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 1bqh_1_H DATA FIRST_RESID 1 DATA SEQUENCE KPQAPELRIF PKKMDAELGQ KVDLVcEVLG SVSQGCSWLF QNSSSKLPQP DATA SEQUENCE TFVVYMASSH NKITWDEKLN SSKLFSAMRD TNNKYVLTLN KFSKENEGYY DATA SEQUENCE FcSVISNSVM YFSSVVPVLQ KVSSA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.298 56.287 0.019 0.000 0.838 1 K CB 0.000 32.510 32.500 0.017 0.000 1.064 2 P HA 0.236 nan 4.420 nan 0.000 0.312 2 P C -0.282 177.027 177.300 0.015 0.000 1.307 2 P CA -0.589 62.520 63.100 0.017 0.000 0.738 2 P CB 0.528 32.239 31.700 0.019 0.000 1.422 3 Q N -1.125 118.676 119.800 0.002 0.000 2.479 3 Q HA 0.394 4.737 4.340 0.006 0.000 0.267 3 Q C -0.421 175.554 176.000 -0.042 0.000 1.071 3 Q CA 0.482 56.270 55.803 -0.025 0.000 0.935 3 Q CB 0.341 29.057 28.738 -0.036 0.000 1.295 3 Q HN 0.653 nan 8.270 nan 0.000 0.476 4 A N 2.883 125.627 122.820 -0.128 0.000 2.497 4 A HA 0.515 4.839 4.320 0.006 0.000 0.280 4 A C -2.436 174.894 177.584 -0.422 0.000 1.065 4 A CA -1.227 50.625 52.037 -0.308 0.000 0.781 4 A CB 0.779 19.691 19.000 -0.146 0.000 1.289 4 A HN 0.397 nan 8.150 nan 0.000 0.415 5 P HA 0.242 nan 4.420 nan 0.000 0.271 5 P C -0.374 176.715 177.300 -0.352 0.000 1.233 5 P CA 0.068 62.915 63.100 -0.422 0.000 0.795 5 P CB 0.544 31.988 31.700 -0.427 0.000 0.936 6 E N 0.485 120.565 120.200 -0.201 0.000 2.283 6 E HA 0.350 4.704 4.350 0.006 0.000 0.258 6 E C -1.517 175.035 176.600 -0.081 0.000 0.893 6 E CA -0.618 55.709 56.400 -0.121 0.000 0.798 6 E CB 0.458 30.111 29.700 -0.078 0.000 1.242 6 E HN 0.133 nan 8.360 nan 0.000 0.414 7 L N 4.135 125.323 121.223 -0.059 0.000 2.292 7 L HA 0.480 4.824 4.340 0.006 0.000 0.284 7 L C 0.004 176.880 176.870 0.009 0.000 1.065 7 L CA 0.014 54.829 54.840 -0.042 0.000 0.806 7 L CB 1.155 43.182 42.059 -0.054 0.000 1.175 7 L HN 0.451 nan 8.230 nan 0.000 0.431 8 R N 3.820 124.336 120.500 0.026 0.000 2.513 8 R HA 0.685 5.028 4.340 0.006 0.000 0.301 8 R C -1.097 175.277 176.300 0.123 0.000 0.968 8 R CA -0.858 55.285 56.100 0.072 0.000 0.872 8 R CB 1.833 32.168 30.300 0.058 0.000 1.177 8 R HN 0.441 nan 8.270 nan 0.000 0.444 9 I N 0.222 120.898 120.570 0.178 0.000 2.863 9 I HA 0.676 4.849 4.170 0.006 0.000 0.311 9 I C -0.583 175.740 176.117 0.345 0.000 1.026 9 I CA -1.342 60.120 61.300 0.270 0.000 1.077 9 I CB 0.938 39.117 38.000 0.299 0.000 1.262 9 I HN 0.474 nan 8.210 nan 0.000 0.461 10 F N 3.528 123.582 119.950 0.172 0.000 2.639 10 F HA 0.744 5.274 4.527 0.006 0.000 0.326 10 F C -3.059 172.802 175.800 0.100 0.000 1.150 10 F CA -1.810 56.261 58.000 0.117 0.000 1.057 10 F CB 1.704 40.757 39.000 0.089 0.000 1.300 10 F HN 0.372 nan 8.300 nan 0.000 0.486 11 P HA 0.375 nan 4.420 nan 0.000 0.279 11 P C -0.344 176.961 177.300 0.007 0.000 1.276 11 P CA -0.328 62.547 63.100 -0.375 0.000 0.801 11 P CB 1.147 32.565 31.700 -0.470 0.000 1.127 12 K N -0.643 119.822 120.400 0.108 0.000 2.296 12 K HA 0.093 4.417 4.320 0.006 0.000 0.200 12 K C 0.590 177.248 176.600 0.097 0.000 1.048 12 K CA 1.382 57.746 56.287 0.128 0.000 0.966 12 K CB 0.053 32.634 32.500 0.135 0.000 0.754 12 K HN 0.346 nan 8.250 nan 0.000 0.466 13 K N -0.799 119.632 120.400 0.052 0.000 2.536 13 K HA 0.480 4.803 4.320 0.006 0.000 0.269 13 K C -1.320 175.276 176.600 -0.007 0.000 0.965 13 K CA -0.957 55.355 56.287 0.041 0.000 0.860 13 K CB 2.072 34.605 32.500 0.055 0.000 1.423 13 K HN -0.167 nan 8.250 nan 0.000 0.438 14 M N 1.267 120.865 119.600 -0.003 0.000 2.918 14 M HA 0.220 4.703 4.480 0.006 0.000 0.272 14 M C -2.559 173.759 176.300 0.031 0.000 1.082 14 M CA -0.392 54.897 55.300 -0.018 0.000 0.799 14 M CB 1.852 34.401 32.600 -0.085 0.000 1.659 14 M HN 0.678 nan 8.290 nan 0.000 0.533 15 D N 1.049 121.491 120.400 0.069 0.000 2.722 15 D HA 0.807 5.451 4.640 0.006 0.000 0.231 15 D C -1.647 174.738 176.300 0.142 0.000 1.218 15 D CA -0.427 53.673 54.000 0.168 0.000 0.753 15 D CB 1.003 41.863 40.800 0.101 0.000 1.471 15 D HN 0.912 nan 8.370 nan 0.000 0.455 16 A N 0.551 123.472 122.820 0.169 0.000 2.557 16 A HA 0.692 5.016 4.320 0.006 0.000 0.292 16 A C -1.398 176.059 177.584 -0.212 0.000 1.139 16 A CA -1.093 50.955 52.037 0.017 0.000 0.665 16 A CB 0.631 19.703 19.000 0.120 0.000 1.285 16 A HN 0.550 nan 8.150 nan 0.000 0.433 17 E N 0.828 120.942 120.200 -0.144 0.000 2.414 17 E HA 0.324 4.678 4.350 0.006 0.000 0.263 17 E C -0.614 175.830 176.600 -0.260 0.000 1.000 17 E CA 0.040 56.336 56.400 -0.173 0.000 0.914 17 E CB 0.136 29.780 29.700 -0.092 0.000 0.948 17 E HN 0.419 nan 8.360 nan 0.000 0.444 18 L N 3.333 124.378 121.223 -0.297 0.000 2.745 18 L HA 0.074 4.418 4.340 0.006 0.000 0.273 18 L C 1.089 177.871 176.870 -0.148 0.000 1.156 18 L CA 0.883 55.544 54.840 -0.298 0.000 0.982 18 L CB -0.667 41.264 42.059 -0.214 0.000 1.295 18 L HN 1.006 nan 8.230 nan 0.000 0.483 19 G N 2.465 111.215 108.800 -0.084 0.000 2.155 19 G HA2 -0.149 3.815 3.960 0.006 0.000 0.130 19 G HA3 -0.149 3.815 3.960 0.006 0.000 0.130 19 G C -0.285 174.617 174.900 0.002 0.000 1.027 19 G CA -0.247 44.837 45.100 -0.026 0.000 0.705 19 G HN 0.579 nan 8.290 nan 0.000 0.496 20 Q N 0.475 120.304 119.800 0.048 0.000 2.248 20 Q HA 0.565 4.909 4.340 0.006 0.000 0.263 20 Q C -0.410 175.605 176.000 0.025 0.000 1.007 20 Q CA -0.900 54.923 55.803 0.034 0.000 0.877 20 Q CB 1.222 29.980 28.738 0.033 0.000 1.315 20 Q HN 0.147 nan 8.270 nan 0.000 0.454 21 K N 2.804 123.197 120.400 -0.013 0.000 2.278 21 K HA 0.204 4.527 4.320 0.006 0.000 0.289 21 K C -1.280 175.278 176.600 -0.069 0.000 1.080 21 K CA -0.232 56.029 56.287 -0.043 0.000 0.934 21 K CB 0.344 32.820 32.500 -0.039 0.000 1.093 21 K HN 0.437 nan 8.250 nan 0.000 0.459 22 V N 6.129 125.972 119.914 -0.118 0.000 2.364 22 V HA 0.099 4.223 4.120 0.006 0.000 0.272 22 V C -0.180 175.781 176.094 -0.222 0.000 1.036 22 V CA -0.635 61.553 62.300 -0.188 0.000 0.880 22 V CB 1.098 32.737 31.823 -0.306 0.000 0.991 22 V HN 0.793 nan 8.190 nan 0.000 0.460 23 D N 6.118 126.402 120.400 -0.193 0.000 2.308 23 D HA 0.517 5.161 4.640 0.006 0.000 0.242 23 D C -0.804 175.363 176.300 -0.221 0.000 1.059 23 D CA -0.492 53.396 54.000 -0.186 0.000 0.830 23 D CB 2.596 43.339 40.800 -0.096 0.000 1.161 23 D HN 0.287 nan 8.370 nan 0.000 0.494 24 L N 1.421 122.468 121.223 -0.295 0.000 2.325 24 L HA 0.414 4.758 4.340 0.006 0.000 0.281 24 L C 0.154 177.014 176.870 -0.016 0.000 1.004 24 L CA -1.297 53.398 54.840 -0.242 0.000 0.823 24 L CB 1.972 43.753 42.059 -0.463 0.000 1.236 24 L HN 0.347 nan 8.230 nan 0.000 0.415 25 V N 0.142 120.205 119.914 0.248 0.000 2.547 25 V HA 0.617 4.741 4.120 0.006 0.000 0.299 25 V C -0.503 175.917 176.094 0.544 0.000 1.040 25 V CA -0.689 61.862 62.300 0.419 0.000 0.913 25 V CB 1.669 33.677 31.823 0.309 0.000 0.992 25 V HN 0.924 nan 8.190 nan 0.000 0.449 26 c N 4.758 123.658 118.600 0.499 0.000 2.340 26 c HA 0.619 5.193 4.570 0.006 0.000 0.323 26 c C -0.245 173.946 174.090 0.169 0.000 1.260 26 c CA -0.268 56.181 56.329 0.199 0.000 1.464 26 c CB 0.232 42.582 42.510 -0.268 0.000 2.156 26 c HN 1.162 nan 8.230 nan 0.000 0.476 27 E N 4.648 124.916 120.200 0.113 0.000 2.109 27 E HA 0.544 4.898 4.350 0.006 0.000 0.278 27 E C -1.090 175.534 176.600 0.040 0.000 0.954 27 E CA -0.336 56.114 56.400 0.085 0.000 0.779 27 E CB 1.198 30.933 29.700 0.057 0.000 1.093 27 E HN 0.653 nan 8.360 nan 0.000 0.401 28 V N 6.412 126.359 119.914 0.057 0.000 2.407 28 V HA 0.281 4.405 4.120 0.006 0.000 0.278 28 V C 0.121 176.209 176.094 -0.010 0.000 1.037 28 V CA -0.622 61.677 62.300 -0.000 0.000 0.900 28 V CB 1.005 32.832 31.823 0.007 0.000 0.983 28 V HN 0.659 nan 8.190 nan 0.000 0.459 29 L N 4.810 126.007 121.223 -0.043 0.000 2.296 29 L HA 0.907 5.251 4.340 0.006 0.000 0.286 29 L C 0.575 177.405 176.870 -0.067 0.000 1.023 29 L CA -0.150 54.663 54.840 -0.045 0.000 0.812 29 L CB 1.455 43.486 42.059 -0.045 0.000 1.223 29 L HN 0.941 nan 8.230 nan 0.000 0.421 30 G N 1.267 110.036 108.800 -0.052 0.000 2.592 30 G HA2 -0.099 3.865 3.960 0.006 0.000 0.685 30 G HA3 -0.099 3.865 3.960 0.006 0.000 0.685 30 G C -0.037 174.835 174.900 -0.046 0.000 1.278 30 G CA -0.212 44.852 45.100 -0.060 0.000 0.822 30 G HN 0.692 nan 8.290 nan 0.000 0.652 31 S N -1.276 114.400 115.700 -0.040 0.000 2.572 31 S HA 0.269 4.742 4.470 0.006 0.000 0.228 31 S C 1.597 176.180 174.600 -0.028 0.000 0.963 31 S CA 0.996 59.180 58.200 -0.027 0.000 0.939 31 S CB 0.481 63.669 63.200 -0.021 0.000 0.804 31 S HN 2.035 nan 8.310 nan 0.000 0.480 32 V N 0.152 120.040 119.914 -0.042 0.000 3.337 32 V HA 0.568 4.691 4.120 0.006 0.000 0.343 32 V C 0.122 176.197 176.094 -0.031 0.000 1.302 32 V CA 0.068 62.346 62.300 -0.036 0.000 1.268 32 V CB -1.714 30.079 31.823 -0.049 0.000 1.185 32 V HN 0.702 nan 8.190 nan 0.000 0.447 33 S N -0.147 115.536 115.700 -0.029 0.000 2.635 33 S HA 0.304 4.778 4.470 0.006 0.000 0.327 33 S C -1.015 173.571 174.600 -0.022 0.000 0.917 33 S CA -0.777 57.410 58.200 -0.023 0.000 0.827 33 S CB 1.060 64.240 63.200 -0.034 0.000 1.065 33 S HN 0.879 nan 8.310 nan 0.000 0.474 34 Q N 2.940 122.738 119.800 -0.004 0.000 2.195 34 Q HA 0.747 5.091 4.340 0.006 0.000 0.250 34 Q C 0.683 176.673 176.000 -0.016 0.000 0.988 34 Q CA -0.009 55.797 55.803 0.005 0.000 0.911 34 Q CB 1.037 29.786 28.738 0.018 0.000 1.258 34 Q HN 2.398 nan 8.270 nan 0.000 0.475 35 G N -0.548 108.230 108.800 -0.038 0.000 2.877 35 G HA2 -0.192 3.772 3.960 0.006 0.000 0.279 35 G HA3 -0.192 3.772 3.960 0.006 0.000 0.279 35 G C -0.531 174.048 174.900 -0.535 0.000 1.431 35 G CA -0.337 44.624 45.100 -0.231 0.000 0.883 35 G HN 1.454 nan 8.290 nan 0.000 0.547 36 C N -0.468 118.341 119.300 -0.820 0.000 3.283 36 C HA 0.776 5.240 4.460 0.006 0.000 0.359 36 C C -0.136 174.511 174.990 -0.571 0.000 1.160 36 C CA 0.406 58.907 59.018 -0.861 0.000 1.232 36 C CB 1.124 27.871 27.740 -1.654 0.000 1.571 36 C HN 1.665 nan 8.230 nan 0.000 0.522 37 S N 2.427 117.902 115.700 -0.375 0.000 2.500 37 S HA 0.706 5.179 4.470 0.006 0.000 0.301 37 S C -1.522 172.856 174.600 -0.369 0.000 1.092 37 S CA -0.229 57.869 58.200 -0.171 0.000 1.030 37 S CB 0.959 64.220 63.200 0.102 0.000 1.031 37 S HN 0.701 nan 8.310 nan 0.000 0.483 38 W N 3.943 125.063 121.300 -0.299 0.000 2.376 38 W HA 0.563 5.226 4.660 0.005 0.000 0.312 38 W C -0.399 175.911 176.519 -0.348 0.000 1.060 38 W CA -0.514 56.658 57.345 -0.288 0.000 1.221 38 W CB 0.705 30.016 29.460 -0.248 0.000 1.281 38 W HN 0.333 nan 8.180 nan 0.000 0.456 39 L N 3.455 124.605 121.223 -0.122 0.000 2.335 39 L HA 0.677 5.020 4.340 0.006 0.000 0.268 39 L C -0.861 176.101 176.870 0.154 0.000 1.016 39 L CA -1.314 53.424 54.840 -0.170 0.000 0.805 39 L CB 1.395 43.059 42.059 -0.658 0.000 1.311 39 L HN 0.211 nan 8.230 nan 0.000 0.456 40 F N 0.475 120.438 119.950 0.022 0.000 2.615 40 F HA 0.337 4.868 4.527 0.006 0.000 0.312 40 F C -1.264 174.566 175.800 0.050 0.000 1.119 40 F CA -0.636 57.287 58.000 -0.128 0.000 0.979 40 F CB 1.723 40.422 39.000 -0.501 0.000 1.266 40 F HN 0.317 nan 8.300 nan 0.000 0.444 41 Q N 4.789 124.284 119.800 -0.508 0.000 2.456 41 Q HA 0.189 4.532 4.340 0.006 0.000 0.252 41 Q C -0.558 174.934 176.000 -0.847 0.000 1.042 41 Q CA -0.799 54.699 55.803 -0.509 0.000 0.766 41 Q CB 1.304 29.913 28.738 -0.215 0.000 1.196 41 Q HN 0.636 nan 8.270 nan 0.000 0.504 42 N N 0.916 118.923 118.700 -1.156 0.000 2.225 42 N HA -0.116 4.628 4.740 0.006 0.000 0.257 42 N C 0.966 176.397 175.510 -0.132 0.000 1.252 42 N CA 0.613 53.251 53.050 -0.687 0.000 0.833 42 N CB 1.135 39.477 38.487 -0.242 0.000 1.068 42 N HN 0.462 nan 8.380 nan 0.000 0.468 43 S N 1.721 117.459 115.700 0.064 0.000 2.382 43 S HA -0.110 4.364 4.470 0.006 0.000 0.228 43 S C 0.599 175.266 174.600 0.111 0.000 1.027 43 S CA 1.166 59.444 58.200 0.129 0.000 0.991 43 S CB -0.194 63.067 63.200 0.101 0.000 0.823 43 S HN 0.727 nan 8.310 nan 0.000 0.469 44 S N 1.122 116.873 115.700 0.086 0.000 2.494 44 S HA 0.598 5.072 4.470 0.006 0.000 0.312 44 S C -0.302 174.320 174.600 0.036 0.000 1.121 44 S CA -0.346 57.893 58.200 0.065 0.000 1.068 44 S CB 0.455 63.698 63.200 0.072 0.000 1.141 44 S HN 0.333 nan 8.310 nan 0.000 0.527 45 S N 2.190 117.908 115.700 0.030 0.000 2.678 45 S HA 0.290 4.764 4.470 0.006 0.000 0.290 45 S C 0.138 174.738 174.600 -0.000 0.000 1.047 45 S CA -0.644 57.559 58.200 0.005 0.000 0.851 45 S CB 0.673 63.860 63.200 -0.022 0.000 1.058 45 S HN 0.697 nan 8.310 nan 0.000 0.451 46 K N 2.899 123.293 120.400 -0.009 0.000 2.214 46 K HA 0.311 4.635 4.320 0.006 0.000 0.201 46 K C 0.447 177.026 176.600 -0.035 0.000 1.049 46 K CA 0.485 56.763 56.287 -0.016 0.000 0.978 46 K CB -0.533 31.961 32.500 -0.010 0.000 0.842 46 K HN 0.568 nan 8.250 nan 0.000 0.474 47 L N 4.248 125.448 121.223 -0.038 0.000 2.276 47 L HA 0.289 4.633 4.340 0.006 0.000 0.286 47 L C -2.182 174.645 176.870 -0.072 0.000 1.061 47 L CA -2.309 52.501 54.840 -0.051 0.000 0.807 47 L CB 1.222 43.258 42.059 -0.039 0.000 1.177 47 L HN -0.062 nan 8.230 nan 0.000 0.429 48 P HA -0.015 nan 4.420 nan 0.000 0.262 48 P C -0.785 176.448 177.300 -0.111 0.000 1.455 48 P CA -0.080 62.939 63.100 -0.136 0.000 1.217 48 P CB 0.190 31.788 31.700 -0.170 0.000 1.625 49 Q N 5.254 124.996 119.800 -0.095 0.000 2.431 49 Q HA 0.362 4.706 4.340 0.006 0.000 0.249 49 Q C -2.461 173.499 176.000 -0.067 0.000 1.025 49 Q CA -2.619 53.146 55.803 -0.064 0.000 0.835 49 Q CB 0.625 29.338 28.738 -0.041 0.000 1.207 49 Q HN 0.214 nan 8.270 nan 0.000 0.490 50 P HA 0.138 nan 4.420 nan 0.000 0.271 50 P C -1.018 176.319 177.300 0.063 0.000 1.218 50 P CA -0.158 62.967 63.100 0.040 0.000 0.780 50 P CB 0.816 32.595 31.700 0.133 0.000 0.901 51 T N -0.820 113.787 114.554 0.088 0.000 2.881 51 T HA 0.423 4.776 4.350 0.006 0.000 0.291 51 T C -0.529 174.290 174.700 0.199 0.000 0.990 51 T CA -0.782 61.406 62.100 0.147 0.000 0.976 51 T CB 0.189 69.148 68.868 0.151 0.000 0.970 51 T HN 0.187 nan 8.240 nan 0.000 0.438 52 F N 4.527 124.528 119.950 0.084 0.000 2.541 52 F HA 0.399 4.929 4.527 0.005 0.000 0.378 52 F C 0.692 176.533 175.800 0.069 0.000 1.068 52 F CA -0.033 58.005 58.000 0.063 0.000 1.199 52 F CB 0.467 39.498 39.000 0.052 0.000 1.091 52 F HN 0.477 nan 8.300 nan 0.000 0.555 53 V N 6.003 125.500 119.914 -0.694 0.000 2.607 53 V HA 0.196 4.320 4.120 0.006 0.000 0.228 53 V C 0.023 175.554 176.094 -0.939 0.000 1.106 53 V CA 0.844 62.766 62.300 -0.631 0.000 1.141 53 V CB 0.607 32.095 31.823 -0.559 0.000 0.808 53 V HN 0.597 nan 8.190 nan 0.000 0.501 54 V N -1.708 117.592 119.914 -1.024 0.000 3.147 54 V HA 0.556 4.679 4.120 0.006 0.000 0.306 54 V C -2.040 173.785 176.094 -0.449 0.000 1.209 54 V CA -0.780 61.005 62.300 -0.858 0.000 1.023 54 V CB 2.315 33.522 31.823 -1.028 0.000 1.059 54 V HN 0.400 nan 8.190 nan 0.000 0.435 55 Y N 4.731 124.869 120.300 -0.270 0.000 2.409 55 Y HA 0.825 5.377 4.550 0.004 0.000 0.343 55 Y C -0.558 175.254 175.900 -0.147 0.000 0.973 55 Y CA -0.893 57.164 58.100 -0.072 0.000 1.064 55 Y CB 2.046 40.602 38.460 0.159 0.000 1.207 55 Y HN 0.639 nan 8.280 nan 0.000 0.452 56 M N 5.181 124.179 119.600 -1.002 0.000 2.386 56 M HA 0.655 5.139 4.480 0.006 0.000 0.293 56 M C -0.852 174.928 176.300 -0.867 0.000 1.120 56 M CA -1.007 53.891 55.300 -0.670 0.000 0.909 56 M CB 2.237 34.735 32.600 -0.170 0.000 1.661 56 M HN 0.802 nan 8.290 nan 0.000 0.452 57 A N 1.087 123.567 122.820 -0.566 0.000 2.302 57 A HA 0.516 4.840 4.320 0.006 0.000 0.285 57 A C 0.845 178.296 177.584 -0.220 0.000 1.105 57 A CA -0.271 51.469 52.037 -0.495 0.000 0.816 57 A CB 0.433 18.797 19.000 -1.059 0.000 1.067 57 A HN 0.963 nan 8.150 nan 0.000 0.489 58 S N 0.100 115.737 115.700 -0.104 0.000 2.558 58 S HA -0.019 4.455 4.470 0.006 0.000 0.217 58 S C 1.172 175.723 174.600 -0.081 0.000 0.975 58 S CA 0.970 59.162 58.200 -0.013 0.000 0.912 58 S CB -0.359 62.875 63.200 0.057 0.000 0.776 58 S HN 1.085 nan 8.310 nan 0.000 0.526 59 S N 1.378 116.999 115.700 -0.130 0.000 3.200 59 S HA 0.223 4.697 4.470 0.006 0.000 0.209 59 S C 0.453 175.027 174.600 -0.044 0.000 0.869 59 S CA -0.081 58.081 58.200 -0.065 0.000 0.820 59 S CB -1.010 62.187 63.200 -0.005 0.000 0.834 59 S HN 0.759 nan 8.310 nan 0.000 0.622 60 H N 1.465 120.549 119.070 0.023 0.000 2.629 60 H HA 0.506 5.068 4.556 0.011 0.000 0.357 60 H C 0.045 175.385 175.328 0.021 0.000 1.121 60 H CA -0.101 55.962 56.048 0.026 0.000 1.406 60 H CB -0.284 29.502 29.762 0.041 0.000 1.456 60 H HN 0.377 nan 8.280 nan 0.000 0.579 61 N N 0.976 119.783 118.700 0.178 0.000 2.501 61 N HA -0.088 4.656 4.740 0.006 0.000 0.195 61 N C -0.082 175.547 175.510 0.200 0.000 1.213 61 N CA -0.048 53.075 53.050 0.122 0.000 0.864 61 N CB 0.223 38.766 38.487 0.094 0.000 0.999 61 N HN 0.519 nan 8.380 nan 0.000 0.454 62 K N 2.523 123.186 120.400 0.438 0.000 2.297 62 K HA 0.148 4.472 4.320 0.006 0.000 0.286 62 K C -0.420 176.361 176.600 0.301 0.000 1.053 62 K CA -0.378 56.139 56.287 0.384 0.000 0.940 62 K CB 0.460 33.121 32.500 0.268 0.000 1.019 62 K HN 0.041 nan 8.250 nan 0.000 0.475 63 I N 1.261 121.950 120.570 0.200 0.000 2.474 63 I HA 0.383 4.557 4.170 0.006 0.000 0.294 63 I C -0.835 175.364 176.117 0.136 0.000 1.005 63 I CA -0.481 60.861 61.300 0.070 0.000 1.113 63 I CB 1.463 39.431 38.000 -0.053 0.000 1.289 63 I HN 0.386 nan 8.210 nan 0.000 0.436 64 T N 5.929 120.557 114.554 0.124 0.000 2.809 64 T HA 0.463 4.817 4.350 0.006 0.000 0.296 64 T C -0.583 174.244 174.700 0.211 0.000 1.015 64 T CA -0.038 62.208 62.100 0.243 0.000 0.954 64 T CB 0.452 69.501 68.868 0.301 0.000 0.950 64 T HN 0.612 nan 8.240 nan 0.000 0.450 65 W N 1.222 122.689 121.300 0.279 0.000 2.615 65 W HA 0.592 5.254 4.660 0.003 0.000 0.423 65 W C 0.111 176.843 176.519 0.355 0.000 1.666 65 W CA -0.616 56.877 57.345 0.245 0.000 1.717 65 W CB 0.537 30.082 29.460 0.141 0.000 1.696 65 W HN 0.342 nan 8.180 nan 0.000 0.701 66 D N 0.378 121.124 120.400 0.576 0.000 2.471 66 D HA 0.041 4.684 4.640 0.006 0.000 0.245 66 D C 0.802 177.282 176.300 0.300 0.000 1.116 66 D CA -0.292 53.973 54.000 0.442 0.000 0.853 66 D CB 1.043 42.141 40.800 0.497 0.000 1.123 66 D HN 0.422 nan 8.370 nan 0.000 0.540 67 E N 3.273 123.611 120.200 0.229 0.000 2.526 67 E HA -0.186 4.168 4.350 0.006 0.000 0.205 67 E C -0.055 176.624 176.600 0.133 0.000 1.104 67 E CA 0.425 56.917 56.400 0.154 0.000 0.899 67 E CB 0.005 29.779 29.700 0.122 0.000 0.838 67 E HN 0.292 nan 8.360 nan 0.000 0.564 68 K N 0.979 121.475 120.400 0.160 0.000 2.218 68 K HA 0.065 4.389 4.320 0.006 0.000 0.276 68 K C 0.278 176.959 176.600 0.135 0.000 1.022 68 K CA -0.688 55.682 56.287 0.139 0.000 0.946 68 K CB 0.461 33.054 32.500 0.155 0.000 1.000 68 K HN 0.023 nan 8.250 nan 0.000 0.468 69 L N 3.775 125.061 121.223 0.104 0.000 4.173 69 L HA -0.268 4.076 4.340 0.006 0.000 0.475 69 L C -0.567 176.356 176.870 0.089 0.000 1.115 69 L CA 0.883 55.777 54.840 0.089 0.000 0.702 69 L CB -1.989 40.128 42.059 0.097 0.000 1.615 69 L HN 0.882 nan 8.230 nan 0.000 0.803 70 N N 0.237 118.983 118.700 0.078 0.000 1.552 70 N HA -0.201 4.543 4.740 0.006 0.000 0.336 70 N C 0.435 175.969 175.510 0.040 0.000 1.263 70 N CA 1.448 54.534 53.050 0.060 0.000 0.849 70 N CB 0.180 38.686 38.487 0.032 0.000 1.118 70 N HN 0.463 nan 8.380 nan 0.000 0.503 71 S N 0.973 116.713 115.700 0.066 0.000 2.588 71 S HA 0.111 4.585 4.470 0.006 0.000 0.245 71 S C 0.008 174.575 174.600 -0.055 0.000 1.021 71 S CA -0.574 57.630 58.200 0.007 0.000 1.006 71 S CB 0.286 63.535 63.200 0.082 0.000 0.830 71 S HN 0.464 nan 8.310 nan 0.000 0.468 72 S N 3.057 118.718 115.700 -0.065 0.000 2.700 72 S HA 0.342 4.815 4.470 0.006 0.000 0.321 72 S C 0.850 175.355 174.600 -0.157 0.000 1.161 72 S CA -0.124 57.982 58.200 -0.157 0.000 1.078 72 S CB 0.029 63.126 63.200 -0.171 0.000 1.302 72 S HN 0.282 nan 8.310 nan 0.000 0.540 73 K N 0.886 121.174 120.400 -0.187 0.000 1.264 73 K HA -0.019 4.304 4.320 0.006 0.000 0.080 73 K C 0.794 177.277 176.600 -0.195 0.000 2.346 73 K CA 0.454 56.644 56.287 -0.162 0.000 1.000 73 K CB -0.780 31.644 32.500 -0.127 0.000 2.597 73 K HN 0.513 nan 8.250 nan 0.000 0.336 74 L N -1.576 119.466 121.223 -0.301 0.000 2.556 74 L HA 0.516 4.860 4.340 0.006 0.000 0.226 74 L C 0.206 176.810 176.870 -0.444 0.000 1.089 74 L CA -0.013 54.575 54.840 -0.421 0.000 0.864 74 L CB -0.002 41.689 42.059 -0.613 0.000 1.067 74 L HN -0.227 nan 8.230 nan 0.000 0.477 75 F N 0.755 120.619 119.950 -0.144 0.000 2.458 75 F HA 0.729 5.259 4.527 0.005 0.000 0.336 75 F C 0.253 175.939 175.800 -0.191 0.000 1.114 75 F CA -1.193 56.742 58.000 -0.110 0.000 0.987 75 F CB 1.873 40.861 39.000 -0.021 0.000 1.130 75 F HN -0.163 nan 8.300 nan 0.000 0.458 76 S N 1.867 117.732 115.700 0.275 0.000 2.543 76 S HA 0.888 5.362 4.470 0.006 0.000 0.271 76 S C -1.538 173.291 174.600 0.382 0.000 1.148 76 S CA -0.356 58.016 58.200 0.287 0.000 0.914 76 S CB 1.156 64.410 63.200 0.090 0.000 1.096 76 S HN 0.989 nan 8.310 nan 0.000 0.471 77 A N 4.262 127.371 122.820 0.482 0.000 2.520 77 A HA 0.861 5.185 4.320 0.006 0.000 0.298 77 A C -0.710 176.962 177.584 0.146 0.000 1.051 77 A CA -0.822 51.326 52.037 0.185 0.000 0.690 77 A CB 1.438 20.441 19.000 0.004 0.000 1.281 77 A HN 1.095 nan 8.150 nan 0.000 0.402 78 M N 0.733 120.386 119.600 0.088 0.000 2.719 78 M HA 0.805 5.289 4.480 0.006 0.000 0.291 78 M C -0.503 175.815 176.300 0.030 0.000 1.264 78 M CA -0.817 54.519 55.300 0.060 0.000 0.811 78 M CB 1.866 34.494 32.600 0.047 0.000 1.756 78 M HN 0.516 nan 8.290 nan 0.000 0.464 79 R N 1.096 121.573 120.500 -0.038 0.000 2.439 79 R HA 0.404 4.748 4.340 0.006 0.000 0.310 79 R C -1.621 174.583 176.300 -0.159 0.000 0.955 79 R CA -0.202 55.796 56.100 -0.170 0.000 0.853 79 R CB 1.423 31.551 30.300 -0.287 0.000 1.171 79 R HN 0.905 nan 8.270 nan 0.000 0.449 80 D N 0.950 121.252 120.400 -0.164 0.000 2.406 80 D HA 0.252 4.895 4.640 0.006 0.000 0.288 80 D C 0.914 177.133 176.300 -0.135 0.000 1.186 80 D CA -0.091 53.844 54.000 -0.109 0.000 1.098 80 D CB 0.218 40.985 40.800 -0.055 0.000 1.160 80 D HN 0.407 nan 8.370 nan 0.000 0.561 81 T N 0.279 114.779 114.554 -0.090 0.000 5.474 81 T HA -0.065 4.289 4.350 0.006 0.000 0.228 81 T C 0.262 174.901 174.700 -0.102 0.000 0.839 81 T CA 0.229 62.279 62.100 -0.083 0.000 1.834 81 T CB -0.839 67.998 68.868 -0.052 0.000 1.181 81 T HN 0.252 nan 8.240 nan 0.000 0.263 82 N N 2.356 121.014 118.700 -0.071 0.000 2.396 82 N HA 0.086 4.829 4.740 0.006 0.000 0.287 82 N C -0.360 175.111 175.510 -0.066 0.000 1.316 82 N CA -0.102 52.912 53.050 -0.061 0.000 0.972 82 N CB -0.526 37.937 38.487 -0.040 0.000 1.341 82 N HN 0.290 nan 8.380 nan 0.000 0.487 83 N N 1.206 119.850 118.700 -0.093 0.000 2.701 83 N HA -0.207 4.536 4.740 0.006 0.000 0.252 83 N C -1.139 174.335 175.510 -0.061 0.000 1.002 83 N CA 1.077 54.086 53.050 -0.067 0.000 0.758 83 N CB -0.404 38.104 38.487 0.036 0.000 0.937 83 N HN 0.485 nan 8.380 nan 0.000 0.538 84 K N 1.214 121.497 120.400 -0.196 0.000 2.281 84 K HA 0.252 4.575 4.320 0.006 0.000 0.272 84 K C -0.524 175.952 176.600 -0.206 0.000 1.048 84 K CA -0.286 55.947 56.287 -0.089 0.000 0.898 84 K CB 0.521 32.993 32.500 -0.046 0.000 1.128 84 K HN 0.177 nan 8.250 nan 0.000 0.460 85 Y N 1.365 121.709 120.300 0.074 0.000 2.417 85 Y HA 0.204 4.757 4.550 0.005 0.000 0.336 85 Y C 0.357 176.461 175.900 0.340 0.000 0.961 85 Y CA -0.883 57.302 58.100 0.141 0.000 1.215 85 Y CB 1.250 39.740 38.460 0.051 0.000 1.120 85 Y HN 0.135 nan 8.280 nan 0.000 0.499 86 V N 5.354 125.448 119.914 0.301 0.000 2.509 86 V HA 0.311 4.435 4.120 0.006 0.000 0.284 86 V C -0.506 175.611 176.094 0.038 0.000 1.047 86 V CA -0.718 61.690 62.300 0.179 0.000 0.952 86 V CB 1.552 33.420 31.823 0.075 0.000 0.988 86 V HN 0.518 nan 8.190 nan 0.000 0.469 87 L N 5.594 126.656 121.223 -0.268 0.000 2.427 87 L HA 0.617 4.961 4.340 0.006 0.000 0.264 87 L C 0.195 176.838 176.870 -0.377 0.000 0.989 87 L CA 0.112 54.638 54.840 -0.524 0.000 0.865 87 L CB 1.743 42.923 42.059 -1.466 0.000 1.209 87 L HN 0.853 nan 8.230 nan 0.000 0.430 88 T N 2.707 117.165 114.554 -0.160 0.000 2.875 88 T HA 0.654 5.008 4.350 0.006 0.000 0.284 88 T C -0.133 174.522 174.700 -0.076 0.000 0.995 88 T CA -0.724 61.300 62.100 -0.128 0.000 1.060 88 T CB 1.125 69.957 68.868 -0.060 0.000 0.967 88 T HN 0.477 nan 8.240 nan 0.000 0.476 89 L N 2.965 124.107 121.223 -0.135 0.000 2.272 89 L HA 0.413 4.757 4.340 0.006 0.000 0.289 89 L C -0.346 176.455 176.870 -0.115 0.000 1.032 89 L CA -1.102 53.662 54.840 -0.126 0.000 0.810 89 L CB 0.743 42.649 42.059 -0.255 0.000 1.205 89 L HN 0.673 nan 8.230 nan 0.000 0.422 90 N N 5.287 123.917 118.700 -0.117 0.000 2.402 90 N HA 0.089 4.833 4.740 0.006 0.000 0.259 90 N C -0.398 175.053 175.510 -0.098 0.000 1.167 90 N CA -0.188 52.802 53.050 -0.100 0.000 0.949 90 N CB 0.392 38.814 38.487 -0.108 0.000 1.212 90 N HN 0.421 nan 8.380 nan 0.000 0.493 91 K N 2.399 122.768 120.400 -0.052 0.000 6.281 91 K HA -0.184 4.140 4.320 0.006 0.000 0.629 91 K C -1.160 175.473 176.600 0.054 0.000 1.517 91 K CA -0.123 56.157 56.287 -0.012 0.000 1.607 91 K CB -0.651 31.829 32.500 -0.034 0.000 1.837 91 K HN 0.442 nan 8.250 nan 0.000 0.354 92 F N 4.885 124.770 119.950 -0.110 0.000 2.495 92 F HA 0.063 4.594 4.527 0.007 0.000 0.339 92 F C 0.699 176.448 175.800 -0.085 0.000 1.226 92 F CA 0.622 58.557 58.000 -0.108 0.000 0.998 92 F CB -0.722 38.220 39.000 -0.097 0.000 1.180 92 F HN 0.410 nan 8.300 nan 0.000 0.611 93 S N 4.453 120.364 115.700 0.350 0.000 2.694 93 S HA 0.331 4.805 4.470 0.006 0.000 0.278 93 S C 1.307 176.056 174.600 0.248 0.000 1.152 93 S CA -0.581 57.713 58.200 0.156 0.000 1.010 93 S CB 1.382 64.607 63.200 0.040 0.000 1.104 93 S HN 0.624 nan 8.310 nan 0.000 0.547 94 K N 0.072 120.543 120.400 0.118 0.000 2.148 94 K HA -0.013 4.311 4.320 0.006 0.000 0.204 94 K C 1.493 178.201 176.600 0.179 0.000 1.050 94 K CA 1.186 57.559 56.287 0.144 0.000 0.942 94 K CB -0.237 32.305 32.500 0.069 0.000 0.724 94 K HN 0.634 nan 8.250 nan 0.000 0.446 95 E N 0.204 120.478 120.200 0.123 0.000 2.478 95 E HA -0.078 4.275 4.350 0.006 0.000 0.198 95 E C 0.957 177.633 176.600 0.127 0.000 1.046 95 E CA 0.596 57.068 56.400 0.120 0.000 0.870 95 E CB 0.110 29.837 29.700 0.045 0.000 0.818 95 E HN 0.282 nan 8.360 nan 0.000 0.527 96 N N 0.428 119.190 118.700 0.102 0.000 2.415 96 N HA -0.052 4.692 4.740 0.006 0.000 0.174 96 N C 0.256 175.797 175.510 0.052 0.000 1.048 96 N CA 0.140 53.170 53.050 -0.033 0.000 0.895 96 N CB 0.125 38.500 38.487 -0.185 0.000 1.036 96 N HN 0.232 nan 8.380 nan 0.000 0.449 97 E N 0.552 120.909 120.200 0.262 0.000 2.529 97 E HA 0.284 4.638 4.350 0.006 0.000 0.259 97 E C 0.317 177.149 176.600 0.388 0.000 0.966 97 E CA 0.257 56.844 56.400 0.313 0.000 0.937 97 E CB 0.164 30.103 29.700 0.400 0.000 0.923 97 E HN 0.320 nan 8.360 nan 0.000 0.468 98 G N 3.055 112.037 108.800 0.304 0.000 2.368 98 G HA2 0.055 4.018 3.960 0.006 0.000 0.269 98 G HA3 0.055 4.018 3.960 0.006 0.000 0.269 98 G C -1.948 173.009 174.900 0.096 0.000 1.291 98 G CA -0.814 44.437 45.100 0.252 0.000 0.903 98 G HN 0.428 nan 8.290 nan 0.000 0.483 99 Y N -0.005 120.498 120.300 0.339 0.000 2.341 99 Y HA 0.758 5.312 4.550 0.006 0.000 0.338 99 Y C -0.614 175.534 175.900 0.414 0.000 0.965 99 Y CA -0.786 57.498 58.100 0.306 0.000 1.108 99 Y CB 1.736 40.233 38.460 0.062 0.000 1.180 99 Y HN 0.502 nan 8.280 nan 0.000 0.458 100 Y N 3.590 124.209 120.300 0.532 0.000 2.487 100 Y HA 0.706 5.259 4.550 0.006 0.000 0.337 100 Y C -0.585 175.778 175.900 0.771 0.000 1.076 100 Y CA -1.736 56.736 58.100 0.620 0.000 1.115 100 Y CB 1.814 40.469 38.460 0.326 0.000 1.235 100 Y HN 0.481 nan 8.280 nan 0.000 0.468 101 F N -0.511 119.785 119.950 0.578 0.000 2.704 101 F HA 0.549 5.080 4.527 0.007 0.000 0.312 101 F C -1.379 174.536 175.800 0.191 0.000 1.108 101 F CA -2.169 56.067 58.000 0.394 0.000 1.005 101 F CB -0.262 38.892 39.000 0.257 0.000 1.277 101 F HN 0.614 nan 8.300 nan 0.000 0.445 102 c N 1.040 119.455 118.600 -0.308 0.000 2.398 102 c HA 0.913 5.486 4.570 0.006 0.000 0.364 102 c C 0.205 174.048 174.090 -0.411 0.000 1.219 102 c CA -0.410 55.478 56.329 -0.735 0.000 2.312 102 c CB 0.791 42.523 42.510 -1.298 0.000 2.428 102 c HN 1.103 nan 8.230 nan 0.000 0.564 103 S N 0.627 116.058 115.700 -0.449 0.000 2.599 103 S HA 0.897 5.371 4.470 0.006 0.000 0.287 103 S C -1.055 173.334 174.600 -0.352 0.000 1.105 103 S CA -0.389 57.587 58.200 -0.373 0.000 0.899 103 S CB 1.486 64.477 63.200 -0.348 0.000 1.100 103 S HN 0.999 nan 8.310 nan 0.000 0.482 104 V N 3.197 122.930 119.914 -0.302 0.000 3.147 104 V HA 0.591 4.714 4.120 0.006 0.000 0.306 104 V C -1.177 174.846 176.094 -0.118 0.000 1.209 104 V CA -0.696 61.485 62.300 -0.198 0.000 1.023 104 V CB 2.184 33.899 31.823 -0.181 0.000 1.059 104 V HN 0.863 nan 8.190 nan 0.000 0.435 105 I N 2.237 122.771 120.570 -0.061 0.000 2.418 105 I HA 0.515 4.689 4.170 0.006 0.000 0.287 105 I C -0.445 175.695 176.117 0.039 0.000 1.008 105 I CA -0.203 61.081 61.300 -0.026 0.000 1.104 105 I CB 1.929 39.889 38.000 -0.066 0.000 1.264 105 I HN 0.602 nan 8.210 nan 0.000 0.438 106 S N 6.648 122.432 115.700 0.139 0.000 2.552 106 S HA 0.349 4.822 4.470 0.006 0.000 0.314 106 S C 0.029 174.693 174.600 0.106 0.000 1.099 106 S CA -0.475 57.800 58.200 0.125 0.000 1.070 106 S CB 0.459 63.743 63.200 0.139 0.000 0.998 106 S HN 0.709 nan 8.310 nan 0.000 0.474 107 N N 3.400 122.127 118.700 0.045 0.000 2.688 107 N HA -0.176 4.568 4.740 0.006 0.000 0.258 107 N C 0.440 175.955 175.510 0.008 0.000 1.016 107 N CA 1.155 54.221 53.050 0.026 0.000 0.747 107 N CB -1.459 37.049 38.487 0.034 0.000 0.895 107 N HN 0.827 nan 8.380 nan 0.000 0.543 108 S N -3.535 112.159 115.700 -0.011 0.000 2.378 108 S HA -0.245 4.229 4.470 0.006 0.000 0.240 108 S C 0.582 175.138 174.600 -0.073 0.000 1.229 108 S CA 1.508 59.685 58.200 -0.037 0.000 1.607 108 S CB -1.039 62.143 63.200 -0.030 0.000 2.074 108 S HN 0.754 nan 8.310 nan 0.000 0.620 109 V N 0.769 120.628 119.914 -0.092 0.000 2.498 109 V HA 0.596 4.720 4.120 0.006 0.000 0.279 109 V C 0.271 176.108 176.094 -0.428 0.000 1.048 109 V CA -0.540 61.611 62.300 -0.247 0.000 0.967 109 V CB 0.936 32.569 31.823 -0.316 0.000 0.988 109 V HN 0.362 nan 8.190 nan 0.000 0.473 110 M N 5.288 124.615 119.600 -0.456 0.000 2.146 110 M HA 0.485 4.969 4.480 0.006 0.000 0.357 110 M C -1.232 174.539 176.300 -0.881 0.000 1.261 110 M CA 0.064 55.024 55.300 -0.566 0.000 1.106 110 M CB 0.852 33.194 32.600 -0.430 0.000 1.612 110 M HN 0.716 nan 8.290 nan 0.000 0.470 111 Y N 2.348 122.296 120.300 -0.586 0.000 2.409 111 Y HA 0.615 5.169 4.550 0.006 0.000 0.339 111 Y C -0.781 174.710 175.900 -0.681 0.000 1.033 111 Y CA -0.534 57.300 58.100 -0.443 0.000 1.094 111 Y CB 1.324 39.653 38.460 -0.219 0.000 1.210 111 Y HN 0.444 nan 8.280 nan 0.000 0.456 112 F N 0.411 120.463 119.950 0.170 0.000 2.540 112 F HA 0.506 5.037 4.527 0.006 0.000 0.317 112 F C 0.101 176.010 175.800 0.182 0.000 1.104 112 F CA -1.191 56.918 58.000 0.182 0.000 0.913 112 F CB 1.789 40.963 39.000 0.290 0.000 1.170 112 F HN 0.419 nan 8.300 nan 0.000 0.450 113 S N 0.264 116.176 115.700 0.354 0.000 2.614 113 S HA 0.412 4.885 4.470 0.006 0.000 0.265 113 S C 0.020 174.798 174.600 0.296 0.000 1.303 113 S CA -0.917 57.433 58.200 0.250 0.000 1.000 113 S CB 0.953 64.253 63.200 0.166 0.000 0.935 113 S HN 0.711 nan 8.310 nan 0.000 0.551 114 S N 0.732 116.555 115.700 0.204 0.000 2.549 114 S HA 0.272 4.746 4.470 0.006 0.000 0.283 114 S C 0.239 174.960 174.600 0.201 0.000 1.320 114 S CA -0.845 57.450 58.200 0.158 0.000 1.058 114 S CB 0.512 63.786 63.200 0.124 0.000 0.882 114 S HN 1.005 nan 8.310 nan 0.000 0.498 115 V N 3.343 123.329 119.914 0.120 0.000 2.999 115 V HA 0.427 4.551 4.120 0.006 0.000 0.307 115 V C -0.006 176.235 176.094 0.244 0.000 1.084 115 V CA 0.223 62.621 62.300 0.165 0.000 1.155 115 V CB 1.042 32.859 31.823 -0.011 0.000 0.975 115 V HN 1.207 nan 8.190 nan 0.000 0.490 116 V N 4.055 124.168 119.914 0.332 0.000 2.447 116 V HA 0.634 4.758 4.120 0.006 0.000 0.292 116 V C -2.712 173.538 176.094 0.260 0.000 1.021 116 V CA -2.318 60.142 62.300 0.268 0.000 0.850 116 V CB 1.255 33.225 31.823 0.245 0.000 1.005 116 V HN 0.822 nan 8.190 nan 0.000 0.426 117 P HA 0.237 nan 4.420 nan 0.000 0.267 117 P C -0.204 177.108 177.300 0.020 0.000 1.205 117 P CA 0.206 63.348 63.100 0.071 0.000 0.765 117 P CB 1.151 32.893 31.700 0.069 0.000 0.828 118 V N 4.716 124.619 119.914 -0.019 0.000 2.405 118 V HA 0.207 4.330 4.120 0.006 0.000 0.253 118 V C 0.275 176.384 176.094 0.023 0.000 0.963 118 V CA -0.236 62.010 62.300 -0.090 0.000 1.003 118 V CB -0.249 31.397 31.823 -0.295 0.000 1.251 118 V HN 0.346 nan 8.190 nan 0.000 0.520 119 L N 0.286 121.604 121.223 0.158 0.000 2.397 119 L HA 0.691 5.034 4.340 0.006 0.000 0.266 119 L C 0.388 177.467 176.870 0.348 0.000 1.040 119 L CA -0.937 54.059 54.840 0.261 0.000 0.800 119 L CB 0.600 42.698 42.059 0.066 0.000 1.324 119 L HN 0.386 nan 8.230 nan 0.000 0.469 120 Q N 1.567 121.433 119.800 0.110 0.000 2.304 120 Q HA 0.115 4.458 4.340 0.006 0.000 0.260 120 Q C -0.488 175.480 176.000 -0.053 0.000 0.965 120 Q CA -0.272 55.452 55.803 -0.133 0.000 0.898 120 Q CB 0.795 29.429 28.738 -0.172 0.000 1.196 120 Q HN 0.419 nan 8.270 nan 0.000 0.402 121 K N 3.582 123.937 120.400 -0.075 0.000 2.253 121 K HA 0.018 4.342 4.320 0.006 0.000 0.273 121 K C 0.232 176.813 176.600 -0.031 0.000 1.118 121 K CA 0.317 56.585 56.287 -0.031 0.000 1.100 121 K CB -0.043 32.435 32.500 -0.035 0.000 0.932 121 K HN 0.605 nan 8.250 nan 0.000 0.433 122 V N 2.729 122.636 119.914 -0.012 0.000 1.966 122 V HA -0.427 3.697 4.120 0.006 0.000 0.083 122 V C 0.262 176.344 176.094 -0.019 0.000 0.456 122 V CA 1.989 64.284 62.300 -0.008 0.000 1.395 122 V CB -1.674 30.147 31.823 -0.003 0.000 1.651 122 V HN 1.119 nan 8.190 nan 0.000 0.871 123 S N -0.880 114.799 115.700 -0.036 0.000 3.319 123 S HA -0.238 4.236 4.470 0.006 0.000 0.319 123 S C 0.549 175.128 174.600 -0.034 0.000 1.236 123 S CA 1.400 59.575 58.200 -0.042 0.000 0.964 123 S CB -1.548 61.633 63.200 -0.031 0.000 1.040 123 S HN 2.095 nan 8.310 nan 0.000 0.620 124 S N 0.477 116.160 115.700 -0.029 0.000 2.745 124 S HA 0.931 5.405 4.470 0.006 0.000 0.292 124 S C 0.227 174.811 174.600 -0.026 0.000 1.133 124 S CA 0.393 58.579 58.200 -0.023 0.000 0.998 124 S CB 1.920 65.111 63.200 -0.015 0.000 1.087 124 S HN 2.126 nan 8.310 nan 0.000 0.551 125 A N 0.000 122.808 122.820 -0.020 0.000 2.254 125 A HA 0.000 4.324 4.320 0.006 0.000 0.244 125 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 125 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 125 A HN 0.000 nan 8.150 nan 0.000 0.486