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 1vt2_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ARVKRGVIAR ARHKKILKQA KGYYGARSRV YRVAFQAVIK AGQYAYRDRR DATA SEQUENCE QRKRQFRQLW IARINAAARQ NGISYSKFIN GLKKASVEID RKILADIAVF DATA SEQUENCE DKVAFTALVE KAKAALA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 R N -0.205 120.291 120.500 -0.006 0.000 1.832 2 R HA 0.813 5.153 4.340 -0.000 0.000 0.134 2 R C -0.358 175.937 176.300 -0.008 0.000 0.929 2 R CA -0.270 55.826 56.100 -0.007 0.000 1.715 2 R CB 0.348 30.643 30.300 -0.008 0.000 1.392 2 R HN 0.621 nan 8.270 nan 0.000 0.655 3 V N -0.286 119.621 119.914 -0.011 0.000 3.216 3 V HA 0.023 4.143 4.120 -0.000 0.000 0.273 3 V C 0.019 176.102 176.094 -0.017 0.000 1.664 3 V CA -0.644 61.648 62.300 -0.013 0.000 1.021 3 V CB 2.189 34.005 31.823 -0.012 0.000 1.250 3 V HN 0.701 nan 8.190 nan 0.000 0.463 4 K N 1.813 122.200 120.400 -0.020 0.000 2.049 4 K HA 0.317 4.637 4.320 -0.000 0.000 0.214 4 K C -0.303 176.276 176.600 -0.034 0.000 1.026 4 K CA 0.985 57.257 56.287 -0.026 0.000 0.954 4 K CB 0.106 32.591 32.500 -0.025 0.000 0.838 4 K HN 0.647 nan 8.250 nan 0.000 0.450 5 R N -0.543 119.932 120.500 -0.040 0.000 2.318 5 R HA -0.129 4.211 4.340 -0.000 0.000 0.352 5 R C -0.123 176.134 176.300 -0.072 0.000 1.046 5 R CA -0.009 56.056 56.100 -0.058 0.000 0.745 5 R CB -1.785 28.479 30.300 -0.059 0.000 2.292 5 R HN 0.849 nan 8.270 nan 0.000 0.475 6 G N -0.170 108.586 108.800 -0.072 0.000 2.838 6 G HA2 0.045 4.005 3.960 -0.000 0.000 0.118 6 G HA3 0.045 4.005 3.960 -0.000 0.000 0.118 6 G C 0.377 175.242 174.900 -0.058 0.000 1.028 6 G CA -0.076 44.983 45.100 -0.070 0.000 1.360 6 G HN 0.751 nan 8.290 nan 0.000 0.575 7 V N 0.346 120.235 119.914 -0.041 0.000 3.546 7 V HA 0.478 4.598 4.120 -0.000 0.000 0.272 7 V C 1.104 177.180 176.094 -0.029 0.000 1.228 7 V CA 1.517 63.799 62.300 -0.031 0.000 1.184 7 V CB -0.269 31.541 31.823 -0.022 0.000 0.886 7 V HN 0.600 nan 8.190 nan 0.000 0.508 8 I N -1.135 119.412 120.570 -0.038 0.000 3.114 8 I HA 0.697 4.867 4.170 -0.000 0.000 0.326 8 I C 0.548 176.634 176.117 -0.051 0.000 1.510 8 I CA 0.581 61.861 61.300 -0.033 0.000 0.918 8 I CB 0.348 38.333 38.000 -0.025 0.000 1.561 8 I HN 0.307 nan 8.210 nan 0.000 0.565 9 A N 1.769 124.544 122.820 -0.076 0.000 1.632 9 A HA 0.156 4.476 4.320 -0.000 0.000 0.140 9 A C 1.506 178.985 177.584 -0.175 0.000 1.521 9 A CA 0.235 52.188 52.037 -0.140 0.000 1.881 9 A CB -0.216 18.676 19.000 -0.180 0.000 1.797 9 A HN 0.358 nan 8.150 nan 0.000 1.234 10 R N 1.207 121.596 120.500 -0.186 0.000 2.357 10 R HA 0.273 4.613 4.340 -0.000 0.000 0.202 10 R C 1.443 177.724 176.300 -0.033 0.000 1.047 10 R CA 1.587 57.609 56.100 -0.130 0.000 1.034 10 R CB -0.305 29.927 30.300 -0.114 0.000 0.875 10 R HN 0.446 nan 8.270 nan 0.000 0.473 11 A N 2.245 125.044 122.820 -0.035 0.000 1.835 11 A HA -0.093 4.227 4.320 -0.000 0.000 0.213 11 A C 1.967 179.558 177.584 0.010 0.000 1.210 11 A CA 0.874 52.904 52.037 -0.011 0.000 0.605 11 A CB -0.321 18.669 19.000 -0.016 0.000 0.860 11 A HN 0.428 nan 8.150 nan 0.000 0.447 12 R N -0.067 120.441 120.500 0.013 0.000 2.091 12 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 12 R C 1.887 178.232 176.300 0.074 0.000 1.136 12 R CA 1.821 57.940 56.100 0.033 0.000 0.959 12 R CB -1.415 28.906 30.300 0.036 0.000 0.856 12 R HN 0.756 nan 8.270 nan 0.000 0.437 13 H N 0.907 119.903 119.070 -0.124 0.000 2.319 13 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 13 H C 2.189 177.522 175.328 0.007 0.000 1.092 13 H CA 1.638 57.594 56.048 -0.153 0.000 1.302 13 H CB 0.114 29.699 29.762 -0.294 0.000 1.373 13 H HN 0.220 nan 8.280 nan 0.000 0.497 14 K N 0.860 121.321 120.400 0.103 0.000 2.147 14 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 14 K C 2.297 178.912 176.600 0.024 0.000 1.049 14 K CA 0.872 57.190 56.287 0.052 0.000 0.936 14 K CB 0.174 32.689 32.500 0.026 0.000 0.722 14 K HN 0.045 nan 8.250 nan 0.000 0.446 15 K N 0.872 121.283 120.400 0.018 0.000 1.973 15 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 15 K C 2.090 178.669 176.600 -0.034 0.000 1.045 15 K CA 1.279 57.560 56.287 -0.010 0.000 0.937 15 K CB -0.343 32.151 32.500 -0.011 0.000 0.721 15 K HN 0.035 nan 8.250 nan 0.000 0.438 16 I N 1.586 122.126 120.570 -0.051 0.000 2.208 16 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 16 I C 2.309 178.361 176.117 -0.108 0.000 1.097 16 I CA 0.692 61.921 61.300 -0.119 0.000 1.363 16 I CB -0.431 37.414 38.000 -0.258 0.000 1.051 16 I HN 0.147 nan 8.210 nan 0.000 0.413 17 L N 0.326 121.522 121.223 -0.045 0.000 2.187 17 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 17 L C 2.296 179.122 176.870 -0.073 0.000 1.100 17 L CA 1.839 56.656 54.840 -0.039 0.000 0.765 17 L CB -0.744 41.342 42.059 0.046 0.000 0.904 17 L HN 0.152 nan 8.230 nan 0.000 0.437 18 K N -0.650 119.711 120.400 -0.065 0.000 2.186 18 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 18 K C 1.812 178.344 176.600 -0.113 0.000 1.052 18 K CA 0.956 57.198 56.287 -0.076 0.000 0.965 18 K CB 0.052 32.524 32.500 -0.047 0.000 0.746 18 K HN 0.511 nan 8.250 nan 0.000 0.457 19 Q N -0.607 119.125 119.800 -0.114 0.000 2.500 19 Q HA -0.036 4.304 4.340 -0.000 0.000 0.213 19 Q C 1.079 176.934 176.000 -0.242 0.000 0.974 19 Q CA 0.944 56.671 55.803 -0.126 0.000 0.918 19 Q CB 0.181 28.869 28.738 -0.083 0.000 0.980 19 Q HN 0.260 nan 8.270 nan 0.000 0.505 20 A N -0.161 122.463 122.820 -0.327 0.000 2.469 20 A HA 0.105 4.425 4.320 -0.000 0.000 0.245 20 A C 0.046 177.216 177.584 -0.691 0.000 1.221 20 A CA -0.308 51.333 52.037 -0.660 0.000 0.946 20 A CB 0.544 19.339 19.000 -0.342 0.000 1.049 20 A HN -0.117 nan 8.150 nan 0.000 0.529 21 K N 0.639 120.810 120.400 -0.381 0.000 2.412 21 K HA 0.407 4.727 4.320 -0.000 0.000 0.284 21 K C 1.006 177.461 176.600 -0.241 0.000 1.046 21 K CA 0.890 57.031 56.287 -0.242 0.000 0.999 21 K CB 0.605 33.023 32.500 -0.136 0.000 0.941 21 K HN 0.702 nan 8.250 nan 0.000 0.474 22 G N 2.699 111.414 108.800 -0.142 0.000 2.480 22 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.193 22 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.193 22 G C 0.384 175.389 174.900 0.176 0.000 1.004 22 G CA -0.499 44.596 45.100 -0.009 0.000 0.696 22 G HN 0.527 nan 8.290 nan 0.000 0.478 23 Y N -0.704 119.612 120.300 0.025 0.000 2.697 23 Y HA 0.529 5.079 4.550 -0.000 0.000 0.471 23 Y C 0.797 176.766 175.900 0.114 0.000 1.418 23 Y CA -0.158 57.975 58.100 0.055 0.000 2.076 23 Y CB 0.209 38.687 38.460 0.028 0.000 1.805 23 Y HN 0.206 nan 8.280 nan 0.000 0.660 24 Y N -0.789 119.615 120.300 0.173 0.000 2.581 24 Y HA 0.475 5.025 4.550 -0.000 0.000 0.345 24 Y C 0.368 176.301 175.900 0.054 0.000 1.036 24 Y CA -0.199 57.946 58.100 0.075 0.000 1.042 24 Y CB 1.433 39.915 38.460 0.037 0.000 1.289 24 Y HN 0.805 nan 8.280 nan 0.000 0.471 25 G N 1.907 110.291 108.800 -0.694 0.000 2.574 25 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.282 25 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.282 25 G C 0.752 175.571 174.900 -0.135 0.000 1.257 25 G CA 0.447 45.301 45.100 -0.409 0.000 0.956 25 G HN 1.658 nan 8.290 nan 0.000 0.560 26 A N -0.227 122.563 122.820 -0.049 0.000 2.239 26 A HA 0.214 4.534 4.320 -0.000 0.000 0.209 26 A C 2.218 179.813 177.584 0.019 0.000 1.171 26 A CA 1.849 53.879 52.037 -0.012 0.000 0.768 26 A CB -0.300 18.703 19.000 0.004 0.000 0.790 26 A HN 0.743 nan 8.150 nan 0.000 0.478 27 R N 0.325 120.856 120.500 0.051 0.000 2.307 27 R HA -0.022 4.318 4.340 -0.000 0.000 0.199 27 R C 0.895 177.266 176.300 0.118 0.000 1.000 27 R CA 1.299 57.460 56.100 0.102 0.000 1.023 27 R CB -0.002 30.390 30.300 0.154 0.000 0.908 27 R HN 0.518 nan 8.270 nan 0.000 0.473 28 S N -0.827 114.906 115.700 0.054 0.000 2.902 28 S HA 0.232 4.702 4.470 -0.000 0.000 0.250 28 S C 0.455 175.035 174.600 -0.035 0.000 1.046 28 S CA -0.851 57.340 58.200 -0.016 0.000 1.069 28 S CB 0.354 63.543 63.200 -0.018 0.000 0.967 28 S HN 0.512 nan 8.310 nan 0.000 0.530 29 R N -1.426 119.066 120.500 -0.014 0.000 2.554 29 R HA 0.290 4.630 4.340 -0.000 0.000 0.121 29 R C -0.907 175.407 176.300 0.024 0.000 0.888 29 R CA -0.196 55.902 56.100 -0.004 0.000 2.274 29 R CB 0.176 30.467 30.300 -0.015 0.000 1.574 29 R HN 0.205 nan 8.270 nan 0.000 0.511 30 V N 3.163 123.093 119.914 0.027 0.000 2.406 30 V HA 0.098 4.218 4.120 -0.000 0.000 0.272 30 V C 0.674 176.804 176.094 0.060 0.000 1.043 30 V CA -0.499 61.834 62.300 0.055 0.000 0.915 30 V CB 0.939 32.788 31.823 0.043 0.000 0.988 30 V HN 0.201 nan 8.190 nan 0.000 0.466 31 Y N 5.695 125.983 120.300 -0.020 0.000 2.036 31 Y HA -0.247 4.303 4.550 -0.000 0.000 0.273 31 Y C 2.506 178.400 175.900 -0.008 0.000 1.135 31 Y CA 2.231 60.279 58.100 -0.086 0.000 1.106 31 Y CB -0.084 38.230 38.460 -0.244 0.000 0.976 31 Y HN 0.571 nan 8.280 nan 0.000 0.483 32 R N -0.622 119.951 120.500 0.122 0.000 2.198 32 R HA -0.232 4.108 4.340 -0.000 0.000 0.258 32 R C 2.024 178.304 176.300 -0.033 0.000 1.173 32 R CA 1.918 58.057 56.100 0.065 0.000 0.991 32 R CB -0.624 29.750 30.300 0.122 0.000 0.879 32 R HN 0.352 nan 8.270 nan 0.000 0.460 33 V N -0.369 119.529 119.914 -0.027 0.000 2.500 33 V HA -0.071 4.049 4.120 -0.000 0.000 0.243 33 V C 2.286 178.365 176.094 -0.026 0.000 1.039 33 V CA 1.459 63.751 62.300 -0.014 0.000 1.053 33 V CB -0.260 31.572 31.823 0.015 0.000 0.695 33 V HN 0.382 nan 8.190 nan 0.000 0.463 34 A N -0.015 122.756 122.820 -0.081 0.000 1.908 34 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 34 A C 2.111 179.642 177.584 -0.088 0.000 1.181 34 A CA 1.955 53.941 52.037 -0.086 0.000 0.627 34 A CB -0.746 18.156 19.000 -0.163 0.000 0.818 34 A HN 0.444 nan 8.150 nan 0.000 0.445 35 F N 0.955 120.650 119.950 -0.425 0.000 2.043 35 F HA -0.248 4.279 4.527 -0.000 0.000 0.297 35 F C 2.479 178.177 175.800 -0.170 0.000 1.121 35 F CA 2.212 59.985 58.000 -0.378 0.000 1.199 35 F CB -0.872 37.828 39.000 -0.499 0.000 0.968 35 F HN 0.398 nan 8.300 nan 0.000 0.478 36 Q N -0.874 119.000 119.800 0.123 0.000 2.488 36 Q HA 0.027 4.367 4.340 -0.000 0.000 0.211 36 Q C 1.857 177.880 176.000 0.040 0.000 0.967 36 Q CA 0.795 56.619 55.803 0.035 0.000 0.926 36 Q CB -0.276 28.440 28.738 -0.037 0.000 0.992 36 Q HN 0.458 nan 8.270 nan 0.000 0.506 37 A N -0.270 122.590 122.820 0.067 0.000 2.220 37 A HA 0.114 4.434 4.320 -0.000 0.000 0.211 37 A C 1.833 179.513 177.584 0.160 0.000 1.176 37 A CA 0.098 52.175 52.037 0.068 0.000 0.834 37 A CB 0.448 19.534 19.000 0.142 0.000 0.868 37 A HN 0.160 nan 8.150 nan 0.000 0.488 38 V N 0.096 120.097 119.914 0.145 0.000 2.672 38 V HA -0.048 4.072 4.120 -0.000 0.000 0.242 38 V C 2.296 178.452 176.094 0.104 0.000 1.059 38 V CA 0.737 63.115 62.300 0.131 0.000 1.081 38 V CB -0.508 31.340 31.823 0.042 0.000 0.752 38 V HN 0.455 nan 8.190 nan 0.000 0.472 39 I N 0.134 120.780 120.570 0.127 0.000 2.053 39 I HA -0.284 3.886 4.170 -0.000 0.000 0.236 39 I C 2.702 178.874 176.117 0.092 0.000 1.038 39 I CA 1.807 63.181 61.300 0.124 0.000 1.304 39 I CB -0.865 37.218 38.000 0.139 0.000 1.023 39 I HN 0.281 nan 8.210 nan 0.000 0.395 40 K N 0.849 121.283 120.400 0.056 0.000 2.089 40 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 40 K C 2.112 178.695 176.600 -0.029 0.000 1.048 40 K CA 1.776 58.079 56.287 0.026 0.000 0.926 40 K CB -0.588 31.854 32.500 -0.096 0.000 0.714 40 K HN 0.439 nan 8.250 nan 0.000 0.448 41 A N 0.324 123.108 122.820 -0.060 0.000 2.019 41 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 41 A C 2.374 180.014 177.584 0.093 0.000 1.164 41 A CA 2.054 54.071 52.037 -0.033 0.000 0.644 41 A CB -0.692 18.355 19.000 0.080 0.000 0.805 41 A HN 0.419 nan 8.150 nan 0.000 0.449 42 G N -1.212 107.657 108.800 0.115 0.000 2.426 42 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.214 42 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.214 42 G C 1.572 176.578 174.900 0.178 0.000 1.156 42 G CA 0.711 45.891 45.100 0.133 0.000 0.802 42 G HN 0.602 nan 8.290 nan 0.000 0.534 43 Q N -0.410 119.511 119.800 0.201 0.000 2.020 43 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 43 Q C 2.257 178.424 176.000 0.280 0.000 0.982 43 Q CA 1.382 57.318 55.803 0.220 0.000 0.838 43 Q CB -0.364 28.501 28.738 0.212 0.000 0.899 43 Q HN 0.679 nan 8.270 nan 0.000 0.423 44 Y N 0.660 120.997 120.300 0.062 0.000 2.256 44 Y HA -0.291 4.259 4.550 -0.000 0.000 0.288 44 Y C 2.466 178.399 175.900 0.055 0.000 1.155 44 Y CA 0.309 58.435 58.100 0.043 0.000 1.203 44 Y CB -0.256 38.210 38.460 0.010 0.000 0.980 44 Y HN 0.201 nan 8.280 nan 0.000 0.530 45 A N 0.409 123.375 122.820 0.243 0.000 1.836 45 A HA -0.335 3.985 4.320 -0.000 0.000 0.215 45 A C 1.955 179.628 177.584 0.149 0.000 1.214 45 A CA 1.889 54.025 52.037 0.166 0.000 0.636 45 A CB -1.684 17.409 19.000 0.155 0.000 0.847 45 A HN 0.613 nan 8.150 nan 0.000 0.451 46 Y N 1.018 121.352 120.300 0.058 0.000 2.228 46 Y HA -0.319 4.231 4.550 -0.000 0.000 0.285 46 Y C 2.489 178.399 175.900 0.017 0.000 1.178 46 Y CA 2.659 60.780 58.100 0.036 0.000 1.202 46 Y CB -0.152 38.328 38.460 0.035 0.000 0.974 46 Y HN 0.420 nan 8.280 nan 0.000 0.527 47 R N -0.026 120.520 120.500 0.077 0.000 2.080 47 R HA -0.092 4.248 4.340 -0.000 0.000 0.222 47 R C 1.061 177.295 176.300 -0.109 0.000 1.107 47 R CA 1.675 57.751 56.100 -0.039 0.000 0.980 47 R CB -0.357 29.951 30.300 0.013 0.000 0.879 47 R HN 0.253 nan 8.270 nan 0.000 0.439 48 D N 0.517 120.882 120.400 -0.059 0.000 2.363 48 D HA -0.033 4.607 4.640 -0.000 0.000 0.220 48 D C 1.559 177.813 176.300 -0.077 0.000 0.994 48 D CA 0.463 54.425 54.000 -0.064 0.000 0.890 48 D CB -0.012 40.776 40.800 -0.021 0.000 0.906 48 D HN 0.129 nan 8.370 nan 0.000 0.530 49 R N 0.002 120.439 120.500 -0.106 0.000 2.237 49 R HA 0.017 4.357 4.340 -0.000 0.000 0.219 49 R C 1.546 177.771 176.300 -0.124 0.000 1.080 49 R CA 0.948 56.981 56.100 -0.111 0.000 0.995 49 R CB 0.212 30.414 30.300 -0.163 0.000 0.875 49 R HN -0.013 nan 8.270 nan 0.000 0.462 50 R N -1.038 119.370 120.500 -0.154 0.000 2.103 50 R HA 0.160 4.500 4.340 -0.000 0.000 0.212 50 R C 2.027 178.268 176.300 -0.098 0.000 1.107 50 R CA 0.504 56.529 56.100 -0.124 0.000 1.025 50 R CB -0.337 29.877 30.300 -0.142 0.000 0.929 50 R HN 0.088 nan 8.270 nan 0.000 0.456 51 Q N 0.884 120.620 119.800 -0.107 0.000 1.998 51 Q HA -0.279 4.061 4.340 -0.000 0.000 0.209 51 Q C 2.108 178.027 176.000 -0.135 0.000 1.002 51 Q CA 2.008 57.740 55.803 -0.117 0.000 0.858 51 Q CB -0.447 28.219 28.738 -0.120 0.000 0.932 51 Q HN 0.245 nan 8.270 nan 0.000 0.416 52 R N 0.984 121.409 120.500 -0.125 0.000 2.196 52 R HA -0.222 4.118 4.340 -0.000 0.000 0.259 52 R C 1.935 178.201 176.300 -0.057 0.000 1.154 52 R CA 2.216 58.242 56.100 -0.123 0.000 0.976 52 R CB -0.036 30.252 30.300 -0.021 0.000 0.888 52 R HN 0.184 nan 8.270 nan 0.000 0.453 53 K N -0.949 119.436 120.400 -0.027 0.000 2.365 53 K HA -0.018 4.302 4.320 -0.000 0.000 0.197 53 K C 1.923 178.495 176.600 -0.047 0.000 1.042 53 K CA 0.845 57.137 56.287 0.009 0.000 0.987 53 K CB 0.247 32.757 32.500 0.016 0.000 0.779 53 K HN 0.155 nan 8.250 nan 0.000 0.484 54 R N 0.055 120.502 120.500 -0.089 0.000 2.290 54 R HA 0.107 4.447 4.340 -0.000 0.000 0.197 54 R C 1.674 177.879 176.300 -0.159 0.000 0.913 54 R CA 0.338 56.378 56.100 -0.100 0.000 1.040 54 R CB 0.387 30.639 30.300 -0.080 0.000 0.992 54 R HN -0.002 nan 8.270 nan 0.000 0.500 55 Q N -1.111 118.550 119.800 -0.232 0.000 2.319 55 Q HA 0.184 4.524 4.340 -0.000 0.000 0.202 55 Q C 0.665 176.387 176.000 -0.465 0.000 0.896 55 Q CA 0.598 56.208 55.803 -0.322 0.000 0.942 55 Q CB 0.533 29.060 28.738 -0.351 0.000 1.083 55 Q HN 0.358 nan 8.270 nan 0.000 0.510 56 F N -0.770 118.902 119.950 -0.463 0.000 2.656 56 F HA 0.105 4.632 4.527 0.000 0.000 0.291 56 F C 2.329 177.368 175.800 -1.269 0.000 1.122 56 F CA -0.196 57.276 58.000 -0.880 0.000 1.427 56 F CB 0.577 39.031 39.000 -0.910 0.000 1.125 56 F HN -0.045 nan 8.300 nan 0.000 0.583 57 R N 0.865 121.055 120.500 -0.517 0.000 2.064 57 R HA -0.089 4.251 4.340 -0.000 0.000 0.228 57 R C 1.231 177.445 176.300 -0.143 0.000 1.144 57 R CA 1.216 57.179 56.100 -0.227 0.000 0.932 57 R CB -0.747 29.515 30.300 -0.063 0.000 0.833 57 R HN 0.320 nan 8.270 nan 0.000 0.429 58 Q N 0.871 120.581 119.800 -0.151 0.000 2.362 58 Q HA -0.036 4.304 4.340 -0.000 0.000 0.210 58 Q C 1.051 176.976 176.000 -0.125 0.000 0.924 58 Q CA 0.213 55.944 55.803 -0.119 0.000 0.982 58 Q CB 0.183 28.854 28.738 -0.113 0.000 1.028 58 Q HN 0.255 nan 8.270 nan 0.000 0.482 59 L N -2.213 118.933 121.223 -0.129 0.000 2.511 59 L HA 0.051 4.391 4.340 -0.000 0.000 0.173 59 L C 0.971 177.876 176.870 0.057 0.000 1.160 59 L CA 0.278 55.066 54.840 -0.088 0.000 0.964 59 L CB -0.536 41.423 42.059 -0.167 0.000 1.892 59 L HN 0.293 nan 8.230 nan 0.000 0.497 60 W N 1.605 122.947 121.300 0.070 0.000 2.315 60 W HA -0.241 4.419 4.660 0.000 0.000 0.323 60 W C 2.461 178.978 176.519 -0.004 0.000 1.233 60 W CA 1.127 58.498 57.345 0.043 0.000 1.267 60 W CB -1.293 28.205 29.460 0.063 0.000 1.160 60 W HN 0.172 nan 8.180 nan 0.000 0.474 61 I N 1.003 121.691 120.570 0.197 0.000 2.143 61 I HA -0.359 3.811 4.170 -0.000 0.000 0.245 61 I C 2.658 178.690 176.117 -0.143 0.000 1.068 61 I CA 2.296 63.543 61.300 -0.088 0.000 1.326 61 I CB -1.591 36.283 38.000 -0.210 0.000 1.028 61 I HN -0.054 nan 8.210 nan 0.000 0.412 62 A N 0.658 123.438 122.820 -0.067 0.000 1.917 62 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 62 A C 2.425 179.993 177.584 -0.026 0.000 1.182 62 A CA 2.146 54.149 52.037 -0.057 0.000 0.633 62 A CB -0.557 18.422 19.000 -0.034 0.000 0.819 62 A HN 0.483 nan 8.150 nan 0.000 0.448 63 R N -0.441 120.066 120.500 0.011 0.000 2.055 63 R HA -0.001 4.339 4.340 -0.000 0.000 0.226 63 R C 1.897 178.181 176.300 -0.027 0.000 1.135 63 R CA 1.255 57.350 56.100 -0.008 0.000 0.959 63 R CB -0.957 29.347 30.300 0.007 0.000 0.854 63 R HN 0.423 nan 8.270 nan 0.000 0.431 64 I N 2.791 123.381 120.570 0.034 0.000 2.121 64 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 64 I C 2.195 178.415 176.117 0.172 0.000 1.047 64 I CA 1.861 63.248 61.300 0.143 0.000 1.308 64 I CB -1.620 36.603 38.000 0.372 0.000 1.015 64 I HN 0.248 nan 8.210 nan 0.000 0.410 65 N N 0.938 119.708 118.700 0.116 0.000 2.223 65 N HA -0.103 4.637 4.740 -0.000 0.000 0.185 65 N C 1.687 177.243 175.510 0.078 0.000 1.016 65 N CA 1.693 54.830 53.050 0.144 0.000 0.863 65 N CB 0.001 38.500 38.487 0.020 0.000 0.983 65 N HN 0.399 nan 8.380 nan 0.000 0.429 66 A N 0.290 123.124 122.820 0.024 0.000 1.850 66 A HA 0.307 4.627 4.320 -0.000 0.000 0.212 66 A C 2.318 179.901 177.584 -0.002 0.000 1.208 66 A CA 1.360 53.401 52.037 0.006 0.000 0.609 66 A CB -1.281 17.710 19.000 -0.014 0.000 0.860 66 A HN 0.341 nan 8.150 nan 0.000 0.448 67 A N -0.150 122.638 122.820 -0.054 0.000 2.032 67 A HA 0.093 4.413 4.320 -0.000 0.000 0.221 67 A C 2.335 180.013 177.584 0.156 0.000 1.165 67 A CA 2.236 54.222 52.037 -0.085 0.000 0.645 67 A CB -0.761 17.941 19.000 -0.495 0.000 0.807 67 A HN 1.004 nan 8.150 nan 0.000 0.453 68 A N -0.649 122.235 122.820 0.107 0.000 1.903 68 A HA 0.043 4.363 4.320 -0.000 0.000 0.213 68 A C 2.122 179.698 177.584 -0.013 0.000 1.185 68 A CA 1.539 53.547 52.037 -0.049 0.000 0.628 68 A CB -0.329 18.537 19.000 -0.223 0.000 0.830 68 A HN 0.401 nan 8.150 nan 0.000 0.446 69 R N -0.484 120.033 120.500 0.029 0.000 2.189 69 R HA -0.063 4.277 4.340 -0.000 0.000 0.223 69 R C 1.791 178.104 176.300 0.023 0.000 1.092 69 R CA 1.739 57.858 56.100 0.032 0.000 0.989 69 R CB -0.312 30.011 30.300 0.039 0.000 0.876 69 R HN 0.512 nan 8.270 nan 0.000 0.457 70 Q N -1.247 118.567 119.800 0.023 0.000 2.282 70 Q HA 0.191 4.531 4.340 -0.000 0.000 0.206 70 Q C -0.103 175.915 176.000 0.029 0.000 0.878 70 Q CA 0.326 56.142 55.803 0.021 0.000 0.944 70 Q CB 0.412 29.158 28.738 0.013 0.000 1.100 70 Q HN 0.206 nan 8.270 nan 0.000 0.509 71 N N -0.951 117.770 118.700 0.035 0.000 2.338 71 N HA 0.324 5.064 4.740 -0.000 0.000 0.251 71 N C 0.049 175.558 175.510 -0.002 0.000 1.199 71 N CA 0.571 53.639 53.050 0.031 0.000 0.879 71 N CB 0.854 39.387 38.487 0.077 0.000 1.159 71 N HN 0.257 nan 8.380 nan 0.000 0.514 72 G N 0.121 108.923 108.800 0.003 0.000 2.981 72 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.198 72 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.198 72 G C -0.474 174.433 174.900 0.012 0.000 1.806 72 G CA -0.108 44.995 45.100 0.005 0.000 1.374 72 G HN 0.248 nan 8.290 nan 0.000 0.555 73 I N 2.107 122.682 120.570 0.007 0.000 2.740 73 I HA 0.728 4.898 4.170 -0.000 0.000 0.303 73 I C 0.960 177.107 176.117 0.050 0.000 1.044 73 I CA 0.013 61.336 61.300 0.038 0.000 1.064 73 I CB 2.074 40.117 38.000 0.072 0.000 1.249 73 I HN 0.824 nan 8.210 nan 0.000 0.433 74 S N 4.943 120.693 115.700 0.082 0.000 2.617 74 S HA 0.012 4.482 4.470 -0.000 0.000 0.255 74 S C 0.960 175.681 174.600 0.202 0.000 1.318 74 S CA 0.304 58.578 58.200 0.123 0.000 0.978 74 S CB 0.093 63.362 63.200 0.116 0.000 0.961 74 S HN 0.697 nan 8.310 nan 0.000 0.582 75 Y N 0.736 121.113 120.300 0.128 0.000 2.206 75 Y HA -0.003 4.547 4.550 -0.000 0.000 0.292 75 Y C 2.881 178.900 175.900 0.198 0.000 1.123 75 Y CA 1.876 60.100 58.100 0.207 0.000 1.142 75 Y CB -1.028 37.529 38.460 0.162 0.000 1.006 75 Y HN 0.841 nan 8.280 nan 0.000 0.518 76 S N 0.603 116.416 115.700 0.188 0.000 2.414 76 S HA -0.335 4.135 4.470 -0.000 0.000 0.238 76 S C 1.897 176.482 174.600 -0.026 0.000 1.055 76 S CA 2.362 60.601 58.200 0.066 0.000 1.174 76 S CB -0.548 62.714 63.200 0.103 0.000 1.087 76 S HN 0.581 nan 8.310 nan 0.000 0.428 77 K N -0.397 120.022 120.400 0.033 0.000 2.551 77 K HA 0.128 4.448 4.320 -0.000 0.000 0.192 77 K C 1.406 178.035 176.600 0.050 0.000 1.027 77 K CA 0.231 56.532 56.287 0.022 0.000 1.059 77 K CB -0.164 32.361 32.500 0.041 0.000 0.831 77 K HN 0.583 nan 8.250 nan 0.000 0.508 78 F N 0.960 120.825 119.950 -0.141 0.000 2.138 78 F HA -0.108 4.419 4.527 -0.000 0.000 0.283 78 F C 2.045 177.732 175.800 -0.188 0.000 1.100 78 F CA 0.545 58.458 58.000 -0.145 0.000 1.189 78 F CB -0.001 38.939 39.000 -0.100 0.000 1.060 78 F HN -0.115 nan 8.300 nan 0.000 0.492 79 I N 1.628 121.891 120.570 -0.512 0.000 2.194 79 I HA -0.360 3.810 4.170 -0.000 0.000 0.246 79 I C 2.070 177.970 176.117 -0.362 0.000 1.093 79 I CA 2.050 63.026 61.300 -0.540 0.000 1.355 79 I CB -1.331 36.416 38.000 -0.421 0.000 1.046 79 I HN 0.499 nan 8.210 nan 0.000 0.413 80 N N 1.142 119.691 118.700 -0.251 0.000 2.018 80 N HA -0.206 4.534 4.740 -0.000 0.000 0.196 80 N C 1.941 177.350 175.510 -0.169 0.000 1.043 80 N CA 2.198 55.150 53.050 -0.163 0.000 0.856 80 N CB -0.511 37.914 38.487 -0.104 0.000 1.042 80 N HN 0.477 nan 8.380 nan 0.000 0.423 81 G N 0.876 109.573 108.800 -0.172 0.000 2.527 81 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.219 81 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.219 81 G C 1.662 176.431 174.900 -0.218 0.000 1.117 81 G CA 0.220 45.228 45.100 -0.152 0.000 0.759 81 G HN 0.294 nan 8.290 nan 0.000 0.556 82 L N -0.935 120.087 121.223 -0.336 0.000 2.189 82 L HA 0.152 4.492 4.340 -0.000 0.000 0.199 82 L C 2.836 179.579 176.870 -0.211 0.000 1.074 82 L CA 0.611 55.248 54.840 -0.340 0.000 0.783 82 L CB -0.297 41.443 42.059 -0.531 0.000 0.955 82 L HN 0.103 nan 8.230 nan 0.000 0.460 83 K N 0.249 120.535 120.400 -0.189 0.000 2.032 83 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 83 K C 2.011 178.552 176.600 -0.098 0.000 1.048 83 K CA 1.212 57.425 56.287 -0.123 0.000 0.927 83 K CB 0.121 32.559 32.500 -0.103 0.000 0.712 83 K HN 0.072 nan 8.250 nan 0.000 0.441 84 K N -0.057 120.284 120.400 -0.099 0.000 2.360 84 K HA -0.067 4.253 4.320 -0.000 0.000 0.201 84 K C 1.308 177.864 176.600 -0.073 0.000 1.046 84 K CA 0.665 56.907 56.287 -0.075 0.000 0.945 84 K CB 0.009 32.468 32.500 -0.068 0.000 0.750 84 K HN 0.110 nan 8.250 nan 0.000 0.464 85 A N 1.799 124.563 122.820 -0.094 0.000 2.324 85 A HA 0.066 4.386 4.320 -0.000 0.000 0.240 85 A C 0.094 177.636 177.584 -0.070 0.000 1.347 85 A CA 0.207 52.194 52.037 -0.083 0.000 1.036 85 A CB -0.527 18.409 19.000 -0.106 0.000 0.917 85 A HN 0.209 nan 8.150 nan 0.000 0.519 86 S N -1.520 114.144 115.700 -0.061 0.000 3.098 86 S HA -0.094 4.376 4.470 -0.000 0.000 0.854 86 S C 0.774 175.342 174.600 -0.052 0.000 1.004 86 S CA 0.393 58.564 58.200 -0.049 0.000 1.292 86 S CB -1.800 61.376 63.200 -0.040 0.000 0.932 86 S HN 1.898 nan 8.310 nan 0.000 0.283 87 V N 3.053 122.939 119.914 -0.047 0.000 0.691 87 V HA -0.313 3.807 4.120 -0.000 0.000 0.092 87 V C 0.926 176.986 176.094 -0.056 0.000 0.774 87 V CA 1.972 64.246 62.300 -0.044 0.000 3.098 87 V CB -1.524 30.277 31.823 -0.036 0.000 0.184 87 V HN 2.240 nan 8.190 nan 0.000 0.074 88 E N -0.475 119.695 120.200 -0.051 0.000 7.054 88 E HA -0.199 4.151 4.350 -0.000 0.000 0.352 88 E C -0.347 176.214 176.600 -0.065 0.000 0.918 88 E CA 1.102 57.467 56.400 -0.059 0.000 1.185 88 E CB -0.701 28.954 29.700 -0.074 0.000 0.924 88 E HN 0.693 nan 8.360 nan 0.000 0.289 89 I N 2.840 123.380 120.570 -0.050 0.000 4.530 89 I HA -0.030 4.140 4.170 -0.000 0.000 0.318 89 I C 0.721 176.818 176.117 -0.033 0.000 1.257 89 I CA 0.752 62.026 61.300 -0.043 0.000 1.301 89 I CB -0.423 37.562 38.000 -0.026 0.000 1.297 89 I HN 0.593 nan 8.210 nan 0.000 0.451 90 D N 2.007 122.386 120.400 -0.034 0.000 3.061 90 D HA -0.236 4.404 4.640 -0.000 0.000 0.220 90 D C 0.212 176.486 176.300 -0.045 0.000 1.184 90 D CA 0.862 54.843 54.000 -0.032 0.000 0.922 90 D CB -0.577 40.214 40.800 -0.015 0.000 1.119 90 D HN 0.372 nan 8.370 nan 0.000 0.400 91 R N -2.294 118.182 120.500 -0.039 0.000 1.556 91 R HA -0.253 4.087 4.340 -0.000 0.000 0.492 91 R C 0.863 177.126 176.300 -0.062 0.000 1.343 91 R CA 1.282 57.346 56.100 -0.061 0.000 1.479 91 R CB -0.419 29.797 30.300 -0.140 0.000 3.646 91 R HN 0.239 nan 8.270 nan 0.000 0.522 92 K N 1.215 121.596 120.400 -0.032 0.000 2.243 92 K HA 0.014 4.334 4.320 -0.000 0.000 0.201 92 K C 2.012 178.397 176.600 -0.359 0.000 1.051 92 K CA 1.294 57.609 56.287 0.047 0.000 0.970 92 K CB 0.022 32.726 32.500 0.341 0.000 0.755 92 K HN 0.505 nan 8.250 nan 0.000 0.465 93 I N 0.649 120.608 120.570 -1.019 0.000 2.233 93 I HA -0.171 3.999 4.170 -0.000 0.000 0.243 93 I C 1.185 176.845 176.117 -0.761 0.000 1.093 93 I CA 1.243 61.495 61.300 -1.746 0.000 1.380 93 I CB 0.183 36.996 38.000 -1.977 0.000 1.067 93 I HN 0.094 nan 8.210 nan 0.000 0.413 94 L N 1.584 122.537 121.223 -0.450 0.000 2.693 94 L HA 0.093 4.433 4.340 -0.000 0.000 0.242 94 L C 1.632 178.429 176.870 -0.121 0.000 1.157 94 L CA 0.337 55.028 54.840 -0.248 0.000 0.929 94 L CB -0.535 41.421 42.059 -0.173 0.000 1.103 94 L HN 0.333 nan 8.230 nan 0.000 0.430 95 A N -0.393 122.361 122.820 -0.110 0.000 2.460 95 A HA 0.031 4.351 4.320 -0.000 0.000 0.258 95 A C 1.373 178.934 177.584 -0.038 0.000 1.300 95 A CA 0.100 52.177 52.037 0.066 0.000 0.913 95 A CB -0.307 18.834 19.000 0.235 0.000 1.031 95 A HN 0.486 nan 8.150 nan 0.000 0.512 96 D N 0.174 120.489 120.400 -0.143 0.000 2.347 96 D HA -0.142 4.498 4.640 -0.000 0.000 0.215 96 D C 1.385 177.668 176.300 -0.028 0.000 0.976 96 D CA 0.836 54.774 54.000 -0.102 0.000 0.884 96 D CB -0.673 40.036 40.800 -0.152 0.000 0.915 96 D HN 0.613 nan 8.370 nan 0.000 0.526 97 I N -2.965 117.585 120.570 -0.033 0.000 3.164 97 I HA 0.081 4.251 4.170 -0.000 0.000 0.278 97 I C 1.765 177.902 176.117 0.033 0.000 1.320 97 I CA 0.563 61.883 61.300 0.034 0.000 1.422 97 I CB -0.393 37.639 38.000 0.053 0.000 1.066 97 I HN 0.045 nan 8.210 nan 0.000 0.503 98 A N 0.747 123.476 122.820 -0.151 0.000 2.235 98 A HA 0.201 4.521 4.320 -0.000 0.000 0.208 98 A C 2.048 179.505 177.584 -0.213 0.000 1.172 98 A CA 0.758 52.504 52.037 -0.484 0.000 0.786 98 A CB -0.289 18.077 19.000 -1.057 0.000 0.804 98 A HN 0.388 nan 8.150 nan 0.000 0.479 99 V N -2.131 117.782 119.914 -0.001 0.000 2.806 99 V HA 0.058 4.178 4.120 -0.000 0.000 0.239 99 V C 1.897 178.022 176.094 0.052 0.000 1.113 99 V CA 0.960 63.288 62.300 0.047 0.000 1.137 99 V CB -0.644 31.268 31.823 0.148 0.000 0.865 99 V HN 0.480 nan 8.190 nan 0.000 0.482 100 F N 0.341 120.264 119.950 -0.044 0.000 2.092 100 F HA 0.192 4.719 4.527 -0.000 0.000 0.286 100 F C 1.187 176.981 175.800 -0.009 0.000 1.116 100 F CA 0.779 58.765 58.000 -0.022 0.000 1.185 100 F CB -0.132 38.857 39.000 -0.018 0.000 1.034 100 F HN 0.065 nan 8.300 nan 0.000 0.479 101 D N 0.313 120.845 120.400 0.220 0.000 2.479 101 D HA 0.167 4.807 4.640 -0.000 0.000 0.218 101 D C 0.718 177.092 176.300 0.124 0.000 1.131 101 D CA 0.096 54.177 54.000 0.135 0.000 0.916 101 D CB 0.607 41.478 40.800 0.118 0.000 1.022 101 D HN 0.081 nan 8.370 nan 0.000 0.515 102 K N 1.295 121.750 120.400 0.091 0.000 2.148 102 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 102 K C 1.840 178.523 176.600 0.138 0.000 1.050 102 K CA 0.635 56.983 56.287 0.101 0.000 0.942 102 K CB 0.315 32.847 32.500 0.052 0.000 0.724 102 K HN 0.228 nan 8.250 nan 0.000 0.446 103 V N 1.541 121.514 119.914 0.099 0.000 2.295 103 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 103 V C 2.364 178.516 176.094 0.096 0.000 1.049 103 V CA 2.051 64.400 62.300 0.083 0.000 1.024 103 V CB -0.889 30.968 31.823 0.057 0.000 0.648 103 V HN 0.353 nan 8.190 nan 0.000 0.447 104 A N -0.041 122.843 122.820 0.107 0.000 1.859 104 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 104 A C 2.159 179.827 177.584 0.140 0.000 1.209 104 A CA 2.476 54.577 52.037 0.108 0.000 0.639 104 A CB -1.044 18.023 19.000 0.112 0.000 0.835 104 A HN 0.512 nan 8.150 nan 0.000 0.450 105 F N 0.897 120.872 119.950 0.041 0.000 2.154 105 F HA -0.215 4.312 4.527 -0.000 0.000 0.301 105 F C 2.611 178.433 175.800 0.036 0.000 1.087 105 F CA 2.303 60.331 58.000 0.047 0.000 1.274 105 F CB -0.417 38.599 39.000 0.027 0.000 1.009 105 F HN 0.236 nan 8.300 nan 0.000 0.485 106 T N -0.192 114.443 114.554 0.134 0.000 2.759 106 T HA -0.184 4.166 4.350 -0.000 0.000 0.269 106 T C 1.966 176.653 174.700 -0.022 0.000 1.042 106 T CA 1.345 63.470 62.100 0.042 0.000 1.140 106 T CB -0.498 68.411 68.868 0.069 0.000 0.864 106 T HN 0.381 nan 8.240 nan 0.000 0.455 107 A N 0.164 122.981 122.820 -0.006 0.000 2.132 107 A HA 0.326 4.646 4.320 -0.000 0.000 0.213 107 A C 2.089 179.652 177.584 -0.036 0.000 1.154 107 A CA 0.301 52.330 52.037 -0.014 0.000 0.753 107 A CB -0.433 18.569 19.000 0.005 0.000 0.826 107 A HN 0.489 nan 8.150 nan 0.000 0.469 108 L N -0.393 120.788 121.223 -0.069 0.000 2.376 108 L HA -0.038 4.302 4.340 -0.000 0.000 0.219 108 L C 1.798 178.629 176.870 -0.065 0.000 1.133 108 L CA 0.606 55.397 54.840 -0.082 0.000 0.816 108 L CB 0.151 42.151 42.059 -0.098 0.000 0.933 108 L HN 0.248 nan 8.230 nan 0.000 0.449 109 V N -0.883 118.959 119.914 -0.120 0.000 2.992 109 V HA -0.122 3.998 4.120 -0.000 0.000 0.250 109 V C 2.205 178.305 176.094 0.009 0.000 1.090 109 V CA 1.147 63.442 62.300 -0.008 0.000 1.101 109 V CB 0.313 32.032 31.823 -0.174 0.000 0.743 109 V HN 0.403 nan 8.190 nan 0.000 0.468 110 E N 1.457 121.645 120.200 -0.021 0.000 2.110 110 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 110 E C 2.026 178.618 176.600 -0.013 0.000 0.988 110 E CA 1.654 58.047 56.400 -0.011 0.000 0.804 110 E CB -0.182 29.511 29.700 -0.012 0.000 0.745 110 E HN 0.432 nan 8.360 nan 0.000 0.458 111 K N -0.007 120.380 120.400 -0.022 0.000 2.167 111 K HA 0.141 4.461 4.320 -0.000 0.000 0.203 111 K C 1.751 178.323 176.600 -0.046 0.000 1.052 111 K CA 1.120 57.387 56.287 -0.034 0.000 0.956 111 K CB -0.463 32.011 32.500 -0.043 0.000 0.735 111 K HN 0.185 nan 8.250 nan 0.000 0.451 112 A N 1.263 124.061 122.820 -0.036 0.000 1.835 112 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 112 A C 1.912 179.481 177.584 -0.025 0.000 1.199 112 A CA 1.964 53.966 52.037 -0.058 0.000 0.615 112 A CB -0.573 18.450 19.000 0.037 0.000 0.838 112 A HN 0.350 nan 8.150 nan 0.000 0.444 113 K N -0.130 120.278 120.400 0.012 0.000 2.160 113 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 113 K C 2.218 178.813 176.600 -0.008 0.000 1.047 113 K CA 1.076 57.368 56.287 0.009 0.000 0.930 113 K CB -0.410 32.099 32.500 0.015 0.000 0.720 113 K HN 0.477 nan 8.250 nan 0.000 0.450 114 A N 1.652 124.463 122.820 -0.015 0.000 1.873 114 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 114 A C 2.395 179.966 177.584 -0.022 0.000 1.193 114 A CA 2.265 54.291 52.037 -0.018 0.000 0.629 114 A CB -0.809 18.178 19.000 -0.022 0.000 0.826 114 A HN 0.376 nan 8.150 nan 0.000 0.447 115 A N -1.197 121.604 122.820 -0.032 0.000 1.970 115 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 115 A C 2.062 179.628 177.584 -0.030 0.000 1.170 115 A CA 1.359 53.375 52.037 -0.034 0.000 0.645 115 A CB -0.545 18.426 19.000 -0.047 0.000 0.816 115 A HN 0.670 nan 8.150 nan 0.000 0.447 116 L N -0.200 121.006 121.223 -0.029 0.000 2.051 116 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 116 L C 1.552 178.414 176.870 -0.013 0.000 1.076 116 L CA 1.677 56.505 54.840 -0.021 0.000 0.758 116 L CB -0.615 41.438 42.059 -0.010 0.000 0.890 116 L HN 0.403 nan 8.230 nan 0.000 0.433 117 A N 0.000 122.814 122.820 -0.010 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 117 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486