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 3fik_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 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 R N 1.230 121.730 120.500 0.000 0.000 2.570 2 R HA 0.348 4.688 4.340 -0.000 0.000 0.277 2 R C -0.143 176.157 176.300 0.001 0.000 1.039 2 R CA 0.667 56.768 56.100 0.001 0.000 1.065 2 R CB 0.239 30.540 30.300 0.001 0.000 0.964 2 R HN 1.208 nan 8.270 nan 0.000 0.428 3 V N 1.941 121.856 119.914 0.001 0.000 2.483 3 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 3 V C 0.663 176.759 176.094 0.002 0.000 1.035 3 V CA -0.609 61.692 62.300 0.001 0.000 0.896 3 V CB 1.549 33.373 31.823 0.000 0.000 0.986 3 V HN 0.907 nan 8.190 nan 0.000 0.447 4 K N 2.988 123.388 120.400 0.001 0.000 2.413 4 K HA 0.434 4.754 4.320 -0.000 0.000 0.204 4 K C 0.654 177.255 176.600 0.002 0.000 1.041 4 K CA -0.610 55.678 56.287 0.003 0.000 1.082 4 K CB 0.501 33.003 32.500 0.002 0.000 0.871 4 K HN 0.722 nan 8.250 nan 0.000 0.535 5 R N -0.015 120.484 120.500 -0.002 0.000 3.676 5 R HA -0.270 4.070 4.340 -0.000 0.000 0.537 5 R C 0.791 177.083 176.300 -0.013 0.000 0.241 5 R CA 1.617 57.712 56.100 -0.008 0.000 1.670 5 R CB -1.930 28.367 30.300 -0.006 0.000 0.948 5 R HN 0.648 nan 8.270 nan 0.000 0.589 6 G N -1.210 107.575 108.800 -0.024 0.000 2.153 6 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.252 6 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.252 6 G C 0.385 175.261 174.900 -0.040 0.000 0.994 6 G CA 1.030 46.111 45.100 -0.032 0.000 0.698 6 G HN 1.247 nan 8.290 nan 0.000 0.521 7 V N -3.834 116.055 119.914 -0.041 0.000 3.372 7 V HA 0.732 4.852 4.120 -0.000 0.000 0.304 7 V C 1.113 177.184 176.094 -0.039 0.000 1.530 7 V CA 0.838 63.118 62.300 -0.033 0.000 1.080 7 V CB 0.420 32.232 31.823 -0.020 0.000 0.929 7 V HN 0.613 nan 8.190 nan 0.000 0.455 8 I N -0.191 120.345 120.570 -0.056 0.000 5.046 8 I HA 0.674 4.844 4.170 -0.000 0.000 0.341 8 I C 1.853 177.918 176.117 -0.087 0.000 1.257 8 I CA 1.333 62.603 61.300 -0.050 0.000 1.421 8 I CB 1.000 38.982 38.000 -0.030 0.000 1.495 8 I HN 0.070 nan 8.210 nan 0.000 0.518 9 A N 0.388 123.121 122.820 -0.144 0.000 1.924 9 A HA 0.237 4.557 4.320 -0.000 0.000 0.211 9 A C 2.124 179.290 177.584 -0.697 0.000 1.198 9 A CA 0.675 52.529 52.037 -0.305 0.000 0.657 9 A CB -0.130 18.752 19.000 -0.197 0.000 0.852 9 A HN 0.297 nan 8.150 nan 0.000 0.454 10 R N -0.684 119.580 120.500 -0.394 0.000 2.362 10 R HA 0.327 4.667 4.340 -0.000 0.000 0.227 10 R C 1.948 178.174 176.300 -0.123 0.000 0.905 10 R CA 0.575 56.503 56.100 -0.287 0.000 1.067 10 R CB 0.093 30.360 30.300 -0.055 0.000 1.078 10 R HN 0.439 nan 8.270 nan 0.000 0.516 11 A N 1.358 124.110 122.820 -0.114 0.000 1.898 11 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 11 A C 1.873 179.445 177.584 -0.020 0.000 1.181 11 A CA 1.137 53.144 52.037 -0.049 0.000 0.620 11 A CB -0.120 18.857 19.000 -0.039 0.000 0.819 11 A HN 0.179 nan 8.150 nan 0.000 0.442 12 R N -1.756 118.715 120.500 -0.048 0.000 2.246 12 R HA 0.064 4.404 4.340 -0.000 0.000 0.199 12 R C 1.782 178.220 176.300 0.230 0.000 0.984 12 R CA 0.514 56.658 56.100 0.075 0.000 1.015 12 R CB -0.202 30.158 30.300 0.101 0.000 0.930 12 R HN 0.558 nan 8.270 nan 0.000 0.475 13 H N 1.539 120.656 119.070 0.078 0.000 2.326 13 H HA -0.013 4.543 4.556 -0.000 0.000 0.301 13 H C 1.258 176.608 175.328 0.036 0.000 1.081 13 H CA 1.224 57.217 56.048 -0.091 0.000 1.334 13 H CB 0.189 29.776 29.762 -0.292 0.000 1.385 13 H HN 0.120 nan 8.280 nan 0.000 0.504 14 K N 0.657 121.145 120.400 0.146 0.000 2.374 14 K HA 0.052 4.372 4.320 -0.000 0.000 0.196 14 K C 1.827 178.480 176.600 0.088 0.000 1.023 14 K CA -0.009 56.331 56.287 0.088 0.000 1.103 14 K CB 0.774 33.303 32.500 0.048 0.000 0.848 14 K HN 0.044 nan 8.250 nan 0.000 0.528 15 K N 2.233 122.703 120.400 0.118 0.000 2.057 15 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 15 K C 1.839 178.497 176.600 0.096 0.000 1.049 15 K CA 1.377 57.720 56.287 0.095 0.000 0.931 15 K CB 0.031 32.586 32.500 0.093 0.000 0.714 15 K HN 0.329 nan 8.250 nan 0.000 0.440 16 I N -2.807 117.847 120.570 0.140 0.000 3.854 16 I HA 0.120 4.290 4.170 -0.000 0.000 0.312 16 I C 1.003 177.157 176.117 0.060 0.000 1.273 16 I CA 0.076 61.444 61.300 0.113 0.000 1.298 16 I CB 0.184 38.281 38.000 0.162 0.000 1.071 16 I HN -0.062 nan 8.210 nan 0.000 0.428 17 L N 1.098 122.358 121.223 0.062 0.000 2.629 17 L HA 0.241 4.581 4.340 -0.000 0.000 0.230 17 L C 1.558 178.407 176.870 -0.035 0.000 1.151 17 L CA 0.370 55.218 54.840 0.014 0.000 0.924 17 L CB -0.153 41.926 42.059 0.033 0.000 1.137 17 L HN 0.182 nan 8.230 nan 0.000 0.457 18 K N -0.546 119.835 120.400 -0.032 0.000 2.358 18 K HA 0.081 4.401 4.320 -0.000 0.000 0.200 18 K C 1.033 177.588 176.600 -0.077 0.000 1.030 18 K CA 0.083 56.343 56.287 -0.045 0.000 1.097 18 K CB 0.572 33.063 32.500 -0.016 0.000 0.862 18 K HN 0.162 nan 8.250 nan 0.000 0.534 19 Q N -0.568 119.170 119.800 -0.103 0.000 2.247 19 Q HA 0.223 4.563 4.340 -0.000 0.000 0.211 19 Q C 0.829 176.591 176.000 -0.397 0.000 0.861 19 Q CA 0.061 55.770 55.803 -0.157 0.000 0.949 19 Q CB 1.200 29.897 28.738 -0.069 0.000 1.115 19 Q HN 0.158 nan 8.270 nan 0.000 0.507 20 A N 1.278 123.835 122.820 -0.437 0.000 2.462 20 A HA 0.132 4.452 4.320 -0.000 0.000 0.261 20 A C 0.132 177.372 177.584 -0.575 0.000 1.323 20 A CA -0.378 51.236 52.037 -0.705 0.000 0.913 20 A CB -0.415 18.434 19.000 -0.251 0.000 1.028 20 A HN 0.196 nan 8.150 nan 0.000 0.511 21 K N -1.300 118.842 120.400 -0.429 0.000 2.172 21 K HA 0.556 4.876 4.320 -0.000 0.000 0.276 21 K C 0.720 177.255 176.600 -0.108 0.000 1.013 21 K CA 0.092 56.255 56.287 -0.206 0.000 0.913 21 K CB 0.979 33.414 32.500 -0.109 0.000 1.055 21 K HN 0.711 nan 8.250 nan 0.000 0.461 22 G N 1.584 110.405 108.800 0.035 0.000 2.175 22 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 22 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 22 G C -0.416 174.683 174.900 0.332 0.000 0.982 22 G CA -0.060 45.138 45.100 0.163 0.000 0.641 22 G HN 0.683 nan 8.290 nan 0.000 0.527 23 Y N -1.125 119.208 120.300 0.054 0.000 2.488 23 Y HA 0.598 5.148 4.550 -0.000 0.000 0.325 23 Y C 1.206 177.158 175.900 0.087 0.000 1.204 23 Y CA -1.746 56.417 58.100 0.105 0.000 1.229 23 Y CB 0.768 39.289 38.460 0.102 0.000 1.274 23 Y HN 0.047 nan 8.280 nan 0.000 0.493 24 Y N 0.502 120.915 120.300 0.190 0.000 2.914 24 Y HA -0.138 4.412 4.550 0.000 0.000 0.348 24 Y C 1.447 177.400 175.900 0.089 0.000 1.278 24 Y CA 1.420 59.581 58.100 0.102 0.000 1.491 24 Y CB 0.440 38.938 38.460 0.062 0.000 1.334 24 Y HN 0.807 nan 8.280 nan 0.000 0.650 25 G N 0.697 109.543 108.800 0.077 0.000 2.777 25 G HA2 0.094 4.054 3.960 -0.000 0.000 0.211 25 G HA3 0.094 4.054 3.960 -0.000 0.000 0.211 25 G C 1.307 176.276 174.900 0.115 0.000 1.149 25 G CA 0.485 45.615 45.100 0.051 0.000 0.785 25 G HN 0.767 nan 8.290 nan 0.000 0.536 26 A N 0.326 123.277 122.820 0.217 0.000 2.169 26 A HA 0.270 4.590 4.320 -0.000 0.000 0.212 26 A C 2.039 179.694 177.584 0.118 0.000 1.153 26 A CA 0.329 52.458 52.037 0.153 0.000 0.756 26 A CB 0.006 19.092 19.000 0.144 0.000 0.813 26 A HN 0.293 nan 8.150 nan 0.000 0.471 27 R N -0.788 119.812 120.500 0.167 0.000 2.565 27 R HA 0.134 4.474 4.340 -0.000 0.000 0.347 27 R C 0.528 176.925 176.300 0.161 0.000 1.010 27 R CA 0.789 56.992 56.100 0.171 0.000 1.126 27 R CB 0.461 30.910 30.300 0.247 0.000 1.331 27 R HN 0.485 nan 8.270 nan 0.000 0.552 28 S N -1.032 114.725 115.700 0.095 0.000 2.976 28 S HA 0.237 4.707 4.470 -0.000 0.000 0.252 28 S C 0.660 175.267 174.600 0.011 0.000 0.940 28 S CA -0.737 57.487 58.200 0.041 0.000 1.283 28 S CB 0.377 63.592 63.200 0.024 0.000 1.194 28 S HN 0.179 nan 8.310 nan 0.000 0.662 29 R N 0.280 120.786 120.500 0.011 0.000 2.519 29 R HA 0.347 4.687 4.340 -0.000 0.000 0.375 29 R C -1.083 175.206 176.300 -0.019 0.000 0.926 29 R CA 0.039 56.131 56.100 -0.013 0.000 1.166 29 R CB 1.675 31.970 30.300 -0.009 0.000 1.626 29 R HN 0.268 nan 8.270 nan 0.000 0.529 30 V N 1.783 121.691 119.914 -0.009 0.000 2.376 30 V HA 0.125 4.245 4.120 -0.000 0.000 0.287 30 V C -0.047 176.010 176.094 -0.063 0.000 1.015 30 V CA -0.610 61.678 62.300 -0.020 0.000 0.834 30 V CB 1.192 33.011 31.823 -0.006 0.000 1.001 30 V HN 0.191 nan 8.190 nan 0.000 0.428 31 Y N 5.038 125.170 120.300 -0.279 0.000 2.373 31 Y HA -0.029 4.521 4.550 -0.000 0.000 0.293 31 Y C 2.201 177.518 175.900 -0.972 0.000 1.129 31 Y CA 1.500 59.287 58.100 -0.522 0.000 1.226 31 Y CB 0.059 38.285 38.460 -0.391 0.000 1.000 31 Y HN 0.533 nan 8.280 nan 0.000 0.549 32 R N -1.099 119.132 120.500 -0.449 0.000 2.081 32 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 32 R C 2.060 178.246 176.300 -0.190 0.000 1.131 32 R CA 1.677 57.607 56.100 -0.282 0.000 0.960 32 R CB -0.462 29.854 30.300 0.025 0.000 0.856 32 R HN 0.205 nan 8.270 nan 0.000 0.436 33 V N 0.496 120.321 119.914 -0.149 0.000 2.951 33 V HA -0.049 4.071 4.120 -0.000 0.000 0.255 33 V C 2.146 178.211 176.094 -0.047 0.000 1.088 33 V CA 1.369 63.641 62.300 -0.047 0.000 1.109 33 V CB -0.009 31.809 31.823 -0.008 0.000 0.724 33 V HN 0.360 nan 8.190 nan 0.000 0.471 34 A N 0.091 122.810 122.820 -0.167 0.000 1.969 34 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 34 A C 1.931 179.500 177.584 -0.025 0.000 1.169 34 A CA 1.494 53.472 52.037 -0.098 0.000 0.635 34 A CB -0.598 18.309 19.000 -0.156 0.000 0.810 34 A HN 0.455 nan 8.150 nan 0.000 0.445 35 F N 0.696 120.606 119.950 -0.067 0.000 2.095 35 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 35 F C 2.744 178.515 175.800 -0.048 0.000 1.104 35 F CA 1.718 59.661 58.000 -0.096 0.000 1.232 35 F CB -0.807 38.105 39.000 -0.147 0.000 0.987 35 F HN 0.537 nan 8.300 nan 0.000 0.475 36 Q N -0.468 119.437 119.800 0.175 0.000 2.408 36 Q HA 0.302 4.642 4.340 -0.000 0.000 0.205 36 Q C 1.968 177.994 176.000 0.044 0.000 0.919 36 Q CA 0.685 56.535 55.803 0.078 0.000 0.932 36 Q CB -0.397 28.375 28.738 0.056 0.000 1.058 36 Q HN 0.236 nan 8.270 nan 0.000 0.517 37 A N 1.730 124.603 122.820 0.089 0.000 1.969 37 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 37 A C 2.241 179.926 177.584 0.169 0.000 1.169 37 A CA 1.565 53.675 52.037 0.122 0.000 0.635 37 A CB -0.550 18.612 19.000 0.270 0.000 0.810 37 A HN 0.407 nan 8.150 nan 0.000 0.445 38 V N -2.721 117.291 119.914 0.163 0.000 3.174 38 V HA 0.040 4.160 4.120 -0.000 0.000 0.254 38 V C 2.042 178.165 176.094 0.048 0.000 1.120 38 V CA 0.905 63.291 62.300 0.144 0.000 1.114 38 V CB -0.738 31.164 31.823 0.131 0.000 0.756 38 V HN 0.427 nan 8.190 nan 0.000 0.467 39 I N 0.458 121.033 120.570 0.009 0.000 2.052 39 I HA -0.192 3.978 4.170 -0.000 0.000 0.235 39 I C 2.842 178.854 176.117 -0.176 0.000 1.046 39 I CA 2.059 63.319 61.300 -0.065 0.000 1.308 39 I CB -0.592 37.371 38.000 -0.062 0.000 1.031 39 I HN 0.194 nan 8.210 nan 0.000 0.395 40 K N 1.042 121.278 120.400 -0.273 0.000 2.127 40 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 40 K C 2.140 178.301 176.600 -0.732 0.000 1.047 40 K CA 1.767 57.661 56.287 -0.656 0.000 0.927 40 K CB -0.779 31.433 32.500 -0.480 0.000 0.716 40 K HN 0.452 nan 8.250 nan 0.000 0.450 41 A N 0.894 123.608 122.820 -0.176 0.000 1.865 41 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 41 A C 2.453 180.075 177.584 0.064 0.000 1.191 41 A CA 2.230 54.300 52.037 0.054 0.000 0.623 41 A CB -0.970 18.146 19.000 0.192 0.000 0.826 41 A HN 0.425 nan 8.150 nan 0.000 0.444 42 G N -1.980 106.829 108.800 0.016 0.000 2.939 42 G HA2 0.130 4.090 3.960 -0.000 0.000 0.210 42 G HA3 0.130 4.090 3.960 -0.000 0.000 0.210 42 G C 1.430 176.369 174.900 0.065 0.000 1.160 42 G CA 0.928 46.065 45.100 0.060 0.000 0.770 42 G HN 0.488 nan 8.290 nan 0.000 0.543 43 Q N 0.326 120.117 119.800 -0.015 0.000 2.083 43 Q HA 0.021 4.361 4.340 -0.000 0.000 0.198 43 Q C 1.852 177.965 176.000 0.189 0.000 0.969 43 Q CA 1.295 57.099 55.803 0.001 0.000 0.838 43 Q CB -0.460 28.170 28.738 -0.180 0.000 0.900 43 Q HN 0.690 nan 8.270 nan 0.000 0.436 44 Y N -0.904 119.450 120.300 0.090 0.000 2.457 44 Y HA 0.072 4.622 4.550 -0.000 0.000 0.292 44 Y C 2.120 178.064 175.900 0.074 0.000 1.125 44 Y CA -0.106 58.033 58.100 0.065 0.000 1.254 44 Y CB 0.053 38.536 38.460 0.038 0.000 1.012 44 Y HN 0.271 nan 8.280 nan 0.000 0.555 45 A N 0.130 123.099 122.820 0.250 0.000 1.873 45 A HA -0.248 4.072 4.320 -0.000 0.000 0.215 45 A C 1.907 179.591 177.584 0.166 0.000 1.186 45 A CA 1.435 53.580 52.037 0.181 0.000 0.616 45 A CB -1.198 17.897 19.000 0.158 0.000 0.823 45 A HN 0.575 nan 8.150 nan 0.000 0.442 46 Y N 0.394 120.740 120.300 0.077 0.000 2.200 46 Y HA -0.183 4.367 4.550 -0.000 0.000 0.290 46 Y C 2.525 178.461 175.900 0.060 0.000 1.137 46 Y CA 2.119 60.254 58.100 0.059 0.000 1.163 46 Y CB -0.341 38.145 38.460 0.043 0.000 0.988 46 Y HN 0.295 nan 8.280 nan 0.000 0.518 47 R N 0.360 120.933 120.500 0.121 0.000 2.091 47 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 47 R C 0.068 176.343 176.300 -0.042 0.000 1.136 47 R CA 1.839 57.963 56.100 0.040 0.000 0.959 47 R CB -0.413 29.973 30.300 0.144 0.000 0.856 47 R HN 0.308 nan 8.270 nan 0.000 0.437 48 D N 0.438 120.841 120.400 0.005 0.000 3.057 48 D HA 0.091 4.731 4.640 -0.000 0.000 0.246 48 D C 0.347 176.638 176.300 -0.014 0.000 1.238 48 D CA 0.194 54.185 54.000 -0.014 0.000 0.949 48 D CB 0.566 41.376 40.800 0.018 0.000 1.086 48 D HN 0.277 nan 8.370 nan 0.000 0.487 49 R N -0.338 120.105 120.500 -0.094 0.000 2.637 49 R HA 0.135 4.475 4.340 -0.000 0.000 0.262 49 R C 1.559 177.780 176.300 -0.131 0.000 0.959 49 R CA -0.352 55.702 56.100 -0.077 0.000 1.061 49 R CB 0.872 31.121 30.300 -0.085 0.000 1.610 49 R HN -0.098 nan 8.270 nan 0.000 0.548 50 R N 0.618 120.989 120.500 -0.215 0.000 2.072 50 R HA 0.138 4.478 4.340 -0.000 0.000 0.214 50 R C 1.777 178.007 176.300 -0.117 0.000 1.168 50 R CA 0.948 56.946 56.100 -0.170 0.000 1.020 50 R CB -0.325 29.829 30.300 -0.243 0.000 0.914 50 R HN -0.002 nan 8.270 nan 0.000 0.449 51 Q N 0.895 120.622 119.800 -0.122 0.000 2.226 51 Q HA -0.036 4.304 4.340 -0.000 0.000 0.204 51 Q C 2.034 177.954 176.000 -0.134 0.000 0.975 51 Q CA 1.310 57.045 55.803 -0.112 0.000 0.866 51 Q CB -0.250 28.430 28.738 -0.096 0.000 0.915 51 Q HN 0.197 nan 8.270 nan 0.000 0.440 52 R N 0.744 121.180 120.500 -0.107 0.000 2.070 52 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 52 R C 1.360 177.606 176.300 -0.090 0.000 1.138 52 R CA 1.489 57.531 56.100 -0.096 0.000 0.936 52 R CB 0.006 30.334 30.300 0.045 0.000 0.839 52 R HN 0.054 nan 8.270 nan 0.000 0.429 53 K N -0.057 120.348 120.400 0.007 0.000 2.574 53 K HA -0.072 4.248 4.320 -0.000 0.000 0.193 53 K C 1.937 178.486 176.600 -0.085 0.000 1.035 53 K CA 0.688 57.007 56.287 0.054 0.000 0.982 53 K CB 0.130 32.650 32.500 0.033 0.000 0.795 53 K HN 0.245 nan 8.250 nan 0.000 0.491 54 R N 0.359 120.763 120.500 -0.160 0.000 2.090 54 R HA -0.076 4.264 4.340 -0.000 0.000 0.219 54 R C 2.222 178.348 176.300 -0.291 0.000 1.100 54 R CA 1.002 56.984 56.100 -0.196 0.000 0.991 54 R CB 0.046 30.250 30.300 -0.160 0.000 0.893 54 R HN 0.306 nan 8.270 nan 0.000 0.443 55 Q N -0.322 119.245 119.800 -0.388 0.000 2.424 55 Q HA 0.027 4.367 4.340 -0.000 0.000 0.204 55 Q C 0.949 176.571 176.000 -0.629 0.000 0.933 55 Q CA 0.956 56.469 55.803 -0.484 0.000 0.929 55 Q CB 0.188 28.615 28.738 -0.519 0.000 1.037 55 Q HN 0.277 nan 8.270 nan 0.000 0.511 56 F N 0.215 119.982 119.950 -0.304 0.000 2.505 56 F HA 0.271 4.798 4.527 0.000 0.000 0.289 56 F C 2.566 177.690 175.800 -1.127 0.000 1.101 56 F CA -0.080 57.666 58.000 -0.423 0.000 1.446 56 F CB 0.205 39.086 39.000 -0.198 0.000 1.123 56 F HN -0.042 nan 8.300 nan 0.000 0.564 57 R N 0.762 120.645 120.500 -1.029 0.000 2.075 57 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 57 R C 1.927 177.840 176.300 -0.646 0.000 1.126 57 R CA 1.581 56.911 56.100 -1.282 0.000 0.963 57 R CB -0.169 29.735 30.300 -0.661 0.000 0.858 57 R HN 0.345 nan 8.270 nan 0.000 0.435 58 Q N 0.083 119.638 119.800 -0.407 0.000 2.230 58 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 58 Q C 1.917 177.802 176.000 -0.192 0.000 0.963 58 Q CA 0.810 56.467 55.803 -0.244 0.000 0.866 58 Q CB -0.023 28.601 28.738 -0.190 0.000 0.931 58 Q HN 0.216 nan 8.270 nan 0.000 0.452 59 L N -0.297 120.788 121.223 -0.230 0.000 2.376 59 L HA -0.063 4.277 4.340 -0.000 0.000 0.219 59 L C 1.210 178.133 176.870 0.089 0.000 1.133 59 L CA 1.235 56.029 54.840 -0.076 0.000 0.816 59 L CB -0.191 41.833 42.059 -0.058 0.000 0.933 59 L HN 0.252 nan 8.230 nan 0.000 0.449 60 W N -0.289 121.051 121.300 0.067 0.000 2.480 60 W HA 0.098 4.758 4.660 0.000 0.000 0.299 60 W C 2.427 178.983 176.519 0.062 0.000 1.187 60 W CA 0.379 57.777 57.345 0.087 0.000 1.347 60 W CB -0.985 28.543 29.460 0.114 0.000 1.121 60 W HN 0.058 nan 8.180 nan 0.000 0.533 61 I N 1.008 121.679 120.570 0.167 0.000 2.151 61 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 61 I C 2.583 178.636 176.117 -0.106 0.000 1.080 61 I CA 1.754 63.023 61.300 -0.052 0.000 1.339 61 I CB -1.213 36.644 38.000 -0.240 0.000 1.039 61 I HN -0.138 nan 8.210 nan 0.000 0.409 62 A N 1.852 124.636 122.820 -0.060 0.000 1.954 62 A HA -0.319 4.001 4.320 -0.000 0.000 0.222 62 A C 2.257 179.852 177.584 0.020 0.000 1.199 62 A CA 3.031 55.051 52.037 -0.028 0.000 0.657 62 A CB -0.689 18.301 19.000 -0.017 0.000 0.823 62 A HN 0.647 nan 8.150 nan 0.000 0.463 63 R N -1.100 119.448 120.500 0.080 0.000 2.254 63 R HA 0.395 4.735 4.340 -0.000 0.000 0.193 63 R C 1.602 177.960 176.300 0.096 0.000 0.929 63 R CA 0.963 57.111 56.100 0.080 0.000 1.038 63 R CB -0.675 29.684 30.300 0.098 0.000 1.009 63 R HN 0.419 nan 8.270 nan 0.000 0.512 64 I N 1.551 122.221 120.570 0.167 0.000 2.315 64 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 64 I C 2.305 178.536 176.117 0.189 0.000 1.117 64 I CA 1.528 62.969 61.300 0.235 0.000 1.404 64 I CB -0.493 37.753 38.000 0.411 0.000 1.071 64 I HN 0.422 nan 8.210 nan 0.000 0.419 65 N N 1.244 120.055 118.700 0.185 0.000 2.223 65 N HA -0.158 4.582 4.740 -0.000 0.000 0.185 65 N C 1.776 177.323 175.510 0.062 0.000 1.016 65 N CA 1.156 54.299 53.050 0.155 0.000 0.863 65 N CB 0.109 38.627 38.487 0.052 0.000 0.983 65 N HN 0.337 nan 8.380 nan 0.000 0.429 66 A N -0.287 122.559 122.820 0.043 0.000 2.208 66 A HA 0.315 4.635 4.320 -0.000 0.000 0.209 66 A C 1.792 179.383 177.584 0.013 0.000 1.161 66 A CA 0.853 52.902 52.037 0.019 0.000 0.782 66 A CB -0.056 18.949 19.000 0.008 0.000 0.816 66 A HN 0.437 nan 8.150 nan 0.000 0.477 67 A N -1.201 121.640 122.820 0.034 0.000 2.167 67 A HA 0.588 4.908 4.320 -0.000 0.000 0.208 67 A C 2.018 179.717 177.584 0.192 0.000 1.198 67 A CA 0.948 53.027 52.037 0.071 0.000 0.863 67 A CB -0.289 18.727 19.000 0.027 0.000 0.904 67 A HN 0.792 nan 8.150 nan 0.000 0.484 68 A N -0.206 122.619 122.820 0.009 0.000 2.169 68 A HA 0.111 4.431 4.320 -0.000 0.000 0.212 68 A C 1.907 179.417 177.584 -0.123 0.000 1.153 68 A CA 0.429 52.325 52.037 -0.235 0.000 0.756 68 A CB -0.286 18.272 19.000 -0.737 0.000 0.813 68 A HN 0.406 nan 8.150 nan 0.000 0.471 69 R N -0.434 120.044 120.500 -0.037 0.000 2.297 69 R HA 0.053 4.393 4.340 -0.000 0.000 0.197 69 R C 1.374 177.676 176.300 0.004 0.000 0.943 69 R CA 0.434 56.527 56.100 -0.012 0.000 1.038 69 R CB 0.037 30.340 30.300 0.004 0.000 0.957 69 R HN 0.625 nan 8.270 nan 0.000 0.484 70 Q N -0.267 119.548 119.800 0.025 0.000 2.424 70 Q HA 0.009 4.349 4.340 -0.000 0.000 0.204 70 Q C 0.486 176.509 176.000 0.039 0.000 0.933 70 Q CA 0.807 56.633 55.803 0.039 0.000 0.929 70 Q CB 0.331 29.112 28.738 0.072 0.000 1.037 70 Q HN 0.374 nan 8.270 nan 0.000 0.511 71 N N -0.667 118.044 118.700 0.017 0.000 2.220 71 N HA 0.126 4.866 4.740 -0.000 0.000 0.195 71 N C 0.297 175.799 175.510 -0.014 0.000 1.123 71 N CA 0.560 53.605 53.050 -0.009 0.000 0.874 71 N CB 1.493 39.943 38.487 -0.063 0.000 0.995 71 N HN 0.207 nan 8.380 nan 0.000 0.498 72 G N 1.131 109.924 108.800 -0.012 0.000 2.270 72 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.224 72 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.224 72 G C -0.473 174.428 174.900 0.003 0.000 1.079 72 G CA -0.294 44.805 45.100 -0.002 0.000 0.807 72 G HN 0.323 nan 8.290 nan 0.000 0.492 73 I N 1.190 121.757 120.570 -0.006 0.000 2.571 73 I HA 0.583 4.753 4.170 -0.000 0.000 0.289 73 I C 0.621 176.752 176.117 0.024 0.000 1.115 73 I CA -0.366 60.950 61.300 0.027 0.000 1.045 73 I CB 1.722 39.767 38.000 0.076 0.000 1.238 73 I HN 0.400 nan 8.210 nan 0.000 0.424 74 S N 5.351 121.092 115.700 0.068 0.000 2.600 74 S HA 0.090 4.560 4.470 -0.000 0.000 0.265 74 S C 0.835 175.550 174.600 0.192 0.000 1.325 74 S CA -0.085 58.181 58.200 0.110 0.000 1.002 74 S CB 0.694 63.949 63.200 0.091 0.000 0.921 74 S HN 0.713 nan 8.310 nan 0.000 0.554 75 Y N 1.514 121.877 120.300 0.105 0.000 2.242 75 Y HA -0.085 4.466 4.550 0.000 0.000 0.291 75 Y C 2.647 178.653 175.900 0.177 0.000 1.137 75 Y CA 2.029 60.234 58.100 0.175 0.000 1.181 75 Y CB -0.622 37.918 38.460 0.133 0.000 0.989 75 Y HN 0.745 nan 8.280 nan 0.000 0.527 76 S N -0.142 115.707 115.700 0.250 0.000 2.383 76 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 76 S C 1.647 176.280 174.600 0.056 0.000 1.030 76 S CA 1.545 59.838 58.200 0.154 0.000 1.002 76 S CB -0.129 63.142 63.200 0.118 0.000 0.829 76 S HN 0.346 nan 8.310 nan 0.000 0.467 77 K N -0.312 120.115 120.400 0.045 0.000 2.380 77 K HA 0.297 4.617 4.320 -0.000 0.000 0.198 77 K C 1.323 177.895 176.600 -0.047 0.000 1.070 77 K CA -0.085 56.201 56.287 -0.001 0.000 1.040 77 K CB -0.140 32.371 32.500 0.017 0.000 0.903 77 K HN 0.419 nan 8.250 nan 0.000 0.549 78 F N 1.401 121.255 119.950 -0.161 0.000 2.206 78 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 78 F C 1.936 177.564 175.800 -0.286 0.000 1.090 78 F CA 0.877 58.746 58.000 -0.218 0.000 1.323 78 F CB 0.106 38.958 39.000 -0.247 0.000 1.028 78 F HN -0.115 nan 8.300 nan 0.000 0.492 79 I N 0.668 120.889 120.570 -0.581 0.000 2.500 79 I HA -0.160 4.010 4.170 -0.000 0.000 0.252 79 I C 1.821 177.732 176.117 -0.343 0.000 1.142 79 I CA 1.317 62.286 61.300 -0.551 0.000 1.451 79 I CB -0.741 37.017 38.000 -0.404 0.000 1.093 79 I HN 0.233 nan 8.210 nan 0.000 0.430 80 N N -0.103 118.459 118.700 -0.231 0.000 2.322 80 N HA 0.026 4.766 4.740 -0.000 0.000 0.194 80 N C 1.449 176.875 175.510 -0.141 0.000 1.126 80 N CA 0.601 53.571 53.050 -0.134 0.000 0.845 80 N CB 0.153 38.598 38.487 -0.070 0.000 0.976 80 N HN 0.457 nan 8.380 nan 0.000 0.475 81 G N -0.189 108.483 108.800 -0.212 0.000 3.126 81 G HA2 0.160 4.120 3.960 -0.000 0.000 0.224 81 G HA3 0.160 4.120 3.960 -0.000 0.000 0.224 81 G C 1.079 175.855 174.900 -0.207 0.000 1.142 81 G CA -0.048 44.939 45.100 -0.188 0.000 0.759 81 G HN 0.222 nan 8.290 nan 0.000 0.550 82 L N -1.040 120.034 121.223 -0.247 0.000 2.858 82 L HA 0.387 4.727 4.340 -0.000 0.000 0.251 82 L C 1.827 178.613 176.870 -0.140 0.000 1.149 82 L CA 0.193 54.905 54.840 -0.212 0.000 0.955 82 L CB 0.641 42.530 42.059 -0.284 0.000 1.289 82 L HN 0.011 nan 8.230 nan 0.000 0.542 83 K N -0.348 119.979 120.400 -0.122 0.000 2.450 83 K HA 0.189 4.509 4.320 -0.000 0.000 0.206 83 K C 1.105 177.665 176.600 -0.067 0.000 1.148 83 K CA -0.015 56.224 56.287 -0.080 0.000 1.014 83 K CB 0.770 33.231 32.500 -0.065 0.000 0.966 83 K HN 0.013 nan 8.250 nan 0.000 0.566 84 K N 0.302 120.655 120.400 -0.079 0.000 2.372 84 K HA 0.237 4.557 4.320 -0.000 0.000 0.200 84 K C 0.441 177.005 176.600 -0.061 0.000 1.022 84 K CA 0.031 56.281 56.287 -0.061 0.000 1.125 84 K CB 1.260 33.725 32.500 -0.057 0.000 0.855 84 K HN -0.000 nan 8.250 nan 0.000 0.524 85 A N 0.594 123.371 122.820 -0.073 0.000 2.543 85 A HA 0.311 4.631 4.320 -0.000 0.000 0.279 85 A C -0.541 177.007 177.584 -0.060 0.000 0.917 85 A CA -0.400 51.598 52.037 -0.065 0.000 1.036 85 A CB 0.330 19.285 19.000 -0.076 0.000 1.227 85 A HN 0.060 nan 8.150 nan 0.000 0.503 86 S N -1.793 113.874 115.700 -0.054 0.000 3.327 86 S HA -0.140 4.330 4.470 -0.000 0.000 0.844 86 S C -0.082 174.489 174.600 -0.048 0.000 1.110 86 S CA 0.007 58.181 58.200 -0.043 0.000 1.105 86 S CB -0.648 62.533 63.200 -0.032 0.000 0.752 86 S HN 1.643 nan 8.310 nan 0.000 0.279 87 V N 1.951 121.843 119.914 -0.036 0.000 2.529 87 V HA 0.448 4.568 4.120 -0.000 0.000 0.292 87 V C 0.750 176.826 176.094 -0.030 0.000 1.028 87 V CA 1.631 63.912 62.300 -0.032 0.000 1.074 87 V CB 1.179 32.991 31.823 -0.018 0.000 0.958 87 V HN 0.944 nan 8.190 nan 0.000 0.481 88 E N 4.148 124.328 120.200 -0.034 0.000 3.279 88 E HA 0.104 4.454 4.350 -0.000 0.000 0.132 88 E C 0.899 177.483 176.600 -0.027 0.000 0.907 88 E CA 0.361 56.745 56.400 -0.026 0.000 1.491 88 E CB -0.203 29.481 29.700 -0.027 0.000 1.021 88 E HN 0.712 nan 8.360 nan 0.000 0.390 89 I N -1.613 118.940 120.570 -0.028 0.000 2.423 89 I HA -0.111 4.059 4.170 -0.000 0.000 0.254 89 I C -0.061 176.056 176.117 0.000 0.000 1.151 89 I CA 1.162 62.446 61.300 -0.027 0.000 1.421 89 I CB -0.219 37.773 38.000 -0.013 0.000 1.079 89 I HN 0.002 nan 8.210 nan 0.000 0.431 90 D N 1.168 121.568 120.400 0.001 0.000 2.907 90 D HA -0.168 4.472 4.640 -0.000 0.000 0.226 90 D C 0.386 176.680 176.300 -0.010 0.000 1.141 90 D CA 0.816 54.816 54.000 -0.000 0.000 0.779 90 D CB -0.693 40.115 40.800 0.013 0.000 1.095 90 D HN 0.524 nan 8.370 nan 0.000 0.430 91 R N -0.708 119.792 120.500 0.001 0.000 3.910 91 R HA -0.251 4.089 4.340 -0.000 0.000 0.415 91 R C 1.310 177.637 176.300 0.045 0.000 0.241 91 R CA 1.521 57.626 56.100 0.009 0.000 1.327 91 R CB -1.475 28.799 30.300 -0.043 0.000 1.012 91 R HN 0.442 nan 8.270 nan 0.000 0.557 92 K N -0.652 119.750 120.400 0.002 0.000 2.603 92 K HA 0.363 4.683 4.320 -0.000 0.000 0.216 92 K C 1.583 178.048 176.600 -0.224 0.000 1.562 92 K CA 0.412 56.767 56.287 0.113 0.000 1.012 92 K CB 0.697 33.444 32.500 0.411 0.000 1.280 92 K HN 0.374 nan 8.250 nan 0.000 0.620 93 I N 1.174 121.357 120.570 -0.645 0.000 3.645 93 I HA 0.002 4.172 4.170 -0.000 0.000 0.300 93 I C 0.277 176.135 176.117 -0.432 0.000 1.260 93 I CA 0.412 61.147 61.300 -0.943 0.000 1.365 93 I CB 0.591 37.762 38.000 -1.381 0.000 1.077 93 I HN -0.006 nan 8.210 nan 0.000 0.439 94 L N 0.502 121.580 121.223 -0.241 0.000 2.693 94 L HA 0.355 4.695 4.340 -0.000 0.000 0.235 94 L C 1.842 178.694 176.870 -0.030 0.000 1.127 94 L CA 0.469 55.237 54.840 -0.120 0.000 0.914 94 L CB -0.901 41.105 42.059 -0.089 0.000 1.193 94 L HN 0.152 nan 8.230 nan 0.000 0.502 95 A N 0.240 123.054 122.820 -0.009 0.000 2.387 95 A HA 0.130 4.450 4.320 -0.000 0.000 0.234 95 A C 0.092 177.782 177.584 0.176 0.000 1.253 95 A CA -0.152 51.945 52.037 0.100 0.000 0.894 95 A CB -0.634 18.439 19.000 0.121 0.000 0.963 95 A HN 0.415 nan 8.150 nan 0.000 0.508 96 D N -0.243 120.223 120.400 0.110 0.000 2.473 96 D HA 0.431 5.071 4.640 -0.000 0.000 0.226 96 D C -0.048 176.340 176.300 0.146 0.000 1.089 96 D CA -0.480 53.601 54.000 0.134 0.000 0.883 96 D CB 0.305 41.169 40.800 0.106 0.000 1.029 96 D HN 0.335 nan 8.370 nan 0.000 0.517 97 I N -2.015 118.605 120.570 0.083 0.000 3.578 97 I HA 0.473 4.643 4.170 -0.000 0.000 0.321 97 I C 1.287 177.242 176.117 -0.271 0.000 1.510 97 I CA -0.825 60.529 61.300 0.089 0.000 1.002 97 I CB 0.689 38.805 38.000 0.194 0.000 1.427 97 I HN 0.284 nan 8.210 nan 0.000 0.575 98 A N 1.903 124.265 122.820 -0.763 0.000 1.917 98 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 98 A C 2.003 179.166 177.584 -0.702 0.000 1.182 98 A CA 2.673 53.943 52.037 -1.279 0.000 0.633 98 A CB -0.436 17.965 19.000 -0.997 0.000 0.819 98 A HN 0.912 nan 8.150 nan 0.000 0.448 99 V N -6.031 113.468 119.914 -0.693 0.000 3.346 99 V HA 0.440 4.560 4.120 -0.000 0.000 0.309 99 V C 1.025 176.777 176.094 -0.570 0.000 1.457 99 V CA 0.022 61.959 62.300 -0.605 0.000 1.069 99 V CB -0.906 30.561 31.823 -0.593 0.000 0.944 99 V HN 0.358 nan 8.190 nan 0.000 0.449 100 F N 0.672 120.570 119.950 -0.088 0.000 2.678 100 F HA 0.545 5.072 4.527 -0.000 0.000 0.305 100 F C 0.743 176.532 175.800 -0.019 0.000 1.090 100 F CA -0.130 57.841 58.000 -0.047 0.000 1.272 100 F CB 0.878 39.849 39.000 -0.049 0.000 1.060 100 F HN 0.215 nan 8.300 nan 0.000 0.576 101 D N 0.137 120.603 120.400 0.109 0.000 2.266 101 D HA 0.062 4.702 4.640 -0.000 0.000 0.218 101 D C 0.179 176.540 176.300 0.103 0.000 1.311 101 D CA 0.053 54.111 54.000 0.097 0.000 0.918 101 D CB 0.880 41.748 40.800 0.113 0.000 1.530 101 D HN -0.116 nan 8.370 nan 0.000 0.514 102 K N 0.508 120.942 120.400 0.057 0.000 2.280 102 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 102 K C 1.884 178.585 176.600 0.168 0.000 1.047 102 K CA 1.487 57.825 56.287 0.084 0.000 0.942 102 K CB 0.088 32.604 32.500 0.028 0.000 0.739 102 K HN 0.409 nan 8.250 nan 0.000 0.457 103 V N -4.497 115.491 119.914 0.123 0.000 3.523 103 V HA 0.358 4.478 4.120 -0.000 0.000 0.255 103 V C 1.782 177.931 176.094 0.092 0.000 1.226 103 V CA 0.552 62.909 62.300 0.095 0.000 1.092 103 V CB 0.217 32.075 31.823 0.059 0.000 0.817 103 V HN 0.054 nan 8.190 nan 0.000 0.458 104 A N 0.035 122.923 122.820 0.113 0.000 2.067 104 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 104 A C 1.903 179.570 177.584 0.137 0.000 1.156 104 A CA 1.458 53.556 52.037 0.102 0.000 0.683 104 A CB -0.647 18.414 19.000 0.101 0.000 0.808 104 A HN 0.612 nan 8.150 nan 0.000 0.455 105 F N 1.170 121.145 119.950 0.042 0.000 2.206 105 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 105 F C 2.195 178.030 175.800 0.057 0.000 1.090 105 F CA 2.041 60.073 58.000 0.053 0.000 1.323 105 F CB -0.445 38.567 39.000 0.020 0.000 1.028 105 F HN 0.168 nan 8.300 nan 0.000 0.492 106 T N 0.090 114.630 114.554 -0.022 0.000 2.985 106 T HA 0.061 4.411 4.350 -0.000 0.000 0.266 106 T C 2.019 176.663 174.700 -0.093 0.000 1.076 106 T CA 0.911 62.948 62.100 -0.105 0.000 1.135 106 T CB -0.429 68.447 68.868 0.013 0.000 0.890 106 T HN 0.287 nan 8.240 nan 0.000 0.480 107 A N 0.744 123.538 122.820 -0.044 0.000 2.208 107 A HA 0.296 4.616 4.320 -0.000 0.000 0.209 107 A C 2.046 179.604 177.584 -0.043 0.000 1.161 107 A CA 0.404 52.424 52.037 -0.029 0.000 0.782 107 A CB -0.551 18.448 19.000 -0.000 0.000 0.816 107 A HN 0.457 nan 8.150 nan 0.000 0.477 108 L N -1.057 120.124 121.223 -0.069 0.000 2.162 108 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 108 L C 2.255 179.098 176.870 -0.046 0.000 1.086 108 L CA 0.595 55.401 54.840 -0.057 0.000 0.778 108 L CB -0.381 41.681 42.059 0.005 0.000 0.928 108 L HN 0.215 nan 8.230 nan 0.000 0.446 109 V N -0.637 119.245 119.914 -0.054 0.000 2.548 109 V HA -0.148 3.972 4.120 -0.000 0.000 0.249 109 V C 1.762 177.844 176.094 -0.019 0.000 1.055 109 V CA 1.285 63.591 62.300 0.011 0.000 1.065 109 V CB -0.327 31.442 31.823 -0.090 0.000 0.681 109 V HN 0.368 nan 8.190 nan 0.000 0.462 110 E N -0.259 119.916 120.200 -0.041 0.000 2.419 110 E HA 0.039 4.389 4.350 -0.000 0.000 0.190 110 E C 1.637 178.211 176.600 -0.043 0.000 1.040 110 E CA 0.051 56.430 56.400 -0.035 0.000 0.900 110 E CB 0.413 30.096 29.700 -0.028 0.000 1.054 110 E HN 0.592 nan 8.360 nan 0.000 0.462 111 K N 0.220 120.582 120.400 -0.063 0.000 2.334 111 K HA 0.167 4.487 4.320 -0.000 0.000 0.195 111 K C 1.367 177.907 176.600 -0.100 0.000 1.045 111 K CA 0.666 56.906 56.287 -0.079 0.000 1.004 111 K CB 0.385 32.831 32.500 -0.090 0.000 0.837 111 K HN 0.003 nan 8.250 nan 0.000 0.510 112 A N 0.541 123.295 122.820 -0.109 0.000 2.423 112 A HA 0.220 4.540 4.320 -0.000 0.000 0.246 112 A C 0.810 178.357 177.584 -0.063 0.000 1.278 112 A CA -0.144 51.814 52.037 -0.131 0.000 0.903 112 A CB 0.171 19.050 19.000 -0.201 0.000 0.997 112 A HN 0.203 nan 8.150 nan 0.000 0.510 113 K N -1.252 119.123 120.400 -0.041 0.000 2.477 113 K HA 0.326 4.646 4.320 -0.000 0.000 0.208 113 K C 1.391 177.974 176.600 -0.028 0.000 1.117 113 K CA 0.629 56.901 56.287 -0.025 0.000 1.039 113 K CB 0.778 33.271 32.500 -0.013 0.000 0.937 113 K HN 0.255 nan 8.250 nan 0.000 0.570 114 A N 0.863 123.661 122.820 -0.036 0.000 2.081 114 A HA 0.200 4.520 4.320 -0.000 0.000 0.214 114 A C 2.094 179.656 177.584 -0.037 0.000 1.158 114 A CA 1.195 53.212 52.037 -0.033 0.000 0.724 114 A CB -0.134 18.845 19.000 -0.035 0.000 0.826 114 A HN 0.236 nan 8.150 nan 0.000 0.463 115 A N -0.171 122.620 122.820 -0.048 0.000 1.903 115 A HA 0.207 4.527 4.320 -0.000 0.000 0.213 115 A C 1.801 179.361 177.584 -0.040 0.000 1.185 115 A CA 0.999 53.005 52.037 -0.051 0.000 0.628 115 A CB -0.360 18.596 19.000 -0.072 0.000 0.830 115 A HN 0.404 nan 8.150 nan 0.000 0.446 116 L N -0.354 120.847 121.223 -0.037 0.000 2.591 116 L HA 0.250 4.590 4.340 -0.000 0.000 0.228 116 L C 1.382 178.241 176.870 -0.019 0.000 1.133 116 L CA -0.039 54.785 54.840 -0.026 0.000 0.880 116 L CB -0.544 41.500 42.059 -0.024 0.000 1.033 116 L HN 0.380 nan 8.230 nan 0.000 0.450 117 A N 0.000 122.808 122.820 -0.020 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 117 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486