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 3huz_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 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.369 32.600 -0.385 0.000 1.302 2 I N 4.332 124.933 120.570 0.052 0.000 2.347 2 I HA 0.217 4.387 4.170 0.000 0.000 0.294 2 I C 0.372 176.569 176.117 0.134 0.000 1.090 2 I CA 0.494 61.837 61.300 0.073 0.000 1.314 2 I CB 0.424 38.450 38.000 0.043 0.000 1.423 2 I HN 0.854 nan 8.210 nan 0.000 0.503 3 Q N 8.882 128.777 119.800 0.159 0.000 2.241 3 Q HA 0.643 4.983 4.340 0.000 0.000 0.262 3 Q C -2.672 173.388 176.000 0.099 0.000 1.014 3 Q CA -2.163 53.742 55.803 0.169 0.000 0.885 3 Q CB 1.429 30.323 28.738 0.261 0.000 1.311 3 Q HN 0.337 nan 8.270 nan 0.000 0.461 4 P HA -0.133 nan 4.420 nan 0.000 0.262 4 P C -0.397 176.941 177.300 0.065 0.000 1.182 4 P CA 0.663 63.794 63.100 0.052 0.000 0.761 4 P CB 1.107 32.827 31.700 0.033 0.000 0.795 5 Q N -0.134 119.709 119.800 0.072 0.000 2.643 5 Q HA -0.083 4.257 4.340 0.000 0.000 0.158 5 Q C -0.563 175.531 176.000 0.156 0.000 0.572 5 Q CA 1.222 57.087 55.803 0.103 0.000 1.285 5 Q CB -2.244 26.544 28.738 0.083 0.000 0.892 5 Q HN 0.559 nan 8.270 nan 0.000 1.128 6 T N 1.252 115.885 114.554 0.131 0.000 2.856 6 T HA 0.481 4.831 4.350 0.000 0.000 0.292 6 T C -0.327 174.496 174.700 0.206 0.000 0.980 6 T CA -0.124 62.070 62.100 0.157 0.000 1.091 6 T CB 0.364 69.291 68.868 0.099 0.000 0.936 6 T HN 0.093 nan 8.240 nan 0.000 0.503 7 Y N 2.458 122.760 120.300 0.004 0.000 2.316 7 Y HA 0.471 5.021 4.550 -0.000 0.000 0.331 7 Y C 0.217 176.114 175.900 -0.005 0.000 1.083 7 Y CA -1.095 57.005 58.100 0.001 0.000 1.206 7 Y CB 0.656 39.118 38.460 0.002 0.000 1.195 7 Y HN 0.361 nan 8.280 nan 0.000 0.497 8 L N 3.327 124.587 121.223 0.061 0.000 2.385 8 L HA 0.409 4.749 4.340 0.000 0.000 0.273 8 L C -0.352 176.526 176.870 0.013 0.000 0.990 8 L CA -1.189 53.666 54.840 0.026 0.000 0.821 8 L CB 2.051 44.098 42.059 -0.020 0.000 1.279 8 L HN 0.476 nan 8.230 nan 0.000 0.412 9 E N 1.876 122.090 120.200 0.023 0.000 2.360 9 E HA 0.274 4.624 4.350 0.000 0.000 0.269 9 E C -0.354 176.240 176.600 -0.010 0.000 1.022 9 E CA -0.364 56.050 56.400 0.023 0.000 0.887 9 E CB 1.243 30.962 29.700 0.030 0.000 0.990 9 E HN 0.362 nan 8.360 nan 0.000 0.426 10 V N 1.364 121.273 119.914 -0.008 0.000 3.264 10 V HA 0.613 4.733 4.120 0.000 0.000 0.304 10 V C 0.477 176.543 176.094 -0.046 0.000 1.086 10 V CA -0.007 62.269 62.300 -0.040 0.000 1.090 10 V CB 1.375 33.175 31.823 -0.039 0.000 1.112 10 V HN 0.729 nan 8.190 nan 0.000 0.472 11 A N 1.587 124.332 122.820 -0.124 0.000 2.812 11 A HA 0.666 4.987 4.320 0.000 0.000 0.294 11 A C -0.184 177.092 177.584 -0.514 0.000 1.014 11 A CA 0.166 52.083 52.037 -0.200 0.000 1.024 11 A CB -0.975 17.923 19.000 -0.170 0.000 1.162 11 A HN 1.238 nan 8.150 nan 0.000 0.511 12 D N -2.310 117.720 120.400 -0.615 0.000 2.827 12 D HA -0.012 4.628 4.640 0.000 0.000 0.336 12 D C -0.335 175.712 176.300 -0.421 0.000 1.374 12 D CA -0.215 53.216 54.000 -0.949 0.000 0.794 12 D CB -0.540 39.944 40.800 -0.527 0.000 1.364 12 D HN -0.031 nan 8.370 nan 0.000 0.464 13 N N -1.214 117.331 118.700 -0.258 0.000 2.501 13 N HA 0.003 4.743 4.740 0.000 0.000 0.195 13 N C 0.873 176.376 175.510 -0.011 0.000 1.213 13 N CA 0.398 53.462 53.050 0.025 0.000 0.864 13 N CB -0.450 38.078 38.487 0.069 0.000 0.999 13 N HN 0.398 nan 8.380 nan 0.000 0.454 14 T N -0.473 114.044 114.554 -0.063 0.000 2.897 14 T HA -0.007 4.343 4.350 0.000 0.000 0.271 14 T C 1.510 176.202 174.700 -0.014 0.000 1.084 14 T CA 1.672 63.746 62.100 -0.043 0.000 1.123 14 T CB -0.535 68.296 68.868 -0.062 0.000 0.865 14 T HN 0.678 nan 8.240 nan 0.000 0.496 15 G N 0.459 109.263 108.800 0.007 0.000 2.258 15 G HA2 -0.136 3.824 3.960 0.000 0.000 0.233 15 G HA3 -0.136 3.824 3.960 0.000 0.000 0.233 15 G C 0.364 175.273 174.900 0.016 0.000 1.006 15 G CA 0.041 45.154 45.100 0.022 0.000 0.620 15 G HN 0.916 nan 8.290 nan 0.000 0.511 16 A N -0.243 122.575 122.820 -0.003 0.000 2.406 16 A HA 0.763 5.083 4.320 0.000 0.000 0.243 16 A C 1.199 178.787 177.584 0.007 0.000 1.082 16 A CA 1.699 53.729 52.037 -0.010 0.000 0.786 16 A CB 0.663 19.644 19.000 -0.032 0.000 1.029 16 A HN 0.631 nan 8.150 nan 0.000 0.495 17 R N -0.501 120.002 120.500 0.005 0.000 2.302 17 R HA 0.303 4.643 4.340 0.000 0.000 0.187 17 R C -0.327 175.984 176.300 0.018 0.000 0.904 17 R CA 1.143 57.258 56.100 0.026 0.000 1.105 17 R CB 0.311 30.632 30.300 0.034 0.000 1.239 17 R HN 0.683 nan 8.270 nan 0.000 0.620 18 K N 0.732 121.127 120.400 -0.008 0.000 2.615 18 K HA 0.370 4.690 4.320 0.000 0.000 0.249 18 K C -1.241 175.266 176.600 -0.156 0.000 0.977 18 K CA -0.462 55.808 56.287 -0.028 0.000 0.833 18 K CB 1.705 34.248 32.500 0.071 0.000 1.208 18 K HN 0.202 nan 8.250 nan 0.000 0.443 19 I N -0.124 120.335 120.570 -0.185 0.000 2.750 19 I HA 0.580 4.750 4.170 0.000 0.000 0.308 19 I C -0.660 175.238 176.117 -0.364 0.000 1.016 19 I CA -0.973 60.176 61.300 -0.251 0.000 1.098 19 I CB 1.964 39.878 38.000 -0.142 0.000 1.279 19 I HN 0.493 nan 8.210 nan 0.000 0.454 20 M N 5.419 124.789 119.600 -0.384 0.000 2.243 20 M HA 0.316 4.796 4.480 0.000 0.000 0.324 20 M C -1.037 175.192 176.300 -0.118 0.000 1.031 20 M CA -0.487 54.620 55.300 -0.320 0.000 0.949 20 M CB 1.520 33.860 32.600 -0.433 0.000 1.615 20 M HN 0.988 nan 8.290 nan 0.000 0.430 21 C N 6.399 125.674 119.300 -0.043 0.000 2.616 21 C HA 0.071 4.531 4.460 0.000 0.000 0.402 21 C C 1.669 176.659 174.990 0.000 0.000 1.436 21 C CA -0.327 58.684 59.018 -0.012 0.000 1.521 21 C CB -1.056 26.695 27.740 0.017 0.000 2.413 21 C HN 0.856 nan 8.230 nan 0.000 0.617 22 I N 4.010 124.574 120.570 -0.010 0.000 3.228 22 I HA 0.161 4.331 4.170 0.000 0.000 0.279 22 I C 1.106 177.225 176.117 0.004 0.000 1.221 22 I CA 1.005 62.303 61.300 -0.003 0.000 1.458 22 I CB -0.739 37.254 38.000 -0.012 0.000 1.105 22 I HN 0.812 nan 8.210 nan 0.000 0.445 23 R N -0.171 120.332 120.500 0.005 0.000 3.971 23 R HA 0.170 4.510 4.340 0.000 0.000 0.243 23 R C -1.720 174.585 176.300 0.007 0.000 1.054 23 R CA -0.361 55.743 56.100 0.006 0.000 1.243 23 R CB 0.669 30.970 30.300 0.002 0.000 1.244 23 R HN -0.209 nan 8.270 nan 0.000 0.547 24 V N 6.691 126.611 119.914 0.010 0.000 2.415 24 V HA 0.314 4.434 4.120 0.000 0.000 0.267 24 V C -0.207 175.894 176.094 0.011 0.000 1.042 24 V CA -0.089 62.220 62.300 0.014 0.000 1.000 24 V CB 0.487 32.323 31.823 0.022 0.000 1.015 24 V HN 0.776 nan 8.190 nan 0.000 0.478 25 L N 7.866 129.098 121.223 0.015 0.000 2.395 25 L HA 0.333 4.673 4.340 0.000 0.000 0.268 25 L C 0.759 177.643 176.870 0.023 0.000 1.223 25 L CA 0.273 55.123 54.840 0.017 0.000 1.093 25 L CB -0.199 41.873 42.059 0.022 0.000 1.349 25 L HN 0.815 nan 8.230 nan 0.000 0.427 26 K N 0.529 120.939 120.400 0.016 0.000 3.124 26 K HA 0.356 4.676 4.320 0.000 0.000 0.255 26 K C 1.002 177.608 176.600 0.010 0.000 1.513 26 K CA 0.146 56.444 56.287 0.019 0.000 1.066 26 K CB 0.247 32.758 32.500 0.019 0.000 2.122 26 K HN 0.427 nan 8.250 nan 0.000 0.398 27 G N 0.088 108.889 108.800 0.002 0.000 2.504 27 G HA2 0.046 4.006 3.960 0.000 0.000 0.257 27 G HA3 0.046 4.006 3.960 0.000 0.000 0.257 27 G C 0.627 175.523 174.900 -0.006 0.000 1.451 27 G CA 0.362 45.460 45.100 -0.003 0.000 1.059 27 G HN 0.450 nan 8.290 nan 0.000 0.550 28 S N -1.599 114.096 115.700 -0.009 0.000 2.517 28 S HA 0.035 4.505 4.470 0.000 0.000 0.214 28 S C 0.806 175.397 174.600 -0.015 0.000 0.991 28 S CA 0.698 58.893 58.200 -0.009 0.000 0.906 28 S CB -0.023 63.172 63.200 -0.008 0.000 0.789 28 S HN 0.688 nan 8.310 nan 0.000 0.513 29 N N 0.923 119.610 118.700 -0.022 0.000 2.577 29 N HA 0.399 5.139 4.740 0.000 0.000 0.285 29 N C -0.531 174.948 175.510 -0.052 0.000 1.658 29 N CA -0.109 52.921 53.050 -0.034 0.000 0.865 29 N CB 0.052 38.520 38.487 -0.032 0.000 1.419 29 N HN 0.341 nan 8.380 nan 0.000 0.495 30 A N 0.796 123.588 122.820 -0.047 0.000 2.477 30 A HA 0.308 4.628 4.320 0.000 0.000 0.246 30 A C 1.123 178.635 177.584 -0.119 0.000 1.078 30 A CA -0.260 51.738 52.037 -0.066 0.000 0.770 30 A CB 0.712 19.692 19.000 -0.032 0.000 1.011 30 A HN 0.209 nan 8.150 nan 0.000 0.494 31 K N 1.339 121.607 120.400 -0.221 0.000 1.965 31 K HA -0.041 4.279 4.320 0.000 0.000 0.214 31 K C -0.097 176.244 176.600 -0.433 0.000 1.042 31 K CA 1.548 57.557 56.287 -0.464 0.000 0.950 31 K CB -0.492 31.501 32.500 -0.845 0.000 0.733 31 K HN 0.740 nan 8.250 nan 0.000 0.441 32 Y N -0.674 119.631 120.300 0.009 0.000 2.568 32 Y HA 0.547 5.097 4.550 0.000 0.000 0.327 32 Y C -0.049 175.855 175.900 0.007 0.000 1.163 32 Y CA -1.646 56.459 58.100 0.009 0.000 1.219 32 Y CB 1.136 39.602 38.460 0.010 0.000 1.308 32 Y HN 0.086 nan 8.280 nan 0.000 0.503 33 A N 0.695 123.630 122.820 0.191 0.000 2.356 33 A HA 0.694 5.014 4.320 0.000 0.000 0.310 33 A C -0.368 177.259 177.584 0.072 0.000 1.075 33 A CA -0.470 51.624 52.037 0.094 0.000 0.746 33 A CB 1.507 20.541 19.000 0.057 0.000 1.221 33 A HN 0.700 nan 8.150 nan 0.000 0.443 34 T N 0.386 114.969 114.554 0.048 0.000 2.768 34 T HA 0.538 4.888 4.350 0.000 0.000 0.268 34 T C -0.047 174.649 174.700 -0.005 0.000 0.969 34 T CA -0.302 61.815 62.100 0.029 0.000 1.008 34 T CB 0.796 69.689 68.868 0.041 0.000 1.371 34 T HN 0.812 nan 8.240 nan 0.000 0.587 35 V N 1.706 121.618 119.914 -0.004 0.000 2.790 35 V HA 0.281 4.401 4.120 0.000 0.000 0.304 35 V C 1.944 177.991 176.094 -0.079 0.000 1.142 35 V CA 1.235 63.510 62.300 -0.041 0.000 1.282 35 V CB -0.182 31.647 31.823 0.011 0.000 0.877 35 V HN 1.296 nan 8.190 nan 0.000 0.504 36 G N 2.807 111.492 108.800 -0.192 0.000 2.189 36 G HA2 -0.219 3.741 3.960 0.000 0.000 0.267 36 G HA3 -0.219 3.741 3.960 0.000 0.000 0.267 36 G C -0.040 174.758 174.900 -0.171 0.000 0.975 36 G CA 0.305 45.246 45.100 -0.266 0.000 0.644 36 G HN 0.758 nan 8.290 nan 0.000 0.537 37 D N 0.402 120.740 120.400 -0.104 0.000 2.225 37 D HA 0.488 5.128 4.640 0.000 0.000 0.248 37 D C 0.512 176.789 176.300 -0.037 0.000 1.096 37 D CA -0.301 53.684 54.000 -0.025 0.000 0.863 37 D CB 2.148 42.951 40.800 0.005 0.000 1.156 37 D HN 0.067 nan 8.370 nan 0.000 0.450 38 V N 3.282 123.213 119.914 0.029 0.000 2.649 38 V HA 0.346 4.466 4.120 0.000 0.000 0.292 38 V C 0.615 176.722 176.094 0.021 0.000 1.055 38 V CA -0.229 62.096 62.300 0.041 0.000 1.023 38 V CB 0.913 32.799 31.823 0.105 0.000 0.992 38 V HN 0.384 nan 8.190 nan 0.000 0.480 39 I N 2.130 122.705 120.570 0.008 0.000 3.074 39 I HA 0.740 4.910 4.170 0.000 0.000 0.310 39 I C -0.999 175.118 176.117 -0.000 0.000 1.153 39 I CA -1.061 60.241 61.300 0.004 0.000 0.993 39 I CB 2.329 40.327 38.000 -0.004 0.000 1.237 39 I HN 0.206 nan 8.210 nan 0.000 0.443 40 V N 3.063 122.975 119.914 -0.002 0.000 2.427 40 V HA 0.848 4.968 4.120 0.000 0.000 0.286 40 V C 0.431 176.514 176.094 -0.019 0.000 1.034 40 V CA -0.002 62.293 62.300 -0.008 0.000 0.893 40 V CB 1.095 32.916 31.823 -0.005 0.000 0.982 40 V HN 1.008 nan 8.190 nan 0.000 0.452 41 A N 3.763 126.565 122.820 -0.030 0.000 2.437 41 A HA 0.929 5.249 4.320 0.000 0.000 0.288 41 A C -0.430 177.120 177.584 -0.056 0.000 1.201 41 A CA -0.557 51.450 52.037 -0.050 0.000 0.795 41 A CB 2.061 21.021 19.000 -0.068 0.000 1.359 41 A HN 0.759 nan 8.150 nan 0.000 0.435 42 S N -0.613 115.038 115.700 -0.082 0.000 2.503 42 S HA 0.601 5.071 4.470 0.000 0.000 0.301 42 S C -0.824 173.707 174.600 -0.115 0.000 1.087 42 S CA -0.477 57.675 58.200 -0.081 0.000 1.042 42 S CB 1.099 64.253 63.200 -0.076 0.000 1.043 42 S HN 0.949 nan 8.310 nan 0.000 0.489 43 V N 5.963 125.824 119.914 -0.088 0.000 2.498 43 V HA 0.432 4.552 4.120 0.000 0.000 0.279 43 V C 0.547 176.580 176.094 -0.102 0.000 1.048 43 V CA -0.471 61.772 62.300 -0.096 0.000 0.967 43 V CB 1.164 32.952 31.823 -0.058 0.000 0.988 43 V HN 0.839 nan 8.190 nan 0.000 0.473 44 K N 2.842 123.159 120.400 -0.137 0.000 3.908 44 K HA 0.278 4.598 4.320 0.000 0.000 0.232 44 K C 0.504 177.090 176.600 -0.024 0.000 1.059 44 K CA -0.419 55.812 56.287 -0.094 0.000 1.818 44 K CB -0.053 32.337 32.500 -0.183 0.000 2.817 44 K HN 0.893 nan 8.250 nan 0.000 0.754 45 E N 0.765 120.978 120.200 0.021 0.000 2.415 45 E HA 0.329 4.679 4.350 0.000 0.000 0.263 45 E C -0.610 175.998 176.600 0.013 0.000 0.995 45 E CA -0.268 56.151 56.400 0.031 0.000 0.915 45 E CB 0.778 30.511 29.700 0.056 0.000 0.951 45 E HN 0.406 nan 8.360 nan 0.000 0.449 46 A N 3.719 126.546 122.820 0.011 0.000 2.539 46 A HA 0.646 4.966 4.320 0.000 0.000 0.272 46 A C -1.125 176.469 177.584 0.016 0.000 1.286 46 A CA -0.896 51.146 52.037 0.008 0.000 0.792 46 A CB 0.838 19.837 19.000 -0.002 0.000 1.355 46 A HN 0.554 nan 8.150 nan 0.000 0.472 47 I N 0.295 120.875 120.570 0.018 0.000 2.607 47 I HA 0.502 4.672 4.170 0.000 0.000 0.305 47 I C -1.449 174.677 176.117 0.016 0.000 0.995 47 I CA -1.841 59.471 61.300 0.021 0.000 1.148 47 I CB 0.943 38.961 38.000 0.030 0.000 1.323 47 I HN 0.502 nan 8.210 nan 0.000 0.461 48 P HA -0.178 nan 4.420 nan 0.000 0.230 48 P C -0.593 176.714 177.300 0.011 0.000 0.853 48 P CA 1.331 64.438 63.100 0.012 0.000 1.096 48 P CB 0.047 31.754 31.700 0.012 0.000 0.677 49 R N 0.740 121.247 120.500 0.011 0.000 2.296 49 R HA 0.601 4.941 4.340 0.000 0.000 0.323 49 R C 0.493 176.800 176.300 0.012 0.000 1.067 49 R CA 0.142 56.248 56.100 0.010 0.000 0.946 49 R CB -0.510 29.795 30.300 0.010 0.000 0.991 49 R HN 0.482 nan 8.270 nan 0.000 0.448 50 G N -0.178 108.627 108.800 0.009 0.000 2.673 50 G HA2 0.423 4.383 3.960 0.000 0.000 0.292 50 G HA3 0.423 4.383 3.960 0.000 0.000 0.292 50 G C 0.250 175.151 174.900 0.003 0.000 1.450 50 G CA -0.263 44.842 45.100 0.009 0.000 0.837 50 G HN 0.389 nan 8.290 nan 0.000 0.505 51 A N -0.264 122.556 122.820 0.001 0.000 1.948 51 A HA 0.261 4.581 4.320 0.000 0.000 0.220 51 A C 1.251 178.831 177.584 -0.007 0.000 1.177 51 A CA 2.214 54.249 52.037 -0.004 0.000 0.636 51 A CB -0.335 18.660 19.000 -0.007 0.000 0.815 51 A HN 1.669 nan 8.150 nan 0.000 0.449 52 V N -0.326 119.584 119.914 -0.008 0.000 2.735 52 V HA 0.626 4.746 4.120 0.000 0.000 0.310 52 V C -1.263 174.825 176.094 -0.009 0.000 1.061 52 V CA -0.948 61.345 62.300 -0.011 0.000 0.913 52 V CB 1.944 33.757 31.823 -0.018 0.000 1.005 52 V HN 0.511 nan 8.190 nan 0.000 0.428 53 K N 3.289 123.683 120.400 -0.010 0.000 2.352 53 K HA 0.571 4.891 4.320 0.000 0.000 0.240 53 K C -0.679 175.914 176.600 -0.012 0.000 1.017 53 K CA -0.737 55.545 56.287 -0.008 0.000 0.851 53 K CB 0.906 33.403 32.500 -0.004 0.000 1.261 53 K HN 0.663 nan 8.250 nan 0.000 0.451 54 E N 0.597 120.792 120.200 -0.009 0.000 2.493 54 E HA 0.169 4.519 4.350 0.000 0.000 0.255 54 E C 0.445 177.038 176.600 -0.012 0.000 0.999 54 E CA 1.098 57.492 56.400 -0.012 0.000 0.934 54 E CB -0.075 29.624 29.700 -0.002 0.000 0.940 54 E HN 0.801 nan 8.360 nan 0.000 0.473 55 G N 3.512 112.301 108.800 -0.019 0.000 2.211 55 G HA2 -0.180 3.780 3.960 0.000 0.000 0.201 55 G HA3 -0.180 3.780 3.960 0.000 0.000 0.201 55 G C -0.041 174.848 174.900 -0.018 0.000 0.997 55 G CA -0.303 44.788 45.100 -0.016 0.000 0.652 55 G HN 0.528 nan 8.290 nan 0.000 0.500 56 D N -0.376 120.011 120.400 -0.021 0.000 2.371 56 D HA 0.530 5.170 4.640 0.000 0.000 0.242 56 D C 0.320 176.604 176.300 -0.026 0.000 1.218 56 D CA 0.072 54.060 54.000 -0.020 0.000 0.945 56 D CB 1.672 42.459 40.800 -0.021 0.000 1.137 56 D HN 0.177 nan 8.370 nan 0.000 0.464 57 V N 1.623 121.524 119.914 -0.022 0.000 2.385 57 V HA 0.261 4.381 4.120 0.000 0.000 0.277 57 V C -0.239 175.842 176.094 -0.021 0.000 1.012 57 V CA -0.651 61.635 62.300 -0.023 0.000 0.832 57 V CB 1.285 33.098 31.823 -0.017 0.000 1.028 57 V HN 0.411 nan 8.190 nan 0.000 0.436 58 V N 2.380 122.278 119.914 -0.026 0.000 2.881 58 V HA 0.694 4.814 4.120 0.000 0.000 0.316 58 V C -0.302 175.781 176.094 -0.018 0.000 1.070 58 V CA -1.004 61.284 62.300 -0.021 0.000 0.976 58 V CB 2.078 33.886 31.823 -0.025 0.000 1.038 58 V HN 0.662 nan 8.190 nan 0.000 0.446 59 K N 2.279 122.674 120.400 -0.007 0.000 2.201 59 K HA 0.796 5.116 4.320 0.000 0.000 0.278 59 K C -0.348 176.255 176.600 0.004 0.000 1.027 59 K CA 0.020 56.309 56.287 0.003 0.000 0.909 59 K CB 1.618 34.128 32.500 0.016 0.000 1.062 59 K HN 1.135 nan 8.250 nan 0.000 0.465 60 A N 2.226 125.044 122.820 -0.003 0.000 2.498 60 A HA 0.523 4.843 4.320 0.000 0.000 0.298 60 A C -1.480 176.086 177.584 -0.030 0.000 1.075 60 A CA -0.722 51.305 52.037 -0.016 0.000 0.714 60 A CB 1.818 20.793 19.000 -0.042 0.000 1.299 60 A HN 0.476 nan 8.150 nan 0.000 0.407 61 V N 2.123 121.995 119.914 -0.071 0.000 2.472 61 V HA 0.564 4.684 4.120 0.000 0.000 0.290 61 V C -0.410 175.554 176.094 -0.216 0.000 1.037 61 V CA -0.430 61.758 62.300 -0.188 0.000 0.908 61 V CB 1.638 33.187 31.823 -0.456 0.000 0.985 61 V HN 0.759 nan 8.190 nan 0.000 0.454 62 V N 7.537 127.334 119.914 -0.196 0.000 2.455 62 V HA 0.151 4.271 4.120 0.000 0.000 0.273 62 V C 1.009 176.981 176.094 -0.204 0.000 1.045 62 V CA 0.698 62.901 62.300 -0.162 0.000 0.976 62 V CB 1.096 32.860 31.823 -0.098 0.000 0.993 62 V HN 0.921 nan 8.190 nan 0.000 0.475 63 V N 2.722 122.507 119.914 -0.215 0.000 3.523 63 V HA 0.425 4.545 4.120 0.000 0.000 0.255 63 V C 0.736 176.636 176.094 -0.323 0.000 1.226 63 V CA 0.291 62.447 62.300 -0.240 0.000 1.092 63 V CB -0.077 31.600 31.823 -0.242 0.000 0.817 63 V HN 0.767 nan 8.190 nan 0.000 0.458 64 R N 0.968 121.239 120.500 -0.382 0.000 2.673 64 R HA 0.703 5.043 4.340 0.000 0.000 0.281 64 R C -0.864 175.341 176.300 -0.157 0.000 0.991 64 R CA 0.285 55.995 56.100 -0.650 0.000 0.896 64 R CB 2.210 31.845 30.300 -1.109 0.000 1.201 64 R HN 0.502 nan 8.270 nan 0.000 0.457 65 T N -1.905 112.752 114.554 0.172 0.000 2.883 65 T HA 0.310 4.660 4.350 0.000 0.000 0.296 65 T C 0.317 175.147 174.700 0.217 0.000 1.117 65 T CA -0.931 61.256 62.100 0.145 0.000 1.006 65 T CB 2.351 71.279 68.868 0.100 0.000 1.191 65 T HN 0.451 nan 8.240 nan 0.000 0.508 66 K N 0.226 120.690 120.400 0.106 0.000 2.323 66 K HA 0.281 4.601 4.320 0.000 0.000 0.197 66 K C 0.631 177.253 176.600 0.037 0.000 1.043 66 K CA 0.430 56.765 56.287 0.080 0.000 0.997 66 K CB -0.152 32.375 32.500 0.045 0.000 0.807 66 K HN 0.508 nan 8.250 nan 0.000 0.497 67 K N 3.028 123.440 120.400 0.019 0.000 2.339 67 K HA -0.003 4.317 4.320 0.000 0.000 0.286 67 K C -0.708 175.889 176.600 -0.006 0.000 1.050 67 K CA -0.237 56.040 56.287 -0.016 0.000 0.956 67 K CB 0.378 32.847 32.500 -0.051 0.000 0.990 67 K HN 0.175 nan 8.250 nan 0.000 0.475 68 E N 5.565 125.750 120.200 -0.026 0.000 2.480 68 E HA -0.066 4.284 4.350 0.000 0.000 0.258 68 E C -0.379 176.203 176.600 -0.030 0.000 0.984 68 E CA 0.384 56.760 56.400 -0.041 0.000 0.930 68 E CB 0.010 29.681 29.700 -0.048 0.000 0.936 68 E HN 0.497 nan 8.360 nan 0.000 0.466 69 I N 2.072 122.621 120.570 -0.035 0.000 2.440 69 I HA 0.257 4.427 4.170 0.000 0.000 0.294 69 I C 0.583 176.685 176.117 -0.024 0.000 0.995 69 I CA -0.818 60.474 61.300 -0.013 0.000 1.306 69 I CB 0.841 38.846 38.000 0.008 0.000 1.407 69 I HN 0.249 nan 8.210 nan 0.000 0.501 70 K N 5.467 125.861 120.400 -0.010 0.000 2.265 70 K HA 0.435 4.755 4.320 0.000 0.000 0.267 70 K C -0.735 175.863 176.600 -0.004 0.000 0.994 70 K CA -0.790 55.491 56.287 -0.011 0.000 0.860 70 K CB 1.217 33.714 32.500 -0.006 0.000 1.099 70 K HN 0.415 nan 8.250 nan 0.000 0.448 71 R N 3.008 123.503 120.500 -0.008 0.000 2.457 71 R HA 0.164 4.504 4.340 0.000 0.000 0.284 71 R C -1.771 174.528 176.300 -0.000 0.000 1.024 71 R CA -1.962 54.137 56.100 -0.002 0.000 1.025 71 R CB 0.586 30.882 30.300 -0.005 0.000 1.063 71 R HN 0.471 nan 8.270 nan 0.000 0.493 72 P HA -0.121 nan 4.420 nan 0.000 0.236 72 P C -0.112 177.189 177.300 0.002 0.000 1.172 72 P CA 0.994 64.097 63.100 0.005 0.000 0.759 72 P CB 0.099 31.804 31.700 0.008 0.000 0.843 73 D N -2.204 118.196 120.400 0.000 0.000 2.358 73 D HA 0.245 4.885 4.640 0.000 0.000 0.224 73 D C 1.427 177.725 176.300 -0.005 0.000 1.123 73 D CA 0.036 54.035 54.000 -0.001 0.000 0.833 73 D CB -0.548 40.251 40.800 -0.001 0.000 0.946 73 D HN 0.147 nan 8.370 nan 0.000 0.505 74 G N 0.119 108.916 108.800 -0.005 0.000 2.267 74 G HA2 -0.347 3.613 3.960 0.000 0.000 0.257 74 G HA3 -0.347 3.613 3.960 0.000 0.000 0.257 74 G C 0.653 175.545 174.900 -0.014 0.000 0.998 74 G CA 0.549 45.644 45.100 -0.008 0.000 0.620 74 G HN 0.878 nan 8.290 nan 0.000 0.529 75 S N -0.075 115.615 115.700 -0.016 0.000 2.641 75 S HA 0.846 5.316 4.470 0.000 0.000 0.261 75 S C 0.147 174.728 174.600 -0.032 0.000 1.257 75 S CA 0.798 58.983 58.200 -0.025 0.000 0.983 75 S CB 2.026 65.210 63.200 -0.026 0.000 0.990 75 S HN 2.135 nan 8.310 nan 0.000 0.572 76 A N 0.116 122.908 122.820 -0.047 0.000 2.517 76 A HA 0.686 5.006 4.320 0.000 0.000 0.297 76 A C -1.134 176.390 177.584 -0.101 0.000 1.050 76 A CA -0.666 51.335 52.037 -0.061 0.000 0.694 76 A CB 1.056 20.024 19.000 -0.053 0.000 1.277 76 A HN 1.112 nan 8.150 nan 0.000 0.400 77 I N 1.008 121.495 120.570 -0.137 0.000 2.603 77 I HA 0.890 5.060 4.170 0.000 0.000 0.300 77 I C -0.192 175.735 176.117 -0.316 0.000 1.017 77 I CA -0.613 60.529 61.300 -0.263 0.000 1.098 77 I CB 1.593 39.413 38.000 -0.300 0.000 1.279 77 I HN 0.749 nan 8.210 nan 0.000 0.437 78 R N 5.928 126.157 120.500 -0.453 0.000 2.542 78 R HA 0.387 4.727 4.340 0.000 0.000 0.284 78 R C -1.756 174.332 176.300 -0.354 0.000 1.167 78 R CA -0.465 55.449 56.100 -0.311 0.000 1.000 78 R CB 0.632 30.847 30.300 -0.142 0.000 1.229 78 R HN 0.557 nan 8.270 nan 0.000 0.416 79 F N 1.524 121.467 119.950 -0.011 0.000 2.190 79 F HA 0.329 4.856 4.527 -0.000 0.000 0.286 79 F C 1.134 176.931 175.800 -0.006 0.000 1.025 79 F CA -0.206 57.790 58.000 -0.007 0.000 1.135 79 F CB 0.587 39.584 39.000 -0.006 0.000 1.748 79 F HN 0.527 nan 8.300 nan 0.000 0.542 80 D N -1.476 119.071 120.400 0.244 0.000 2.469 80 D HA 0.154 4.794 4.640 0.000 0.000 0.213 80 D C -1.308 175.047 176.300 0.091 0.000 1.135 80 D CA 0.309 54.381 54.000 0.121 0.000 0.834 80 D CB 0.122 40.976 40.800 0.090 0.000 1.009 80 D HN 0.455 nan 8.370 nan 0.000 0.507 81 D N -1.194 119.266 120.400 0.100 0.000 2.685 81 D HA 0.095 4.735 4.640 0.000 0.000 0.236 81 D C -1.104 175.204 176.300 0.014 0.000 1.233 81 D CA -0.747 53.281 54.000 0.047 0.000 0.760 81 D CB 0.415 41.233 40.800 0.029 0.000 1.410 81 D HN -0.333 nan 8.370 nan 0.000 0.439 82 N N 0.127 118.832 118.700 0.007 0.000 2.521 82 N HA 0.580 5.320 4.740 0.000 0.000 0.236 82 N C -0.611 174.872 175.510 -0.046 0.000 1.067 82 N CA -0.302 52.736 53.050 -0.020 0.000 0.939 82 N CB 1.268 39.759 38.487 0.007 0.000 1.201 82 N HN 0.591 nan 8.380 nan 0.000 0.511 83 A N 1.053 123.811 122.820 -0.104 0.000 2.320 83 A HA 0.928 5.248 4.320 0.000 0.000 0.334 83 A C -0.381 177.128 177.584 -0.125 0.000 1.147 83 A CA -0.582 51.394 52.037 -0.101 0.000 0.820 83 A CB 1.256 20.187 19.000 -0.115 0.000 1.218 83 A HN 0.583 nan 8.150 nan 0.000 0.482 84 A N 0.126 122.882 122.820 -0.108 0.000 2.530 84 A HA 0.777 5.097 4.320 0.000 0.000 0.288 84 A C -1.305 176.209 177.584 -0.118 0.000 1.172 84 A CA -0.505 51.461 52.037 -0.119 0.000 0.733 84 A CB 1.274 20.218 19.000 -0.095 0.000 1.320 84 A HN 1.295 nan 8.150 nan 0.000 0.419 85 V N 1.219 121.063 119.914 -0.116 0.000 2.487 85 V HA 0.366 4.486 4.120 0.000 0.000 0.298 85 V C -0.606 175.451 176.094 -0.063 0.000 1.028 85 V CA -0.363 61.876 62.300 -0.101 0.000 0.860 85 V CB 1.296 33.059 31.823 -0.099 0.000 0.991 85 V HN 0.701 nan 8.190 nan 0.000 0.427 86 I N 5.842 126.378 120.570 -0.058 0.000 2.836 86 I HA 0.238 4.408 4.170 0.000 0.000 0.285 86 I C 0.240 176.353 176.117 -0.007 0.000 1.174 86 I CA 0.791 62.071 61.300 -0.033 0.000 1.405 86 I CB 0.150 38.127 38.000 -0.038 0.000 1.385 86 I HN 0.327 nan 8.210 nan 0.000 0.594 87 I N 2.941 123.518 120.570 0.011 0.000 3.466 87 I HA 0.427 4.597 4.170 0.000 0.000 0.311 87 I C -0.787 175.339 176.117 0.015 0.000 1.155 87 I CA -0.815 60.505 61.300 0.032 0.000 0.959 87 I CB 1.942 39.993 38.000 0.085 0.000 1.332 87 I HN 0.697 nan 8.210 nan 0.000 0.483 88 N N 0.477 119.185 118.700 0.013 0.000 2.238 88 N HA 0.220 4.960 4.740 0.000 0.000 0.302 88 N C -0.189 175.321 175.510 -0.001 0.000 1.072 88 N CA -0.481 52.570 53.050 0.001 0.000 0.792 88 N CB 1.076 39.559 38.487 -0.006 0.000 1.425 88 N HN 0.354 nan 8.380 nan 0.000 0.478 89 N N 0.826 119.525 118.700 -0.002 0.000 2.269 89 N HA -0.256 4.484 4.740 0.000 0.000 0.199 89 N C 0.486 175.985 175.510 -0.018 0.000 0.984 89 N CA 1.775 54.821 53.050 -0.006 0.000 0.910 89 N CB -0.201 38.282 38.487 -0.007 0.000 1.002 89 N HN 0.622 nan 8.380 nan 0.000 0.465 90 Q N -0.293 119.491 119.800 -0.026 0.000 2.320 90 Q HA 0.307 4.647 4.340 0.000 0.000 0.201 90 Q C 0.569 176.524 176.000 -0.074 0.000 0.910 90 Q CA -0.095 55.681 55.803 -0.045 0.000 0.946 90 Q CB 0.250 28.964 28.738 -0.039 0.000 1.062 90 Q HN 0.292 nan 8.270 nan 0.000 0.503 91 L N -1.088 120.097 121.223 -0.063 0.000 5.060 91 L HA -0.302 4.038 4.340 0.000 0.000 0.408 91 L C -0.389 176.437 176.870 -0.072 0.000 0.917 91 L CA 0.744 55.520 54.840 -0.107 0.000 1.627 91 L CB -1.522 40.355 42.059 -0.303 0.000 1.732 91 L HN 0.385 nan 8.230 nan 0.000 0.611 92 E N 3.016 123.188 120.200 -0.047 0.000 2.383 92 E HA 0.229 4.579 4.350 0.000 0.000 0.264 92 E C -2.002 174.603 176.600 0.008 0.000 1.050 92 E CA -1.575 54.810 56.400 -0.025 0.000 0.896 92 E CB 0.333 30.017 29.700 -0.027 0.000 0.982 92 E HN 0.147 nan 8.360 nan 0.000 0.424 93 P HA 0.059 nan 4.420 nan 0.000 0.282 93 P C -0.060 177.235 177.300 -0.009 0.000 1.262 93 P CA -0.143 62.965 63.100 0.013 0.000 0.773 93 P CB 1.007 32.712 31.700 0.009 0.000 0.879 94 R N 2.080 122.572 120.500 -0.013 0.000 2.200 94 R HA -0.038 4.302 4.340 0.000 0.000 0.234 94 R C 1.371 177.653 176.300 -0.029 0.000 1.127 94 R CA 1.047 57.135 56.100 -0.019 0.000 0.989 94 R CB -0.358 29.930 30.300 -0.020 0.000 0.869 94 R HN 0.579 nan 8.270 nan 0.000 0.459 95 G N -0.843 107.930 108.800 -0.045 0.000 2.477 95 G HA2 0.131 4.091 3.960 0.000 0.000 0.304 95 G HA3 0.131 4.091 3.960 0.000 0.000 0.304 95 G C 0.688 175.558 174.900 -0.050 0.000 1.175 95 G CA -0.211 44.853 45.100 -0.061 0.000 0.907 95 G HN 0.163 nan 8.290 nan 0.000 0.509 96 T N -2.365 112.165 114.554 -0.041 0.000 3.060 96 T HA 0.314 4.664 4.350 0.000 0.000 0.249 96 T C 0.934 175.619 174.700 -0.026 0.000 1.079 96 T CA 0.129 62.216 62.100 -0.022 0.000 1.013 96 T CB 0.064 68.931 68.868 -0.001 0.000 0.975 96 T HN 0.356 nan 8.240 nan 0.000 0.518 97 R N -0.564 119.893 120.500 -0.072 0.000 2.810 97 R HA 0.694 5.034 4.340 0.000 0.000 0.266 97 R C -2.031 174.118 176.300 -0.252 0.000 1.061 97 R CA -0.749 55.297 56.100 -0.090 0.000 0.943 97 R CB 1.805 32.112 30.300 0.010 0.000 1.237 97 R HN 0.078 nan 8.270 nan 0.000 0.459 98 V N 2.635 122.387 119.914 -0.269 0.000 2.735 98 V HA 0.376 4.496 4.120 0.000 0.000 0.276 98 V C -1.549 174.418 176.094 -0.211 0.000 1.083 98 V CA -0.677 61.398 62.300 -0.377 0.000 0.923 98 V CB 0.725 32.433 31.823 -0.192 0.000 1.053 98 V HN 0.568 nan 8.190 nan 0.000 0.471 99 F N 3.969 123.906 119.950 -0.021 0.000 2.378 99 F HA 0.931 5.458 4.527 0.000 0.000 0.319 99 F C 1.105 176.883 175.800 -0.035 0.000 1.155 99 F CA -0.225 57.763 58.000 -0.021 0.000 1.157 99 F CB 0.251 39.242 39.000 -0.016 0.000 1.252 99 F HN 1.081 nan 8.300 nan 0.000 0.550 100 G N 0.626 109.531 108.800 0.176 0.000 2.722 100 G HA2 -0.017 3.943 3.960 0.000 0.000 0.686 100 G HA3 -0.017 3.943 3.960 0.000 0.000 0.686 100 G C -3.061 171.845 174.900 0.010 0.000 1.282 100 G CA -1.442 43.697 45.100 0.065 0.000 0.817 100 G HN 0.542 nan 8.290 nan 0.000 0.605 101 P HA 0.542 nan 4.420 nan 0.000 0.296 101 P C 0.161 177.399 177.300 -0.102 0.000 1.295 101 P CA 0.514 63.621 63.100 0.011 0.000 0.754 101 P CB 0.602 32.379 31.700 0.128 0.000 1.311 102 V N -5.540 114.345 119.914 -0.048 0.000 2.950 102 V HA 0.762 4.882 4.120 0.000 0.000 0.295 102 V C -0.984 175.150 176.094 0.067 0.000 1.297 102 V CA -1.401 60.834 62.300 -0.109 0.000 0.962 102 V CB 1.143 32.919 31.823 -0.079 0.000 1.081 102 V HN 0.624 nan 8.190 nan 0.000 0.432 103 A N 4.673 127.561 122.820 0.113 0.000 2.450 103 A HA 0.524 4.844 4.320 0.000 0.000 0.255 103 A C 1.287 178.934 177.584 0.104 0.000 1.096 103 A CA 0.150 52.334 52.037 0.245 0.000 0.778 103 A CB 0.200 19.381 19.000 0.302 0.000 1.031 103 A HN 1.446 nan 8.150 nan 0.000 0.494 104 R N 1.275 121.832 120.500 0.095 0.000 2.355 104 R HA -0.152 4.188 4.340 0.000 0.000 0.219 104 R C 0.255 176.588 176.300 0.054 0.000 1.107 104 R CA 1.678 57.816 56.100 0.063 0.000 1.021 104 R CB -0.187 30.145 30.300 0.054 0.000 0.852 104 R HN 0.670 nan 8.270 nan 0.000 0.475 105 E N 1.366 121.597 120.200 0.052 0.000 2.209 105 E HA -0.103 4.247 4.350 0.000 0.000 0.196 105 E C 1.794 178.422 176.600 0.047 0.000 0.993 105 E CA 1.027 57.453 56.400 0.044 0.000 0.819 105 E CB -0.167 29.554 29.700 0.035 0.000 0.745 105 E HN 0.406 nan 8.360 nan 0.000 0.477 106 L N -0.057 121.183 121.223 0.028 0.000 2.017 106 L HA -0.195 4.145 4.340 0.000 0.000 0.208 106 L C 2.565 179.521 176.870 0.143 0.000 1.073 106 L CA 1.552 56.420 54.840 0.047 0.000 0.745 106 L CB -0.407 41.643 42.059 -0.015 0.000 0.894 106 L HN 0.079 nan 8.230 nan 0.000 0.432 107 R N 0.754 121.311 120.500 0.096 0.000 2.096 107 R HA -0.215 4.125 4.340 0.000 0.000 0.240 107 R C 2.034 178.386 176.300 0.085 0.000 1.139 107 R CA 2.004 58.156 56.100 0.088 0.000 0.952 107 R CB -0.163 30.172 30.300 0.060 0.000 0.854 107 R HN 0.440 nan 8.270 nan 0.000 0.436 108 E N -0.239 120.007 120.200 0.077 0.000 2.358 108 E HA -0.073 4.277 4.350 0.000 0.000 0.195 108 E C 1.192 177.844 176.600 0.085 0.000 1.010 108 E CA 0.464 56.903 56.400 0.066 0.000 0.856 108 E CB 0.236 29.967 29.700 0.052 0.000 0.795 108 E HN 0.170 nan 8.360 nan 0.000 0.504 109 K N -0.198 120.284 120.400 0.136 0.000 2.417 109 K HA 0.104 4.424 4.320 0.000 0.000 0.196 109 K C 1.036 177.767 176.600 0.220 0.000 1.023 109 K CA 0.655 57.059 56.287 0.195 0.000 1.122 109 K CB 1.195 33.846 32.500 0.252 0.000 0.850 109 K HN 0.285 nan 8.250 nan 0.000 0.521 110 G N 1.216 110.095 108.800 0.133 0.000 2.490 110 G HA2 -0.262 3.698 3.960 0.000 0.000 0.214 110 G HA3 -0.262 3.698 3.960 0.000 0.000 0.214 110 G C 0.201 175.079 174.900 -0.037 0.000 1.151 110 G CA -0.470 44.625 45.100 -0.008 0.000 0.684 110 G HN 0.248 nan 8.290 nan 0.000 0.518 111 F N 2.742 122.689 119.950 -0.005 0.000 2.392 111 F HA 0.166 4.693 4.527 0.000 0.000 0.318 111 F C 2.096 177.891 175.800 -0.009 0.000 1.209 111 F CA 0.245 58.239 58.000 -0.010 0.000 0.914 111 F CB 0.139 39.131 39.000 -0.013 0.000 1.103 111 F HN 0.051 nan 8.300 nan 0.000 0.591 112 M N 1.632 121.270 119.600 0.063 0.000 2.171 112 M HA -0.085 4.395 4.480 0.000 0.000 0.260 112 M C 2.144 178.474 176.300 0.050 0.000 1.087 112 M CA 1.431 56.759 55.300 0.048 0.000 1.154 112 M CB -0.730 31.875 32.600 0.008 0.000 1.331 112 M HN 0.360 nan 8.290 nan 0.000 0.431 113 K N 0.322 120.741 120.400 0.033 0.000 2.074 113 K HA -0.152 4.168 4.320 0.000 0.000 0.209 113 K C 1.834 178.459 176.600 0.041 0.000 1.048 113 K CA 1.213 57.516 56.287 0.027 0.000 0.926 113 K CB -0.397 32.111 32.500 0.013 0.000 0.713 113 K HN 0.264 nan 8.250 nan 0.000 0.444 114 I N 1.070 121.688 120.570 0.081 0.000 2.335 114 I HA -0.213 3.957 4.170 0.000 0.000 0.251 114 I C 2.339 178.480 176.117 0.040 0.000 1.129 114 I CA 1.294 62.635 61.300 0.068 0.000 1.402 114 I CB -1.052 37.024 38.000 0.127 0.000 1.069 114 I HN -0.058 nan 8.210 nan 0.000 0.424 115 V N 1.122 121.071 119.914 0.058 0.000 2.300 115 V HA -0.162 3.958 4.120 0.000 0.000 0.241 115 V C 2.675 178.787 176.094 0.031 0.000 1.034 115 V CA 1.655 63.981 62.300 0.043 0.000 1.021 115 V CB -0.970 30.886 31.823 0.055 0.000 0.662 115 V HN 0.507 nan 8.190 nan 0.000 0.458 116 S N 0.474 116.192 115.700 0.031 0.000 2.392 116 S HA -0.279 4.191 4.470 0.000 0.000 0.232 116 S C 2.031 176.643 174.600 0.021 0.000 1.041 116 S CA 2.159 60.373 58.200 0.024 0.000 1.026 116 S CB -0.780 62.432 63.200 0.020 0.000 0.845 116 S HN 0.486 nan 8.310 nan 0.000 0.465 117 L N 1.436 122.669 121.223 0.017 0.000 2.044 117 L HA 0.203 4.543 4.340 0.000 0.000 0.205 117 L C 1.633 178.513 176.870 0.016 0.000 1.075 117 L CA 0.746 55.593 54.840 0.012 0.000 0.747 117 L CB -0.884 41.173 42.059 -0.003 0.000 0.903 117 L HN 0.486 nan 8.230 nan 0.000 0.435 118 A N 0.392 123.218 122.820 0.010 0.000 2.555 118 A HA 0.060 4.380 4.320 0.000 0.000 0.233 118 A C -1.306 176.298 177.584 0.032 0.000 1.060 118 A CA -0.435 51.611 52.037 0.015 0.000 0.759 118 A CB -0.486 18.516 19.000 0.003 0.000 0.995 118 A HN 0.316 nan 8.150 nan 0.000 0.506 119 P HA -0.060 nan 4.420 nan 0.000 0.217 119 P C 0.283 177.610 177.300 0.044 0.000 1.151 119 P CA 1.303 64.432 63.100 0.048 0.000 0.828 119 P CB 0.339 32.075 31.700 0.060 0.000 0.788 120 E N -1.014 119.215 120.200 0.048 0.000 2.343 120 E HA 0.438 4.788 4.350 0.000 0.000 0.278 120 E C -1.875 174.763 176.600 0.065 0.000 0.910 120 E CA -0.782 55.651 56.400 0.054 0.000 0.757 120 E CB 2.624 32.360 29.700 0.061 0.000 1.218 120 E HN -0.345 nan 8.360 nan 0.000 0.435 121 V N 5.283 125.235 119.914 0.064 0.000 2.444 121 V HA 0.486 4.606 4.120 0.000 0.000 0.294 121 V C -0.233 175.911 176.094 0.083 0.000 1.022 121 V CA -0.439 61.907 62.300 0.076 0.000 0.850 121 V CB 1.142 32.999 31.823 0.056 0.000 0.992 121 V HN 0.624 nan 8.190 nan 0.000 0.426 122 L N 0.000 121.297 121.223 0.124 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.892 54.840 0.086 0.000 0.813 122 L CB 0.000 42.104 42.059 0.074 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502