 0.000 1.160 71 R HN 0.463 nan 8.270 nan 0.000 0.457 72 P HA -0.145 nan 4.420 nan 0.000 0.223 72 P C 0.272 177.575 177.300 0.005 0.000 1.144 72 P CA 1.147 64.251 63.100 0.007 0.000 0.783 72 P CB 0.222 31.927 31.700 0.009 0.000 0.771 73 D N -1.207 119.195 120.400 0.004 0.000 2.325 73 D HA 0.114 4.754 4.640 0.000 0.000 0.234 73 D C 1.406 177.706 176.300 -0.000 0.000 1.122 73 D CA 0.240 54.242 54.000 0.002 0.000 0.850 73 D CB -0.858 39.944 40.800 0.003 0.000 0.921 73 D HN 0.248 nan 8.370 nan 0.000 0.513 74 G N 0.091 108.890 108.800 -0.001 0.000 2.199 74 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 74 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 74 G C 0.398 175.295 174.900 -0.006 0.000 0.982 74 G CA 0.445 45.543 45.100 -0.003 0.000 0.632 74 G HN 0.829 nan 8.290 nan 0.000 0.529 75 S N -0.277 115.419 115.700 -0.006 0.000 2.654 75 S HA 0.927 5.397 4.470 0.000 0.000 0.283 75 S C 0.116 174.709 174.600 -0.012 0.000 1.180 75 S CA 0.476 58.669 58.200 -0.011 0.000 1.021 75 S CB 2.492 65.684 63.200 -0.013 0.000 1.018 75 S HN 1.921 nan 8.310 nan 0.000 0.532 76 A N 1.219 124.026 122.820 -0.021 0.000 2.430 76 A HA 0.880 5.200 4.320 0.000 0.000 0.300 76 A C -1.037 176.518 177.584 -0.048 0.000 1.124 76 A CA -0.825 51.198 52.037 -0.023 0.000 0.766 76 A CB 1.323 20.310 19.000 -0.022 0.000 1.328 76 A HN 0.927 nan 8.150 nan 0.000 0.424 77 I N 0.722 121.258 120.570 -0.057 0.000 2.680 77 I HA 0.543 4.713 4.170 0.000 0.000 0.291 77 I C -0.903 175.126 176.117 -0.147 0.000 1.244 77 I CA -0.318 60.896 61.300 -0.144 0.000 1.042 77 I CB 1.846 39.763 38.000 -0.139 0.000 1.277 77 I HN 1.036 nan 8.210 nan 0.000 0.423 78 R N 5.496 125.845 120.500 -0.252 0.000 2.771 78 R HA 0.744 5.084 4.340 0.000 0.000 0.274 78 R C -1.910 174.230 176.300 -0.267 0.000 0.987 78 R CA -0.408 55.627 56.100 -0.109 0.000 0.908 78 R CB 1.930 32.216 30.300 -0.025 0.000 1.213 78 R HN 0.269 nan 8.270 nan 0.000 0.468 79 F N -0.097 119.855 119.950 0.004 0.000 2.629 79 F HA 0.391 4.918 4.527 0.000 0.000 0.386 79 F C 0.759 176.563 175.800 0.008 0.000 1.135 79 F CA -0.859 57.146 58.000 0.007 0.000 1.116 79 F CB 1.067 40.072 39.000 0.009 0.000 1.426 79 F HN 0.512 nan 8.300 nan 0.000 0.501 80 D N -0.005 120.537 120.400 0.236 0.000 2.463 80 D HA 0.182 4.822 4.640 0.000 0.000 0.224 80 D C -1.192 175.169 176.300 0.102 0.000 1.174 80 D CA 0.419 54.494 54.000 0.125 0.000 0.829 80 D CB -0.229 40.622 40.800 0.086 0.000 0.993 80 D HN 0.592 nan 8.370 nan 0.000 0.497 81 D N -1.532 118.936 120.400 0.113 0.000 2.751 81 D HA 0.099 4.739 4.640 0.000 0.000 0.236 81 D C -1.117 175.201 176.300 0.031 0.000 1.196 81 D CA -0.739 53.299 54.000 0.064 0.000 0.741 81 D CB -0.115 40.716 40.800 0.050 0.000 1.474 81 D HN -0.333 nan 8.370 nan 0.000 0.452 82 N N -0.062 118.651 118.700 0.022 0.000 2.444 82 N HA 0.688 5.428 4.740 0.000 0.000 0.271 82 N C -0.884 174.605 175.510 -0.035 0.000 1.069 82 N CA -0.344 52.699 53.050 -0.011 0.000 0.965 82 N CB 1.774 40.271 38.487 0.017 0.000 1.092 82 N HN 0.704 nan 8.380 nan 0.000 0.476 83 A N 0.816 123.581 122.820 -0.093 0.000 2.469 83 A HA 0.960 5.280 4.320 0.000 0.000 0.299 83 A C -0.994 176.520 177.584 -0.118 0.000 1.098 83 A CA -0.547 51.435 52.037 -0.091 0.000 0.737 83 A CB 1.437 20.374 19.000 -0.105 0.000 1.312 83 A HN 0.701 nan 8.150 nan 0.000 0.414 84 A N -0.518 122.240 122.820 -0.104 0.000 2.533 84 A HA 0.846 5.166 4.320 0.000 0.000 0.293 84 A C -1.581 175.929 177.584 -0.123 0.000 1.228 84 A CA -0.490 51.470 52.037 -0.128 0.000 0.689 84 A CB 1.034 19.966 19.000 -0.114 0.000 1.303 84 A HN 1.632 nan 8.150 nan 0.000 0.444 85 V N 0.809 120.638 119.914 -0.142 0.000 2.612 85 V HA 0.325 4.445 4.120 0.000 0.000 0.301 85 V C -0.975 175.051 176.094 -0.113 0.000 1.059 85 V CA -0.323 61.900 62.300 -0.129 0.000 0.886 85 V CB 1.338 33.069 31.823 -0.152 0.000 1.007 85 V HN 0.698 nan 8.190 nan 0.000 0.426 86 I N 6.103 126.622 120.570 -0.084 0.000 2.775 86 I HA 0.198 4.368 4.170 0.000 0.000 0.290 86 I C 0.196 176.280 176.117 -0.055 0.000 1.203 86 I CA 0.823 62.084 61.300 -0.065 0.000 1.433 86 I CB 0.139 38.109 38.000 -0.049 0.000 1.354 86 I HN 0.592 nan 8.210 nan 0.000 0.579 87 I N 2.623 123.170 120.570 -0.038 0.000 2.722 87 I HA 0.565 4.735 4.170 0.000 0.000 0.295 87 I C -0.636 175.483 176.117 0.002 0.000 1.161 87 I CA -1.196 60.098 61.300 -0.010 0.000 1.032 87 I CB 2.037 40.046 38.000 0.014 0.000 1.244 87 I HN 0.598 nan 8.210 nan 0.000 0.421 88 N N 3.279 121.984 118.700 0.009 0.000 2.347 88 N HA 0.164 4.904 4.740 0.000 0.000 0.253 88 N C 0.265 175.786 175.510 0.018 0.000 1.274 88 N CA -0.522 52.532 53.050 0.008 0.000 0.941 88 N CB 0.193 38.684 38.487 0.006 0.000 1.200 88 N HN 0.612 nan 8.380 nan 0.000 0.514 89 N N -0.666 118.041 118.700 0.012 0.000 2.588 89 N HA -0.140 4.600 4.740 0.000 0.000 0.190 89 N C 0.150 175.671 175.510 0.018 0.000 1.094 89 N CA 0.862 53.921 53.050 0.015 0.000 0.921 89 N CB -0.083 38.409 38.487 0.008 0.000 0.959 89 N HN 0.597 nan 8.380 nan 0.000 0.448 90 Q N 0.022 119.833 119.800 0.019 0.000 2.319 90 Q HA 0.242 4.582 4.340 0.000 0.000 0.202 90 Q C -0.022 175.995 176.000 0.029 0.000 0.896 90 Q CA -0.199 55.613 55.803 0.015 0.000 0.942 90 Q CB 0.426 29.168 28.738 0.007 0.000 1.083 90 Q HN 0.047 nan 8.270 nan 0.000 0.510 91 L N 0.688 121.945 121.223 0.057 0.000 3.754 91 L HA -0.210 4.130 4.340 0.000 0.000 0.410 91 L C -0.922 176.031 176.870 0.137 0.000 1.230 91 L CA 0.969 55.882 54.840 0.122 0.000 0.901 91 L CB -2.536 39.612 42.059 0.148 0.000 1.982 91 L HN 0.359 nan 8.230 nan 0.000 0.822 92 E N 1.383 121.629 120.200 0.076 0.000 2.195 92 E HA 0.490 4.840 4.350 0.000 0.000 0.271 92 E C -2.090 174.532 176.600 0.035 0.000 0.923 92 E CA -2.099 54.338 56.400 0.062 0.000 0.790 92 E CB 1.419 31.137 29.700 0.030 0.000 1.155 92 E HN 0.009 nan 8.360 nan 0.000 0.402 93 P HA -0.110 nan 4.420 nan 0.000 0.260 93 P C 0.048 177.336 177.300 -0.019 0.000 1.172 93 P CA 0.505 63.596 63.100 -0.014 0.000 0.760 93 P CB 0.831 32.514 31.700 -0.030 0.000 0.773 94 R N 2.357 122.841 120.500 -0.027 0.000 2.090 94 R HA 0.023 4.363 4.340 0.000 0.000 0.228 94 R C 1.412 177.695 176.300 -0.028 0.000 1.110 94 R CA 1.277 57.364 56.100 -0.023 0.000 0.973 94 R CB -0.103 30.183 30.300 -0.023 0.000 0.869 94 R HN 0.600 nan 8.270 nan 0.000 0.440 95 G N -0.763 108.012 108.800 -0.043 0.000 2.521 95 G HA2 0.311 4.271 3.960 0.000 0.000 0.323 95 G HA3 0.311 4.271 3.960 0.000 0.000 0.323 95 G C -0.097 174.766 174.900 -0.062 0.000 1.211 95 G CA -0.453 44.618 45.100 -0.047 0.000 0.979 95 G HN 0.203 nan 8.290 nan 0.000 0.490 96 T N -2.151 112.367 114.554 -0.060 0.000 2.914 96 T HA 0.474 4.824 4.350 0.000 0.000 0.313 96 T C 0.676 175.301 174.700 -0.125 0.000 1.137 96 T CA -0.406 61.654 62.100 -0.067 0.000 0.946 96 T CB 0.259 69.103 68.868 -0.040 0.000 1.558 96 T HN 0.836 nan 8.240 nan 0.000 0.565 97 R N -0.413 120.010 120.500 -0.128 0.000 3.507 97 R HA -0.079 4.261 4.340 0.000 0.000 0.096 97 R C -0.566 175.449 176.300 -0.475 0.000 1.147 97 R CA 0.567 56.536 56.100 -0.219 0.000 0.833 97 R CB -0.889 29.325 30.300 -0.144 0.000 1.956 97 R HN 0.907 nan 8.270 nan 0.000 0.161 98 V N 3.616 123.229 119.914 -0.502 0.000 3.001 98 V HA 0.892 5.012 4.120 0.000 0.000 0.314 98 V C -1.129 174.579 176.094 -0.643 0.000 1.099 98 V CA -0.915 60.996 62.300 -0.647 0.000 0.989 98 V CB 2.060 33.704 31.823 -0.297 0.000 1.040 98 V HN 0.530 nan 8.190 nan 0.000 0.434 99 F N 2.119 122.059 119.950 -0.018 0.000 2.532 99 F HA 1.014 5.541 4.527 0.000 0.000 0.321 99 F C 0.791 176.583 175.800 -0.013 0.000 1.089 99 F CA -0.044 57.950 58.000 -0.010 0.000 0.926 99 F CB 1.571 40.566 39.000 -0.008 0.000 1.168 99 F HN 1.307 nan 8.300 nan 0.000 0.459 100 G N 2.091 111.009 108.800 0.197 0.000 2.757 100 G HA2 -0.021 3.939 3.960 0.000 0.000 0.638 100 G HA3 -0.021 3.939 3.960 0.000 0.000 0.638 100 G C -3.290 171.664 174.900 0.090 0.000 1.344 100 G CA -1.398 43.775 45.100 0.123 0.000 0.855 100 G HN 0.494 nan 8.290 nan 0.000 0.537 101 P HA 0.613 nan 4.420 nan 0.000 0.277 101 P C -0.074 177.259 177.300 0.054 0.000 1.271 101 P CA 0.219 63.418 63.100 0.165 0.000 0.795 101 P CB 1.216 33.139 31.700 0.372 0.000 1.101 102 V N -4.803 115.167 119.914 0.093 0.000 3.204 102 V HA 0.846 4.966 4.120 0.000 0.000 0.298 102 V C -1.058 175.112 176.094 0.126 0.000 1.328 102 V CA -1.530 60.757 62.300 -0.023 0.000 1.035 102 V CB 1.290 33.092 31.823 -0.035 0.000 1.095 102 V HN 0.614 nan 8.190 nan 0.000 0.442 103 A N 1.782 124.658 122.820 0.093 0.000 2.327 103 A HA 0.642 4.962 4.320 0.000 0.000 0.283 103 A C 1.039 178.686 177.584 0.105 0.000 1.127 103 A CA -0.450 51.693 52.037 0.176 0.000 0.810 103 A CB 0.521 19.631 19.000 0.185 0.000 1.066 103 A HN 0.954 nan 8.150 nan 0.000 0.492 104 R N 0.857 121.418 120.500 0.101 0.000 2.170 104 R HA -0.190 4.150 4.340 0.000 0.000 0.242 104 R C 1.091 177.437 176.300 0.077 0.000 1.145 104 R CA 1.780 57.925 56.100 0.076 0.000 0.984 104 R CB -0.129 30.208 30.300 0.061 0.000 0.869 104 R HN 0.840 nan 8.270 nan 0.000 0.455 105 E N 0.926 121.175 120.200 0.082 0.000 2.147 105 E HA -0.185 4.165 4.350 0.000 0.000 0.199 105 E C 1.807 178.477 176.600 0.116 0.000 1.005 105 E CA 0.995 57.446 56.400 0.085 0.000 0.810 105 E CB -0.230 29.518 29.700 0.080 0.000 0.736 105 E HN 0.311 nan 8.360 nan 0.000 0.460 106 L N -0.163 121.133 121.223 0.121 0.000 2.127 106 L HA -0.234 4.106 4.340 0.000 0.000 0.211 106 L C 2.547 179.552 176.870 0.225 0.000 1.089 106 L CA 1.302 56.269 54.840 0.211 0.000 0.757 106 L CB -0.287 41.845 42.059 0.121 0.000 0.899 106 L HN 0.132 nan 8.230 nan 0.000 0.434 107 R N 0.352 120.925 120.500 0.123 0.000 2.062 107 R HA -0.181 4.159 4.340 0.000 0.000 0.231 107 R C 2.164 178.492 176.300 0.047 0.000 1.136 107 R CA 1.668 57.812 56.100 0.075 0.000 0.948 107 R CB -0.057 30.275 30.300 0.053 0.000 0.845 107 R HN 0.360 nan 8.270 nan 0.000 0.430 108 E N -0.022 120.210 120.200 0.053 0.000 2.160 108 E HA -0.181 4.169 4.350 0.000 0.000 0.195 108 E C 1.693 178.305 176.600 0.021 0.000 0.991 108 E CA 0.936 57.356 56.400 0.033 0.000 0.810 108 E CB 0.135 29.860 29.700 0.041 0.000 0.742 108 E HN 0.119 nan 8.360 nan 0.000 0.466 109 K N -0.764 119.673 120.400 0.061 0.000 2.418 109 K HA 0.035 4.355 4.320 0.000 0.000 0.195 109 K C 1.190 177.662 176.600 -0.214 0.000 1.035 109 K CA 0.837 57.143 56.287 0.031 0.000 1.003 109 K CB 0.895 33.555 32.500 0.267 0.000 0.793 109 K HN 0.306 nan 8.250 nan 0.000 0.494 110 G N 1.073 109.758 108.800 -0.191 0.000 2.148 110 G HA2 -0.208 3.752 3.960 0.000 0.000 0.203 110 G HA3 -0.208 3.752 3.960 0.000 0.000 0.203 110 G C -0.113 174.532 174.900 -0.424 0.000 0.993 110 G CA -0.511 44.398 45.100 -0.318 0.000 0.661 110 G HN 0.184 nan 8.290 nan 0.000 0.518 111 F N 2.192 122.136 119.950 -0.010 0.000 2.606 111 F HA 0.465 4.992 4.527 0.000 0.000 0.347 111 F C 2.073 177.864 175.800 -0.015 0.000 1.207 111 F CA -0.826 57.165 58.000 -0.015 0.000 1.306 111 F CB 0.097 39.086 39.000 -0.020 0.000 1.657 111 F HN -0.037 nan 8.300 nan 0.000 0.606 112 M N 0.337 119.973 119.600 0.059 0.000 2.443 112 M HA -0.266 4.214 4.480 0.000 0.000 0.267 112 M C 2.531 178.861 176.300 0.049 0.000 1.069 112 M CA 1.682 57.007 55.300 0.040 0.000 1.085 112 M CB -1.169 31.434 32.600 0.005 0.000 1.243 112 M HN 0.357 nan 8.290 nan 0.000 0.464 113 K N 0.228 120.651 120.400 0.038 0.000 2.090 113 K HA -0.236 4.083 4.320 0.000 0.000 0.218 113 K C 1.878 178.492 176.600 0.024 0.000 1.055 113 K CA 1.969 58.272 56.287 0.025 0.000 0.941 113 K CB -0.202 32.311 32.500 0.021 0.000 0.722 113 K HN 0.221 nan 8.250 nan 0.000 0.458 114 I N 1.179 121.776 120.570 0.045 0.000 2.091 114 I HA -0.273 3.897 4.170 0.000 0.000 0.239 114 I C 2.583 178.705 176.117 0.009 0.000 1.061 114 I CA 1.732 63.041 61.300 0.015 0.000 1.317 114 I CB -1.578 36.436 38.000 0.023 0.000 1.031 114 I HN 0.262 nan 8.210 nan 0.000 0.401 115 V N -1.379 118.559 119.914 0.039 0.000 2.568 115 V HA -0.227 3.893 4.120 0.000 0.000 0.253 115 V C 2.617 178.723 176.094 0.020 0.000 1.072 115 V CA 2.133 64.453 62.300 0.032 0.000 1.084 115 V CB -0.953 30.901 31.823 0.051 0.000 0.676 115 V HN 0.386 nan 8.190 nan 0.000 0.469 116 S N 1.333 117.042 115.700 0.016 0.000 2.343 116 S HA -0.101 4.369 4.470 0.000 0.000 0.212 116 S C 1.691 176.290 174.600 -0.002 0.000 1.033 116 S CA 1.963 60.168 58.200 0.009 0.000 1.004 116 S CB -0.626 62.578 63.200 0.007 0.000 0.977 116 S HN 0.605 nan 8.310 nan 0.000 0.427 117 L N 1.995 123.208 121.223 -0.016 0.000 2.661 117 L HA 0.102 4.442 4.340 0.000 0.000 0.236 117 L C 1.114 177.962 176.870 -0.037 0.000 1.176 117 L CA 0.689 55.508 54.840 -0.035 0.000 0.836 117 L CB -1.281 40.738 42.059 -0.067 0.000 0.960 117 L HN 0.299 nan 8.230 nan 0.000 0.455 118 A N 0.529 123.337 122.820 -0.019 0.000 2.401 118 A HA 0.383 4.703 4.320 0.000 0.000 0.259 118 A C -0.954 176.641 177.584 0.019 0.000 1.103 118 A CA -0.960 51.074 52.037 -0.006 0.000 0.789 118 A CB -0.004 18.998 19.000 0.004 0.000 1.035 118 A HN 0.071 nan 8.150 nan 0.000 0.491 119 P HA -0.022 nan 4.420 nan 0.000 0.222 119 P C 0.115 177.445 177.300 0.050 0.000 1.153 119 P CA 1.070 64.200 63.100 0.050 0.000 0.798 119 P CB 0.378 32.122 31.700 0.074 0.000 0.796 120 E N -0.559 119.676 120.200 0.058 0.000 2.343 120 E HA 0.385 4.735 4.350 0.000 0.000 0.286 120 E C -1.828 174.818 176.600 0.078 0.000 0.915 120 E CA -0.652 55.786 56.400 0.063 0.000 0.784 120 E CB 2.139 31.881 29.700 0.069 0.000 1.251 120 E HN -0.341 nan 8.360 nan 0.000 0.407 121 V N 5.755 125.711 119.914 0.069 0.000 2.435 121 V HA 0.565 4.685 4.120 0.000 0.000 0.290 121 V C -0.065 176.080 176.094 0.084 0.000 1.030 121 V CA -0.359 61.990 62.300 0.081 0.000 0.881 121 V CB 1.073 32.932 31.823 0.060 0.000 0.983 121 V HN 0.645 nan 8.190 nan 0.000 0.445 122 L N 0.000 121.294 121.223 0.119 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.889 54.840 0.082 0.000 0.813 122 L CB 0.000 42.090 42.059 0.051 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502