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 1jie_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKFLGAVPV LTAVDVPANV SFWVDTLGFE KDFGDRDFAG VRRGDIRLHI DATA SEQUENCE SRTEHQIVAD NTSAWIEVTD PDALHEEWAR AVSTDYADTS GPAMTPVGES DATA SEQUENCE PAGREFAVRD PAGNCVHFTA GE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 V N 4.584 124.537 119.914 0.066 0.000 2.470 2 V HA 0.386 4.483 4.120 -0.039 0.000 0.276 2 V C 0.390 176.573 176.094 0.149 0.000 1.040 2 V CA -0.268 62.063 62.300 0.053 0.000 1.008 2 V CB 0.732 32.558 31.823 0.005 0.000 0.990 2 V HN 0.760 nan 8.190 nan 0.000 0.477 3 K N 4.454 124.902 120.400 0.080 0.000 2.234 3 K HA 0.479 4.776 4.320 -0.039 0.000 0.282 3 K C -0.821 175.846 176.600 0.111 0.000 1.039 3 K CA -0.117 56.254 56.287 0.140 0.000 0.928 3 K CB 0.507 33.047 32.500 0.067 0.000 1.039 3 K HN 0.396 nan 8.250 nan 0.000 0.470 4 F N 4.739 124.691 119.950 0.003 0.000 2.371 4 F HA 0.209 4.742 4.527 0.010 0.000 0.363 4 F C 0.936 176.740 175.800 0.006 0.000 1.122 4 F CA -0.506 57.497 58.000 0.004 0.000 1.129 4 F CB 0.363 39.364 39.000 0.002 0.000 1.173 4 F HN 0.396 nan 8.300 nan 0.000 0.489 5 L N 2.318 123.596 121.223 0.092 0.000 2.249 5 L HA 0.400 4.717 4.340 -0.039 0.000 0.207 5 L C 1.198 178.106 176.870 0.065 0.000 1.090 5 L CA 0.347 55.226 54.840 0.065 0.000 0.802 5 L CB -0.418 41.656 42.059 0.024 0.000 0.947 5 L HN 0.683 nan 8.230 nan 0.000 0.453 6 G N -0.856 107.984 108.800 0.068 0.000 2.547 6 G HA2 0.668 4.605 3.960 -0.039 0.000 0.291 6 G HA3 0.668 4.605 3.960 -0.039 0.000 0.291 6 G C -2.180 172.755 174.900 0.058 0.000 1.471 6 G CA 0.012 45.146 45.100 0.056 0.000 0.798 6 G HN 0.071 nan 8.290 nan 0.000 0.504 7 A N -0.450 122.397 122.820 0.045 0.000 2.386 7 A HA 0.810 5.106 4.320 -0.039 0.000 0.311 7 A C -0.984 176.601 177.584 0.002 0.000 1.068 7 A CA -0.668 51.392 52.037 0.039 0.000 0.743 7 A CB 2.136 21.166 19.000 0.050 0.000 1.258 7 A HN 1.485 nan 8.150 nan 0.000 0.429 8 V N 3.795 123.694 119.914 -0.025 0.000 2.304 8 V HA 0.342 4.439 4.120 -0.039 0.000 0.278 8 V C -2.279 173.765 176.094 -0.083 0.000 1.018 8 V CA -1.248 60.980 62.300 -0.119 0.000 0.814 8 V CB 0.817 32.464 31.823 -0.294 0.000 1.021 8 V HN 0.838 nan 8.190 nan 0.000 0.440 9 P HA 0.261 nan 4.420 nan 0.000 0.270 9 P C -0.777 176.496 177.300 -0.045 0.000 1.223 9 P CA -0.157 62.925 63.100 -0.029 0.000 0.785 9 P CB 0.737 32.417 31.700 -0.034 0.000 0.923 10 V N 3.104 123.023 119.914 0.007 0.000 2.350 10 V HA 0.252 4.348 4.120 -0.039 0.000 0.285 10 V C 0.258 176.331 176.094 -0.036 0.000 1.014 10 V CA -0.564 61.743 62.300 0.012 0.000 0.831 10 V CB 0.746 32.640 31.823 0.117 0.000 1.000 10 V HN 0.371 nan 8.190 nan 0.000 0.433 11 L N 4.352 125.507 121.223 -0.113 0.000 2.418 11 L HA 0.630 4.947 4.340 -0.039 0.000 0.265 11 L C 0.766 177.583 176.870 -0.088 0.000 1.143 11 L CA -0.096 54.682 54.840 -0.104 0.000 0.809 11 L CB 1.302 43.257 42.059 -0.173 0.000 1.124 11 L HN 0.759 nan 8.230 nan 0.000 0.456 12 T N -0.952 113.577 114.554 -0.041 0.000 2.924 12 T HA 0.874 5.201 4.350 -0.039 0.000 0.291 12 T C -0.625 174.059 174.700 -0.025 0.000 1.045 12 T CA -0.808 61.274 62.100 -0.030 0.000 1.015 12 T CB 2.299 71.174 68.868 0.011 0.000 1.103 12 T HN 0.838 nan 8.240 nan 0.000 0.496 13 A N 1.116 123.919 122.820 -0.028 0.000 2.577 13 A HA 0.649 4.945 4.320 -0.039 0.000 0.297 13 A C 0.554 178.124 177.584 -0.023 0.000 1.060 13 A CA -0.719 51.304 52.037 -0.024 0.000 0.697 13 A CB 1.218 20.200 19.000 -0.030 0.000 1.281 13 A HN 0.750 nan 8.150 nan 0.000 0.402 14 V N 0.513 120.413 119.914 -0.022 0.000 2.591 14 V HA -0.004 4.092 4.120 -0.039 0.000 0.249 14 V C 0.569 176.647 176.094 -0.026 0.000 1.053 14 V CA 2.276 64.560 62.300 -0.027 0.000 1.068 14 V CB -0.139 31.667 31.823 -0.028 0.000 0.689 14 V HN 0.836 nan 8.190 nan 0.000 0.462 15 D N -0.622 119.763 120.400 -0.024 0.000 2.432 15 D HA 0.224 4.841 4.640 -0.039 0.000 0.265 15 D C 0.795 177.084 176.300 -0.018 0.000 1.160 15 D CA -0.037 53.951 54.000 -0.020 0.000 0.911 15 D CB 1.392 42.179 40.800 -0.022 0.000 1.052 15 D HN -0.047 nan 8.370 nan 0.000 0.508 16 V N 4.408 124.309 119.914 -0.022 0.000 2.261 16 V HA -0.124 3.973 4.120 -0.039 0.000 0.246 16 V C -0.776 175.306 176.094 -0.019 0.000 1.047 16 V CA 1.562 63.841 62.300 -0.034 0.000 1.015 16 V CB -1.048 30.745 31.823 -0.050 0.000 0.642 16 V HN 0.459 nan 8.190 nan 0.000 0.446 17 P HA -0.147 nan 4.420 nan 0.000 0.216 17 P C 1.608 178.917 177.300 0.014 0.000 1.150 17 P CA 1.991 65.092 63.100 0.001 0.000 0.837 17 P CB -0.134 31.568 31.700 0.003 0.000 0.786 18 A N -0.648 122.178 122.820 0.010 0.000 1.929 18 A HA -0.199 4.098 4.320 -0.039 0.000 0.216 18 A C 2.273 179.885 177.584 0.048 0.000 1.176 18 A CA 1.940 53.987 52.037 0.017 0.000 0.628 18 A CB -1.596 17.401 19.000 -0.006 0.000 0.816 18 A HN 0.143 nan 8.150 nan 0.000 0.444 19 N N -0.140 118.592 118.700 0.053 0.000 2.216 19 N HA -0.099 4.617 4.740 -0.039 0.000 0.183 19 N C 1.445 177.110 175.510 0.259 0.000 1.017 19 N CA 1.430 54.562 53.050 0.137 0.000 0.861 19 N CB -0.251 38.298 38.487 0.103 0.000 0.986 19 N HN 0.130 nan 8.380 nan 0.000 0.428 20 V N -0.167 119.824 119.914 0.128 0.000 2.332 20 V HA -0.199 3.898 4.120 -0.039 0.000 0.248 20 V C 2.151 178.326 176.094 0.135 0.000 1.055 20 V CA 1.750 64.118 62.300 0.112 0.000 1.038 20 V CB -0.672 31.157 31.823 0.009 0.000 0.651 20 V HN 0.334 nan 8.190 nan 0.000 0.450 21 S N -0.487 115.272 115.700 0.097 0.000 2.399 21 S HA -0.174 4.273 4.470 -0.039 0.000 0.231 21 S C 1.710 176.349 174.600 0.065 0.000 1.022 21 S CA 1.708 59.948 58.200 0.067 0.000 0.983 21 S CB -0.418 62.809 63.200 0.044 0.000 0.803 21 S HN 0.673 nan 8.310 nan 0.000 0.480 22 F N 0.756 120.662 119.950 -0.074 0.000 2.113 22 F HA -0.045 4.457 4.527 -0.041 0.000 0.297 22 F C 1.663 177.278 175.800 -0.310 0.000 1.103 22 F CA 1.110 58.977 58.000 -0.222 0.000 1.248 22 F CB -0.447 38.366 39.000 -0.311 0.000 0.999 22 F HN 0.187 nan 8.300 nan 0.000 0.475 23 W N 0.159 121.320 121.300 -0.233 0.000 2.374 23 W HA -0.111 4.530 4.660 -0.031 0.000 0.288 23 W C 2.270 178.616 176.519 -0.290 0.000 1.218 23 W CA 1.666 58.732 57.345 -0.465 0.000 1.245 23 W CB -0.672 28.538 29.460 -0.417 0.000 1.126 23 W HN -0.135 nan 8.180 nan 0.000 0.545 24 V N -0.473 119.473 119.914 0.053 0.000 2.326 24 V HA -0.183 3.914 4.120 -0.039 0.000 0.238 24 V C 1.775 177.865 176.094 -0.007 0.000 1.038 24 V CA 1.871 64.223 62.300 0.086 0.000 1.032 24 V CB -0.864 31.010 31.823 0.085 0.000 0.675 24 V HN -0.046 nan 8.190 nan 0.000 0.467 25 D N 0.022 120.387 120.400 -0.058 0.000 2.149 25 D HA -0.078 4.539 4.640 -0.039 0.000 0.201 25 D C 2.158 178.368 176.300 -0.149 0.000 0.972 25 D CA 1.712 55.670 54.000 -0.071 0.000 0.835 25 D CB 0.012 40.784 40.800 -0.047 0.000 0.966 25 D HN 0.407 nan 8.370 nan 0.000 0.476 26 T N 0.439 114.804 114.554 -0.316 0.000 2.953 26 T HA 0.153 4.480 4.350 -0.039 0.000 0.247 26 T C 1.976 176.326 174.700 -0.583 0.000 1.029 26 T CA 0.137 61.963 62.100 -0.457 0.000 1.144 26 T CB 0.250 68.739 68.868 -0.632 0.000 0.870 26 T HN 0.032 nan 8.240 nan 0.000 0.446 27 L N 0.632 121.376 121.223 -0.799 0.000 2.592 27 L HA 0.309 4.626 4.340 -0.039 0.000 0.227 27 L C 1.750 178.638 176.870 0.031 0.000 1.127 27 L CA 0.322 54.702 54.840 -0.766 0.000 0.884 27 L CB -0.316 40.983 42.059 -1.267 0.000 1.065 27 L HN 0.549 nan 8.230 nan 0.000 0.457 28 G N -0.097 108.746 108.800 0.071 0.000 2.136 28 G HA2 -0.284 3.652 3.960 -0.039 0.000 0.242 28 G HA3 -0.284 3.652 3.960 -0.039 0.000 0.242 28 G C 0.095 175.181 174.900 0.309 0.000 0.989 28 G CA -0.313 44.901 45.100 0.190 0.000 0.682 28 G HN 0.106 nan 8.290 nan 0.000 0.522 29 F N 0.617 120.625 119.950 0.098 0.000 2.390 29 F HA 0.595 5.096 4.527 -0.043 0.000 0.307 29 F C 1.150 176.999 175.800 0.083 0.000 1.227 29 F CA -0.652 57.430 58.000 0.137 0.000 1.179 29 F CB 0.509 39.628 39.000 0.199 0.000 1.280 29 F HN 0.126 nan 8.300 nan 0.000 0.548 30 E N 0.075 120.423 120.200 0.248 0.000 2.191 30 E HA 0.249 4.575 4.350 -0.039 0.000 0.274 30 E C -0.964 175.718 176.600 0.136 0.000 0.948 30 E CA -1.029 55.459 56.400 0.146 0.000 0.802 30 E CB 1.719 31.475 29.700 0.093 0.000 1.137 30 E HN 0.303 nan 8.360 nan 0.000 0.397 31 K N 2.524 122.978 120.400 0.090 0.000 2.297 31 K HA 0.031 4.327 4.320 -0.039 0.000 0.286 31 K C -0.061 176.573 176.600 0.056 0.000 1.053 31 K CA -0.211 56.104 56.287 0.046 0.000 0.940 31 K CB 0.780 33.294 32.500 0.024 0.000 1.019 31 K HN 0.449 nan 8.250 nan 0.000 0.475 32 D N 3.459 123.885 120.400 0.042 0.000 2.146 32 D HA 0.047 4.663 4.640 -0.039 0.000 0.209 32 D C 0.091 176.533 176.300 0.237 0.000 0.973 32 D CA 1.108 55.200 54.000 0.152 0.000 0.860 32 D CB 0.190 41.123 40.800 0.221 0.000 1.015 32 D HN 0.497 nan 8.370 nan 0.000 0.465 33 F N -2.522 117.477 119.950 0.082 0.000 2.741 33 F HA 0.620 5.128 4.527 -0.031 0.000 0.311 33 F C -0.504 175.340 175.800 0.072 0.000 1.149 33 F CA -0.734 57.308 58.000 0.071 0.000 0.930 33 F CB 1.343 40.385 39.000 0.070 0.000 1.312 33 F HN 0.046 nan 8.300 nan 0.000 0.450 34 G N 1.056 109.947 108.800 0.152 0.000 2.358 34 G HA2 0.446 4.382 3.960 -0.039 0.000 0.303 34 G HA3 0.446 4.382 3.960 -0.039 0.000 0.303 34 G C -2.437 172.517 174.900 0.091 0.000 1.537 34 G CA -0.170 44.957 45.100 0.045 0.000 0.928 34 G HN 1.291 nan 8.290 nan 0.000 0.656 35 D N -1.204 119.252 120.400 0.092 0.000 3.603 35 D HA 0.346 4.963 4.640 -0.039 0.000 0.280 35 D C 1.190 177.520 176.300 0.049 0.000 1.435 35 D CA -0.613 53.430 54.000 0.071 0.000 1.005 35 D CB 0.213 41.065 40.800 0.086 0.000 1.321 35 D HN 0.385 nan 8.370 nan 0.000 0.639 36 R N -0.491 120.038 120.500 0.049 0.000 2.246 36 R HA 0.188 4.504 4.340 -0.039 0.000 0.199 36 R C 0.295 176.620 176.300 0.043 0.000 0.984 36 R CA 0.618 56.737 56.100 0.032 0.000 1.015 36 R CB 0.159 30.474 30.300 0.025 0.000 0.930 36 R HN 0.405 nan 8.270 nan 0.000 0.475 37 D N -0.782 119.667 120.400 0.082 0.000 2.380 37 D HA 0.078 4.695 4.640 -0.039 0.000 0.212 37 D C -0.340 176.082 176.300 0.202 0.000 1.021 37 D CA 0.682 54.752 54.000 0.115 0.000 0.884 37 D CB 0.616 41.487 40.800 0.118 0.000 1.001 37 D HN -0.027 nan 8.370 nan 0.000 0.506 38 F N 0.068 120.026 119.950 0.013 0.000 2.639 38 F HA 0.466 4.969 4.527 -0.041 0.000 0.320 38 F C -1.730 174.052 175.800 -0.031 0.000 1.128 38 F CA -0.723 57.283 58.000 0.010 0.000 1.037 38 F CB 1.395 40.426 39.000 0.052 0.000 1.288 38 F HN -0.166 nan 8.300 nan 0.000 0.463 39 A N 2.751 125.369 122.820 -0.337 0.000 2.566 39 A HA 0.934 5.230 4.320 -0.039 0.000 0.292 39 A C -1.161 175.951 177.584 -0.787 0.000 1.112 39 A CA -0.415 51.319 52.037 -0.505 0.000 0.707 39 A CB 1.741 20.553 19.000 -0.313 0.000 1.302 39 A HN 1.296 nan 8.150 nan 0.000 0.409 40 G N -0.245 107.907 108.800 -1.080 0.000 2.643 40 G HA2 0.704 4.641 3.960 -0.039 0.000 0.305 40 G HA3 0.704 4.641 3.960 -0.039 0.000 0.305 40 G C -0.659 174.078 174.900 -0.272 0.000 1.387 40 G CA 0.057 44.794 45.100 -0.605 0.000 0.982 40 G HN 1.852 nan 8.290 nan 0.000 0.501 41 V N -0.160 119.704 119.914 -0.083 0.000 3.074 41 V HA 0.984 5.081 4.120 -0.039 0.000 0.314 41 V C -0.404 175.795 176.094 0.175 0.000 1.117 41 V CA -1.404 60.925 62.300 0.048 0.000 1.014 41 V CB 1.966 33.827 31.823 0.063 0.000 1.057 41 V HN 1.166 nan 8.190 nan 0.000 0.438 42 R N 1.603 122.262 120.500 0.266 0.000 2.663 42 R HA 0.773 5.089 4.340 -0.039 0.000 0.267 42 R C -1.578 174.730 176.300 0.012 0.000 1.038 42 R CA -0.879 55.329 56.100 0.180 0.000 0.886 42 R CB 2.286 32.653 30.300 0.111 0.000 1.249 42 R HN 0.986 nan 8.270 nan 0.000 0.463 43 R N 2.007 122.391 120.500 -0.194 0.000 2.510 43 R HA 0.438 4.754 4.340 -0.039 0.000 0.287 43 R C -0.187 176.000 176.300 -0.189 0.000 1.084 43 R CA 0.539 56.408 56.100 -0.384 0.000 0.934 43 R CB 1.668 31.342 30.300 -1.045 0.000 1.201 43 R HN 1.053 nan 8.270 nan 0.000 0.431 44 G N 3.092 111.832 108.800 -0.101 0.000 2.547 44 G HA2 -0.322 3.614 3.960 -0.039 0.000 0.271 44 G HA3 -0.322 3.614 3.960 -0.039 0.000 0.271 44 G C -0.066 174.823 174.900 -0.018 0.000 1.209 44 G CA 0.367 45.437 45.100 -0.049 0.000 0.959 44 G HN 0.669 nan 8.290 nan 0.000 0.563 45 D N 0.787 121.187 120.400 -0.000 0.000 2.328 45 D HA 0.283 4.900 4.640 -0.039 0.000 0.226 45 D C 1.057 177.373 176.300 0.026 0.000 1.066 45 D CA 1.056 55.066 54.000 0.016 0.000 0.861 45 D CB -0.164 40.649 40.800 0.022 0.000 0.912 45 D HN 0.692 nan 8.370 nan 0.000 0.521 46 I N -2.991 117.594 120.570 0.025 0.000 2.797 46 I HA 0.536 4.682 4.170 -0.039 0.000 0.307 46 I C -0.344 175.808 176.117 0.057 0.000 1.033 46 I CA -1.062 60.266 61.300 0.047 0.000 1.071 46 I CB 2.016 40.061 38.000 0.074 0.000 1.255 46 I HN -0.410 nan 8.210 nan 0.000 0.445 47 R N 3.442 123.967 120.500 0.042 0.000 2.803 47 R HA 0.833 5.150 4.340 -0.039 0.000 0.276 47 R C -1.503 174.773 176.300 -0.040 0.000 0.978 47 R CA -0.942 55.178 56.100 0.032 0.000 0.939 47 R CB 2.202 32.510 30.300 0.013 0.000 1.179 47 R HN 0.602 nan 8.270 nan 0.000 0.472 48 L N 2.272 123.453 121.223 -0.070 0.000 2.408 48 L HA 0.474 4.790 4.340 -0.039 0.000 0.268 48 L C -0.696 176.067 176.870 -0.179 0.000 0.986 48 L CA -1.027 53.694 54.840 -0.198 0.000 0.820 48 L CB 1.870 43.717 42.059 -0.354 0.000 1.303 48 L HN 0.472 nan 8.230 nan 0.000 0.411 49 H N 3.185 122.162 119.070 -0.155 0.000 2.496 49 H HA 0.602 5.125 4.556 -0.054 0.000 0.342 49 H C -0.612 174.449 175.328 -0.444 0.000 1.170 49 H CA -0.553 55.332 56.048 -0.272 0.000 1.274 49 H CB 2.050 31.751 29.762 -0.102 0.000 1.538 49 H HN 0.361 nan 8.280 nan 0.000 0.542 50 I N 1.096 121.363 120.570 -0.504 0.000 2.439 50 I HA 0.146 4.292 4.170 -0.039 0.000 0.285 50 I C -0.061 175.663 176.117 -0.654 0.000 1.021 50 I CA -0.371 60.656 61.300 -0.455 0.000 1.091 50 I CB 1.633 39.431 38.000 -0.338 0.000 1.242 50 I HN 0.273 nan 8.210 nan 0.000 0.439 51 S N 5.820 121.247 115.700 -0.454 0.000 2.501 51 S HA 0.505 4.952 4.470 -0.039 0.000 0.301 51 S C -0.235 174.324 174.600 -0.069 0.000 1.096 51 S CA -0.687 57.342 58.200 -0.285 0.000 1.063 51 S CB 1.334 64.525 63.200 -0.013 0.000 1.042 51 S HN 0.625 nan 8.310 nan 0.000 0.494 52 R N 2.069 122.574 120.500 0.009 0.000 2.537 52 R HA 0.302 4.618 4.340 -0.039 0.000 0.280 52 R C -0.305 176.010 176.300 0.025 0.000 1.058 52 R CA 0.295 56.402 56.100 0.012 0.000 1.057 52 R CB 0.495 30.810 30.300 0.026 0.000 0.973 52 R HN 0.602 nan 8.270 nan 0.000 0.438 53 T N 1.606 116.162 114.554 0.003 0.000 2.893 53 T HA 0.211 4.538 4.350 -0.039 0.000 0.291 53 T C 0.264 174.924 174.700 -0.067 0.000 1.028 53 T CA -0.729 61.373 62.100 0.004 0.000 0.995 53 T CB 1.574 70.471 68.868 0.048 0.000 1.051 53 T HN 0.671 nan 8.240 nan 0.000 0.470 54 E N 1.459 121.542 120.200 -0.195 0.000 2.400 54 E HA 0.049 4.376 4.350 -0.039 0.000 0.195 54 E C -0.088 176.276 176.600 -0.393 0.000 1.012 54 E CA 0.393 56.590 56.400 -0.339 0.000 0.875 54 E CB 0.206 29.632 29.700 -0.456 0.000 0.859 54 E HN 0.596 nan 8.360 nan 0.000 0.498 55 H N 0.860 119.936 119.070 0.008 0.000 2.541 55 H HA 0.135 4.667 4.556 -0.040 0.000 0.316 55 H C 0.870 176.199 175.328 0.003 0.000 1.043 55 H CA -0.242 55.809 56.048 0.006 0.000 1.232 55 H CB 1.875 31.643 29.762 0.009 0.000 1.406 55 H HN -0.017 nan 8.280 nan 0.000 0.469 56 Q N 3.347 123.200 119.800 0.088 0.000 2.181 56 Q HA -0.106 4.211 4.340 -0.039 0.000 0.205 56 Q C 1.772 177.802 176.000 0.050 0.000 0.980 56 Q CA 1.221 57.051 55.803 0.045 0.000 0.862 56 Q CB -0.162 28.587 28.738 0.020 0.000 0.905 56 Q HN 0.801 nan 8.270 nan 0.000 0.429 57 I N -0.950 119.659 120.570 0.066 0.000 2.614 57 I HA -0.180 3.966 4.170 -0.039 0.000 0.258 57 I C 1.313 177.457 176.117 0.045 0.000 1.189 57 I CA 0.502 61.827 61.300 0.042 0.000 1.462 57 I CB 0.133 38.151 38.000 0.030 0.000 1.092 57 I HN 0.098 nan 8.210 nan 0.000 0.442 58 V N 1.290 121.246 119.914 0.069 0.000 2.358 58 V HA -0.239 3.858 4.120 -0.039 0.000 0.246 58 V C 2.696 178.819 176.094 0.050 0.000 1.047 58 V CA 1.890 64.228 62.300 0.063 0.000 1.035 58 V CB -0.933 30.947 31.823 0.094 0.000 0.658 58 V HN 0.575 nan 8.190 nan 0.000 0.452 59 A N -0.630 122.215 122.820 0.042 0.000 1.968 59 A HA -0.172 4.125 4.320 -0.039 0.000 0.217 59 A C 1.824 179.422 177.584 0.024 0.000 1.169 59 A CA 1.504 53.557 52.037 0.027 0.000 0.638 59 A CB -0.441 18.566 19.000 0.013 0.000 0.812 59 A HN 0.506 nan 8.150 nan 0.000 0.446 60 D N 0.041 120.453 120.400 0.020 0.000 2.378 60 D HA -0.014 4.603 4.640 -0.039 0.000 0.227 60 D C 0.562 176.882 176.300 0.033 0.000 1.012 60 D CA 0.469 54.478 54.000 0.015 0.000 0.905 60 D CB -0.063 40.742 40.800 0.007 0.000 0.895 60 D HN 0.450 nan 8.370 nan 0.000 0.532 61 N N -0.585 118.140 118.700 0.042 0.000 2.160 61 N HA 0.017 4.733 4.740 -0.039 0.000 0.226 61 N C -0.297 175.253 175.510 0.066 0.000 1.256 61 N CA 0.041 53.124 53.050 0.055 0.000 0.890 61 N CB 1.368 39.884 38.487 0.047 0.000 1.116 61 N HN -0.074 nan 8.380 nan 0.000 0.517 62 T N 1.134 115.723 114.554 0.059 0.000 2.889 62 T HA 0.423 4.749 4.350 -0.039 0.000 0.291 62 T C 0.404 175.150 174.700 0.077 0.000 0.995 62 T CA -0.138 62.000 62.100 0.063 0.000 1.092 62 T CB 1.443 70.338 68.868 0.044 0.000 0.954 62 T HN 0.173 nan 8.240 nan 0.000 0.506 63 S N 0.744 116.503 115.700 0.098 0.000 2.638 63 S HA 0.928 5.375 4.470 -0.039 0.000 0.274 63 S C -1.189 173.485 174.600 0.124 0.000 1.157 63 S CA -0.902 57.362 58.200 0.108 0.000 0.826 63 S CB 1.883 65.182 63.200 0.165 0.000 1.139 63 S HN 1.089 nan 8.310 nan 0.000 0.474 64 A N 0.158 123.025 122.820 0.079 0.000 2.599 64 A HA 0.747 5.043 4.320 -0.039 0.000 0.290 64 A C -2.171 175.451 177.584 0.062 0.000 1.101 64 A CA -0.762 51.357 52.037 0.136 0.000 0.674 64 A CB 0.946 19.958 19.000 0.021 0.000 1.277 64 A HN 0.801 nan 8.150 nan 0.000 0.419 65 W N 0.988 122.236 121.300 -0.086 0.000 2.656 65 W HA 0.578 5.212 4.660 -0.043 0.000 0.327 65 W C -1.497 174.930 176.519 -0.153 0.000 1.041 65 W CA -0.428 56.844 57.345 -0.121 0.000 1.229 65 W CB 1.909 31.303 29.460 -0.111 0.000 1.397 65 W HN 0.403 nan 8.180 nan 0.000 0.479 66 I N 2.510 123.010 120.570 -0.115 0.000 2.498 66 I HA 0.222 4.369 4.170 -0.039 0.000 0.290 66 I C -0.056 176.077 176.117 0.027 0.000 1.032 66 I CA -1.380 59.871 61.300 -0.082 0.000 1.073 66 I CB 1.766 39.620 38.000 -0.242 0.000 1.251 66 I HN 0.368 nan 8.210 nan 0.000 0.426 67 E N 4.806 125.061 120.200 0.091 0.000 2.227 67 E HA 0.555 4.882 4.350 -0.039 0.000 0.282 67 E C -0.574 176.103 176.600 0.127 0.000 1.015 67 E CA -0.516 55.951 56.400 0.111 0.000 0.823 67 E CB 2.264 32.018 29.700 0.090 0.000 1.081 67 E HN 0.464 nan 8.360 nan 0.000 0.396 68 V N -0.445 119.553 119.914 0.141 0.000 3.102 68 V HA 0.391 4.487 4.120 -0.039 0.000 0.312 68 V C 0.933 177.082 176.094 0.092 0.000 1.135 68 V CA -0.575 61.803 62.300 0.129 0.000 1.022 68 V CB 1.477 33.402 31.823 0.171 0.000 1.056 68 V HN 0.819 nan 8.190 nan 0.000 0.436 69 T N -2.371 112.220 114.554 0.062 0.000 2.985 69 T HA 0.067 4.393 4.350 -0.039 0.000 0.266 69 T C 0.440 175.168 174.700 0.045 0.000 1.076 69 T CA 1.554 63.681 62.100 0.044 0.000 1.135 69 T CB -0.219 68.664 68.868 0.025 0.000 0.890 69 T HN 0.872 nan 8.240 nan 0.000 0.480 70 D N 1.055 121.484 120.400 0.048 0.000 2.411 70 D HA 0.307 4.923 4.640 -0.039 0.000 0.239 70 D C -2.500 173.840 176.300 0.066 0.000 1.307 70 D CA -1.997 52.028 54.000 0.042 0.000 0.930 70 D CB 1.717 42.520 40.800 0.005 0.000 1.395 70 D HN -0.095 nan 8.370 nan 0.000 0.536 71 P HA -0.042 nan 4.420 nan 0.000 0.217 71 P C 0.589 177.987 177.300 0.164 0.000 1.150 71 P CA 1.020 64.292 63.100 0.287 0.000 0.832 71 P CB 0.575 32.477 31.700 0.337 0.000 0.787 72 D N -0.520 119.910 120.400 0.051 0.000 2.117 72 D HA -0.102 4.514 4.640 -0.039 0.000 0.198 72 D C 2.084 178.339 176.300 -0.075 0.000 0.982 72 D CA 1.375 55.347 54.000 -0.047 0.000 0.828 72 D CB -0.606 40.163 40.800 -0.051 0.000 0.967 72 D HN 0.036 nan 8.370 nan 0.000 0.464 73 A N 0.374 123.156 122.820 -0.064 0.000 1.933 73 A HA -0.109 4.187 4.320 -0.039 0.000 0.218 73 A C 2.005 179.482 177.584 -0.178 0.000 1.175 73 A CA 0.849 52.828 52.037 -0.097 0.000 0.628 73 A CB -0.609 18.344 19.000 -0.079 0.000 0.814 73 A HN 0.235 nan 8.150 nan 0.000 0.444 74 L N -0.882 120.218 121.223 -0.206 0.000 2.056 74 L HA -0.141 4.175 4.340 -0.039 0.000 0.207 74 L C 2.383 178.914 176.870 -0.564 0.000 1.078 74 L CA 2.442 57.007 54.840 -0.459 0.000 0.749 74 L CB -0.779 41.025 42.059 -0.425 0.000 0.901 74 L HN 0.628 nan 8.230 nan 0.000 0.433 75 H N 0.411 119.090 119.070 -0.652 0.000 2.352 75 H HA -0.234 4.298 4.556 -0.040 0.000 0.299 75 H C 2.007 177.089 175.328 -0.410 0.000 1.097 75 H CA 2.105 57.641 56.048 -0.852 0.000 1.311 75 H CB 0.069 29.258 29.762 -0.955 0.000 1.377 75 H HN 0.724 nan 8.280 nan 0.000 0.504 76 E N 0.364 120.504 120.200 -0.100 0.000 2.152 76 E HA -0.172 4.154 4.350 -0.039 0.000 0.192 76 E C 2.217 178.759 176.600 -0.098 0.000 0.983 76 E CA 1.109 57.479 56.400 -0.049 0.000 0.818 76 E CB -0.321 29.357 29.700 -0.036 0.000 0.758 76 E HN 0.661 nan 8.360 nan 0.000 0.467 77 E N 0.044 120.149 120.200 -0.157 0.000 2.051 77 E HA -0.196 4.130 4.350 -0.039 0.000 0.192 77 E C 1.493 178.105 176.600 0.020 0.000 0.991 77 E CA 1.446 57.780 56.400 -0.110 0.000 0.799 77 E CB -0.175 29.395 29.700 -0.218 0.000 0.748 77 E HN 0.436 nan 8.360 nan 0.000 0.449 78 W N 0.096 121.275 121.300 -0.202 0.000 2.678 78 W HA 0.259 4.894 4.660 -0.042 0.000 0.256 78 W C 2.182 178.553 176.519 -0.247 0.000 1.280 78 W CA 0.480 57.689 57.345 -0.227 0.000 1.345 78 W CB -0.656 28.649 29.460 -0.258 0.000 1.118 78 W HN 0.224 nan 8.180 nan 0.000 0.629 79 A N 1.064 123.827 122.820 -0.094 0.000 2.125 79 A HA -0.147 4.150 4.320 -0.039 0.000 0.219 79 A C 2.020 179.576 177.584 -0.048 0.000 1.156 79 A CA 1.031 52.990 52.037 -0.130 0.000 0.671 79 A CB -0.447 18.472 19.000 -0.134 0.000 0.794 79 A HN 0.212 nan 8.150 nan 0.000 0.459 80 R N -0.765 119.723 120.500 -0.020 0.000 2.299 80 R HA 0.259 4.575 4.340 -0.039 0.000 0.197 80 R C 1.209 177.498 176.300 -0.019 0.000 0.971 80 R CA 1.054 57.145 56.100 -0.015 0.000 1.030 80 R CB -0.511 29.784 30.300 -0.008 0.000 0.932 80 R HN 0.414 nan 8.270 nan 0.000 0.477 81 A N 0.499 123.304 122.820 -0.026 0.000 2.390 81 A HA 0.343 4.640 4.320 -0.039 0.000 0.225 81 A C 0.219 177.770 177.584 -0.054 0.000 1.232 81 A CA -0.161 51.848 52.037 -0.047 0.000 0.964 81 A CB 1.024 19.978 19.000 -0.075 0.000 1.064 81 A HN 0.012 nan 8.150 nan 0.000 0.525 82 V N 0.403 120.288 119.914 -0.048 0.000 2.604 82 V HA 0.476 4.572 4.120 -0.039 0.000 0.305 82 V C 0.477 176.557 176.094 -0.022 0.000 1.043 82 V CA -0.760 61.522 62.300 -0.029 0.000 0.888 82 V CB 1.668 33.469 31.823 -0.038 0.000 0.995 82 V HN 0.304 nan 8.190 nan 0.000 0.429 83 S N 2.247 117.941 115.700 -0.011 0.000 2.552 83 S HA 0.058 4.504 4.470 -0.039 0.000 0.289 83 S C 1.177 175.789 174.600 0.019 0.000 1.304 83 S CA 0.438 58.636 58.200 -0.004 0.000 1.063 83 S CB 0.675 63.867 63.200 -0.014 0.000 0.848 83 S HN 1.099 nan 8.310 nan 0.000 0.499 84 T N 0.646 115.216 114.554 0.027 0.000 3.105 84 T HA 0.217 4.543 4.350 -0.039 0.000 0.253 84 T C -0.105 174.649 174.700 0.090 0.000 1.047 84 T CA -0.304 61.830 62.100 0.058 0.000 0.944 84 T CB -0.177 68.723 68.868 0.053 0.000 1.016 84 T HN 0.537 nan 8.240 nan 0.000 0.544 85 D N 0.728 121.171 120.400 0.071 0.000 2.485 85 D HA 0.243 4.859 4.640 -0.039 0.000 0.229 85 D C 0.392 176.752 176.300 0.099 0.000 1.101 85 D CA -0.939 53.108 54.000 0.078 0.000 0.906 85 D CB 0.275 41.098 40.800 0.038 0.000 1.019 85 D HN 0.149 nan 8.370 nan 0.000 0.516 86 Y N 3.401 123.707 120.300 0.010 0.000 2.352 86 Y HA -0.060 4.466 4.550 -0.040 0.000 0.292 86 Y C 2.038 177.936 175.900 -0.004 0.000 1.136 86 Y CA 1.563 59.665 58.100 0.004 0.000 1.227 86 Y CB 0.134 38.607 38.460 0.021 0.000 0.991 86 Y HN 0.508 nan 8.280 nan 0.000 0.545 87 A N -0.698 122.161 122.820 0.065 0.000 2.121 87 A HA -0.111 4.186 4.320 -0.039 0.000 0.218 87 A C 0.718 178.266 177.584 -0.061 0.000 1.154 87 A CA 1.010 53.047 52.037 -0.000 0.000 0.679 87 A CB -0.541 18.484 19.000 0.041 0.000 0.795 87 A HN 0.383 nan 8.150 nan 0.000 0.458 88 D N 0.001 120.360 120.400 -0.068 0.000 2.365 88 D HA 0.206 4.823 4.640 -0.039 0.000 0.237 88 D C 0.102 176.322 176.300 -0.132 0.000 1.190 88 D CA 0.213 54.166 54.000 -0.078 0.000 0.867 88 D CB 0.630 41.398 40.800 -0.053 0.000 1.050 88 D HN -0.003 nan 8.370 nan 0.000 0.491 89 T N 1.719 116.195 114.554 -0.130 0.000 3.324 89 T HA -0.028 4.298 4.350 -0.039 0.000 0.250 89 T C 1.682 176.309 174.700 -0.121 0.000 1.059 89 T CA 0.355 62.363 62.100 -0.154 0.000 0.951 89 T CB -0.105 68.679 68.868 -0.139 0.000 1.030 89 T HN 0.452 nan 8.240 nan 0.000 0.576 90 S N -0.022 115.617 115.700 -0.103 0.000 2.522 90 S HA 0.342 4.788 4.470 -0.039 0.000 0.227 90 S C 1.123 175.660 174.600 -0.105 0.000 0.986 90 S CA 0.133 58.280 58.200 -0.088 0.000 0.929 90 S CB 0.269 63.429 63.200 -0.067 0.000 0.769 90 S HN 0.559 nan 8.310 nan 0.000 0.529 91 G N 0.956 109.676 108.800 -0.134 0.000 2.489 91 G HA2 0.530 4.467 3.960 -0.039 0.000 0.305 91 G HA3 0.530 4.467 3.960 -0.039 0.000 0.305 91 G C -3.438 171.332 174.900 -0.216 0.000 1.311 91 G CA -1.014 43.989 45.100 -0.163 0.000 0.813 91 G HN 0.104 nan 8.290 nan 0.000 0.480 92 P HA 0.544 nan 4.420 nan 0.000 0.272 92 P C -0.382 176.811 177.300 -0.179 0.000 1.230 92 P CA 0.257 63.145 63.100 -0.353 0.000 0.788 92 P CB 1.766 33.043 31.700 -0.705 0.000 0.949 93 A N 1.514 124.276 122.820 -0.096 0.000 2.586 93 A HA 0.697 4.993 4.320 -0.039 0.000 0.290 93 A C -1.481 176.237 177.584 0.224 0.000 1.086 93 A CA -0.691 51.368 52.037 0.037 0.000 0.665 93 A CB 1.454 20.458 19.000 0.006 0.000 1.279 93 A HN 0.588 nan 8.150 nan 0.000 0.423 94 M N 1.304 121.049 119.600 0.241 0.000 2.464 94 M HA 0.583 5.040 4.480 -0.039 0.000 0.308 94 M C 0.206 176.628 176.300 0.204 0.000 1.127 94 M CA -0.257 55.192 55.300 0.248 0.000 0.913 94 M CB 2.205 34.869 32.600 0.107 0.000 1.689 94 M HN 1.120 nan 8.290 nan 0.000 0.445 95 T N 1.249 115.850 114.554 0.078 0.000 2.849 95 T HA 0.642 4.968 4.350 -0.039 0.000 0.284 95 T C -2.575 172.245 174.700 0.200 0.000 1.004 95 T CA -1.311 60.786 62.100 -0.006 0.000 1.021 95 T CB 0.492 69.223 68.868 -0.228 0.000 1.013 95 T HN 0.474 nan 8.240 nan 0.000 0.527 96 P HA 0.238 nan 4.420 nan 0.000 0.274 96 P C -0.255 177.059 177.300 0.023 0.000 1.256 96 P CA -0.583 62.560 63.100 0.071 0.000 0.795 96 P CB 0.324 32.021 31.700 -0.005 0.000 1.038 97 V N 0.503 120.298 119.914 -0.199 0.000 2.655 97 V HA 0.458 4.555 4.120 -0.039 0.000 0.300 97 V C 1.228 177.327 176.094 0.009 0.000 1.044 97 V CA 1.113 63.390 62.300 -0.039 0.000 1.095 97 V CB 0.153 31.894 31.823 -0.137 0.000 0.952 97 V HN 0.950 nan 8.190 nan 0.000 0.485 98 G N 3.576 112.421 108.800 0.075 0.000 2.975 98 G HA2 0.620 4.556 3.960 -0.039 0.000 0.291 98 G HA3 0.620 4.556 3.960 -0.039 0.000 0.291 98 G C -1.340 173.608 174.900 0.080 0.000 1.334 98 G CA -0.443 44.693 45.100 0.059 0.000 0.843 98 G HN 0.482 nan 8.290 nan 0.000 0.548 99 E N -0.299 119.944 120.200 0.071 0.000 2.227 99 E HA 0.621 4.948 4.350 -0.039 0.000 0.268 99 E C -0.497 176.155 176.600 0.087 0.000 0.907 99 E CA -0.474 55.971 56.400 0.074 0.000 0.786 99 E CB 2.107 31.838 29.700 0.051 0.000 1.191 99 E HN 0.640 nan 8.360 nan 0.000 0.411 100 S N 0.699 116.455 115.700 0.094 0.000 2.697 100 S HA 0.494 4.940 4.470 -0.039 0.000 0.289 100 S C -2.269 172.370 174.600 0.065 0.000 1.149 100 S CA -1.235 57.023 58.200 0.097 0.000 0.850 100 S CB 1.616 64.909 63.200 0.155 0.000 1.151 100 S HN 0.082 nan 8.310 nan 0.000 0.491 101 P HA -0.009 nan 4.420 nan 0.000 0.218 101 P C 0.986 178.294 177.300 0.013 0.000 1.146 101 P CA 1.861 64.969 63.100 0.014 0.000 0.820 101 P CB -0.129 31.561 31.700 -0.015 0.000 0.778 102 A N -2.001 120.838 122.820 0.032 0.000 2.308 102 A HA 0.554 4.850 4.320 -0.039 0.000 0.217 102 A C 1.112 178.732 177.584 0.060 0.000 1.216 102 A CA 0.727 52.786 52.037 0.036 0.000 0.864 102 A CB -0.392 18.633 19.000 0.041 0.000 0.902 102 A HN 0.332 nan 8.150 nan 0.000 0.499 103 G N -0.600 108.241 108.800 0.069 0.000 2.396 103 G HA2 -0.059 3.877 3.960 -0.039 0.000 0.254 103 G HA3 -0.059 3.877 3.960 -0.039 0.000 0.254 103 G C -0.593 174.364 174.900 0.096 0.000 1.248 103 G CA -0.746 44.397 45.100 0.071 0.000 1.033 103 G HN 0.482 nan 8.290 nan 0.000 0.502 104 R N 1.159 121.715 120.500 0.093 0.000 2.489 104 R HA 0.492 4.809 4.340 -0.039 0.000 0.287 104 R C 0.496 176.893 176.300 0.162 0.000 1.053 104 R CA 0.941 57.108 56.100 0.112 0.000 1.036 104 R CB 0.481 30.836 30.300 0.093 0.000 0.966 104 R HN 0.830 nan 8.270 nan 0.000 0.432 105 E N 2.058 122.373 120.200 0.191 0.000 2.437 105 E HA 0.528 4.854 4.350 -0.039 0.000 0.280 105 E C -1.290 175.498 176.600 0.313 0.000 1.044 105 E CA -0.984 55.555 56.400 0.232 0.000 0.826 105 E CB 1.050 30.868 29.700 0.195 0.000 1.358 105 E HN 0.367 nan 8.360 nan 0.000 0.459 106 F N -0.751 119.298 119.950 0.165 0.000 2.664 106 F HA 0.962 5.467 4.527 -0.038 0.000 0.317 106 F C -1.478 174.371 175.800 0.080 0.000 1.108 106 F CA -1.022 57.052 58.000 0.123 0.000 0.957 106 F CB 1.265 40.401 39.000 0.227 0.000 1.365 106 F HN 0.757 nan 8.300 nan 0.000 0.475 107 A N 0.906 123.724 122.820 -0.004 0.000 2.423 107 A HA 0.855 5.151 4.320 -0.039 0.000 0.304 107 A C -1.828 175.826 177.584 0.116 0.000 1.104 107 A CA -0.927 50.972 52.037 -0.230 0.000 0.757 107 A CB 1.771 20.347 19.000 -0.706 0.000 1.313 107 A HN 0.895 nan 8.150 nan 0.000 0.423 108 V N 1.393 121.412 119.914 0.175 0.000 2.540 108 V HA 0.550 4.646 4.120 -0.039 0.000 0.302 108 V C 0.073 176.280 176.094 0.189 0.000 1.035 108 V CA -0.628 61.821 62.300 0.248 0.000 0.873 108 V CB 1.623 33.596 31.823 0.252 0.000 0.992 108 V HN 0.907 nan 8.190 nan 0.000 0.428 109 R N 3.292 123.905 120.500 0.189 0.000 2.265 109 R HA 0.419 4.736 4.340 -0.039 0.000 0.328 109 R C -0.632 175.561 176.300 -0.178 0.000 0.969 109 R CA -0.564 55.561 56.100 0.041 0.000 0.832 109 R CB 0.987 31.260 30.300 -0.045 0.000 1.139 109 R HN 0.944 nan 8.270 nan 0.000 0.457 110 D N 4.740 125.014 120.400 -0.211 0.000 2.383 110 D HA 0.170 4.786 4.640 -0.039 0.000 0.248 110 D C -1.853 174.123 176.300 -0.540 0.000 1.170 110 D CA -2.117 51.538 54.000 -0.576 0.000 0.977 110 D CB 0.643 41.349 40.800 -0.157 0.000 1.120 110 D HN 0.210 nan 8.370 nan 0.000 0.481 111 P HA -0.003 nan 4.420 nan 0.000 0.220 111 P C 0.989 178.161 177.300 -0.213 0.000 1.148 111 P CA 1.805 64.667 63.100 -0.398 0.000 0.803 111 P CB -0.047 31.443 31.700 -0.350 0.000 0.782 112 A N -0.908 121.824 122.820 -0.145 0.000 2.067 112 A HA 0.341 4.638 4.320 -0.039 0.000 0.217 112 A C 1.812 179.358 177.584 -0.063 0.000 1.156 112 A CA 1.368 53.362 52.037 -0.071 0.000 0.683 112 A CB -1.112 17.875 19.000 -0.021 0.000 0.808 112 A HN 0.271 nan 8.150 nan 0.000 0.455 113 G N -1.390 107.362 108.800 -0.080 0.000 2.192 113 G HA2 -0.179 3.757 3.960 -0.039 0.000 0.193 113 G HA3 -0.179 3.757 3.960 -0.039 0.000 0.193 113 G C -0.093 174.799 174.900 -0.013 0.000 0.999 113 G CA -0.073 44.991 45.100 -0.060 0.000 0.659 113 G HN 0.437 nan 8.290 nan 0.000 0.503 114 N N 0.017 118.729 118.700 0.020 0.000 2.508 114 N HA 0.352 5.068 4.740 -0.039 0.000 0.264 114 N C -0.277 175.280 175.510 0.078 0.000 1.216 114 N CA 0.685 53.772 53.050 0.061 0.000 0.943 114 N CB 1.765 40.310 38.487 0.098 0.000 1.113 114 N HN 0.329 nan 8.380 nan 0.000 0.447 115 C N 3.029 122.371 119.300 0.070 0.000 2.271 115 C HA 0.502 4.939 4.460 -0.039 0.000 0.323 115 C C -0.414 174.560 174.990 -0.026 0.000 1.245 115 C CA -0.392 58.650 59.018 0.039 0.000 1.548 115 C CB -0.853 26.918 27.740 0.051 0.000 2.214 115 C HN 0.392 nan 8.230 nan 0.000 0.477 116 V N 7.576 127.467 119.914 -0.037 0.000 2.448 116 V HA 0.466 4.562 4.120 -0.039 0.000 0.295 116 V C -0.094 175.750 176.094 -0.417 0.000 1.025 116 V CA -0.439 61.772 62.300 -0.149 0.000 0.859 116 V CB 1.299 33.176 31.823 0.091 0.000 0.988 116 V HN 0.813 nan 8.190 nan 0.000 0.431 117 H N 4.320 122.901 119.070 -0.815 0.000 2.473 117 H HA 0.417 4.949 4.556 -0.040 0.000 0.327 117 H C -1.271 173.525 175.328 -0.886 0.000 1.105 117 H CA -0.229 55.295 56.048 -0.873 0.000 1.280 117 H CB 1.516 30.406 29.762 -1.453 0.000 1.450 117 H HN 0.481 nan 8.280 nan 0.000 0.492 118 F N 1.532 121.218 119.950 -0.441 0.000 2.332 118 F HA 0.187 4.690 4.527 -0.039 0.000 0.368 118 F C 0.768 176.458 175.800 -0.183 0.000 1.110 118 F CA -0.316 57.464 58.000 -0.368 0.000 1.087 118 F CB 1.769 40.295 39.000 -0.789 0.000 1.235 118 F HN 0.325 nan 8.300 nan 0.000 0.470 119 T N 2.429 117.044 114.554 0.101 0.000 2.887 119 T HA 0.757 5.084 4.350 -0.039 0.000 0.288 119 T C -0.416 174.377 174.700 0.154 0.000 1.021 119 T CA -0.667 61.530 62.100 0.162 0.000 1.000 119 T CB 1.091 70.107 68.868 0.248 0.000 1.034 119 T HN 0.668 nan 8.240 nan 0.000 0.467 120 A N 2.137 125.042 122.820 0.141 0.000 2.511 120 A HA 0.610 4.906 4.320 -0.039 0.000 0.242 120 A C 0.737 178.376 177.584 0.091 0.000 1.069 120 A CA 0.331 52.434 52.037 0.109 0.000 0.763 120 A CB -0.413 18.642 19.000 0.092 0.000 1.001 120 A HN 1.103 nan 8.150 nan 0.000 0.498 121 G N 0.654 109.501 108.800 0.077 0.000 2.733 121 G HA2 0.622 4.558 3.960 -0.039 0.000 0.288 121 G HA3 0.622 4.558 3.960 -0.039 0.000 0.288 121 G C -0.824 174.103 174.900 0.046 0.000 1.373 121 G CA -0.031 45.105 45.100 0.061 0.000 0.895 121 G HN 1.079 nan 8.290 nan 0.000 0.479 122 E N 0.000 120.221 120.200 0.035 0.000 2.725 122 E HA 0.000 4.326 4.350 -0.039 0.000 0.291 122 E CA 0.000 56.416 56.400 0.027 0.000 0.976 122 E CB 0.000 29.713 29.700 0.022 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440