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 3kmt_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFNDRVIVKK SPLGGYGVFA RKSFEKGELV EECLCIVRHN DDWGTALEDY DATA SEQUENCE LFSRKNMSAM ALGFGAIFNH SKDPNARHEL TAGLKRMRIF TIKPIAIGEE DATA SEQUENCE ITISYGDDYW LSRPRLTQN 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 0.000 176.534 176.300 0.390 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.057 0.000 1.302 2 F N 1.560 121.710 119.950 0.334 0.000 2.770 2 F HA 0.858 5.451 4.527 0.111 0.000 0.313 2 F C -1.436 174.526 175.800 0.270 0.000 1.154 2 F CA -0.821 57.351 58.000 0.287 0.000 0.923 2 F CB 0.948 40.020 39.000 0.120 0.000 1.301 2 F HN 0.601 nan 8.300 nan 0.000 0.449 3 N N -1.086 117.829 118.700 0.359 0.000 3.479 3 N HA 0.424 5.218 4.740 0.091 0.000 0.336 3 N C 0.031 175.689 175.510 0.247 0.000 1.623 3 N CA -0.070 53.126 53.050 0.243 0.000 0.759 3 N CB -0.246 38.343 38.487 0.170 0.000 2.016 3 N HN 0.767 nan 8.380 nan 0.000 0.637 4 D N -1.224 119.265 120.400 0.148 0.000 2.263 4 D HA -0.092 4.603 4.640 0.091 0.000 0.208 4 D C 1.404 177.733 176.300 0.049 0.000 0.971 4 D CA 1.768 55.825 54.000 0.095 0.000 0.867 4 D CB -0.428 40.408 40.800 0.060 0.000 0.929 4 D HN 0.631 nan 8.370 nan 0.000 0.492 5 R N -1.046 119.488 120.500 0.057 0.000 2.469 5 R HA 0.352 4.746 4.340 0.091 0.000 0.250 5 R C 0.417 176.800 176.300 0.138 0.000 0.909 5 R CA 0.511 56.651 56.100 0.066 0.000 1.050 5 R CB 0.203 30.588 30.300 0.142 0.000 1.256 5 R HN 0.505 nan 8.270 nan 0.000 0.550 6 V N -1.590 118.334 119.914 0.016 0.000 3.159 6 V HA 0.709 4.884 4.120 0.091 0.000 0.308 6 V C -0.953 175.100 176.094 -0.068 0.000 1.190 6 V CA -1.202 61.060 62.300 -0.062 0.000 1.037 6 V CB 2.392 34.034 31.823 -0.300 0.000 1.060 6 V HN 0.169 nan 8.190 nan 0.000 0.437 7 I N 1.312 121.899 120.570 0.029 0.000 2.752 7 I HA 0.662 4.886 4.170 0.091 0.000 0.295 7 I C -1.241 175.012 176.117 0.227 0.000 1.219 7 I CA -0.840 60.561 61.300 0.170 0.000 1.030 7 I CB 2.309 40.401 38.000 0.153 0.000 1.259 7 I HN 0.659 nan 8.210 nan 0.000 0.423 8 V N 7.317 127.394 119.914 0.272 0.000 2.498 8 V HA 0.496 4.670 4.120 0.091 0.000 0.279 8 V C -0.043 176.180 176.094 0.215 0.000 1.048 8 V CA -0.121 62.330 62.300 0.252 0.000 0.967 8 V CB 1.259 33.161 31.823 0.132 0.000 0.988 8 V HN 0.686 nan 8.190 nan 0.000 0.473 9 K N 2.190 122.790 120.400 0.334 0.000 2.522 9 K HA 0.637 5.012 4.320 0.091 0.000 0.275 9 K C -0.481 176.360 176.600 0.401 0.000 1.006 9 K CA -1.024 55.373 56.287 0.183 0.000 0.890 9 K CB 1.547 33.838 32.500 -0.348 0.000 1.475 9 K HN 0.512 nan 8.250 nan 0.000 0.441 10 K N 0.839 121.385 120.400 0.243 0.000 2.448 10 K HA 0.147 4.521 4.320 0.091 0.000 0.278 10 K C -0.006 176.738 176.600 0.240 0.000 1.009 10 K CA 0.110 56.499 56.287 0.169 0.000 0.995 10 K CB 0.856 33.372 32.500 0.027 0.000 0.917 10 K HN 0.537 nan 8.250 nan 0.000 0.481 11 S N 2.524 118.384 115.700 0.265 0.000 2.501 11 S HA 0.596 5.120 4.470 0.091 0.000 0.301 11 S C -1.928 172.771 174.600 0.165 0.000 1.096 11 S CA -1.489 56.903 58.200 0.321 0.000 1.063 11 S CB 1.636 64.998 63.200 0.271 0.000 1.042 11 S HN 0.465 nan 8.310 nan 0.000 0.494 12 P HA 0.073 nan 4.420 nan 0.000 0.226 12 P C 1.002 178.339 177.300 0.062 0.000 1.153 12 P CA 0.688 63.840 63.100 0.086 0.000 0.777 12 P CB 0.083 31.832 31.700 0.082 0.000 0.794 13 L N -2.426 118.838 121.223 0.068 0.000 2.240 13 L HA 0.191 4.586 4.340 0.091 0.000 0.211 13 L C 0.960 177.872 176.870 0.071 0.000 1.106 13 L CA 0.621 55.489 54.840 0.047 0.000 0.793 13 L CB -0.709 41.367 42.059 0.029 0.000 0.927 13 L HN 0.054 nan 8.230 nan 0.000 0.446 14 G N -1.408 107.441 108.800 0.081 0.000 2.326 14 G HA2 0.359 4.374 3.960 0.091 0.000 0.299 14 G HA3 0.359 4.374 3.960 0.091 0.000 0.299 14 G C 0.036 174.982 174.900 0.077 0.000 1.643 14 G CA -0.619 44.528 45.100 0.078 0.000 0.916 14 G HN 0.369 nan 8.290 nan 0.000 0.700 15 G N 1.052 109.864 108.800 0.021 0.000 2.634 15 G HA2 -0.065 3.950 3.960 0.091 0.000 0.309 15 G HA3 -0.065 3.950 3.960 0.091 0.000 0.309 15 G C 0.253 175.134 174.900 -0.032 0.000 1.265 15 G CA 1.040 46.111 45.100 -0.048 0.000 0.998 15 G HN 1.645 nan 8.290 nan 0.000 0.551 16 Y N 1.171 121.556 120.300 0.142 0.000 2.376 16 Y HA 0.594 5.204 4.550 0.101 0.000 0.325 16 Y C 1.132 177.134 175.900 0.170 0.000 1.199 16 Y CA 0.259 58.459 58.100 0.166 0.000 1.206 16 Y CB 1.728 40.276 38.460 0.147 0.000 1.229 16 Y HN 0.946 nan 8.280 nan 0.000 0.480 17 G N -0.010 109.042 108.800 0.420 0.000 2.708 17 G HA2 0.571 4.585 3.960 0.091 0.000 0.289 17 G HA3 0.571 4.585 3.960 0.091 0.000 0.289 17 G C -2.107 172.855 174.900 0.103 0.000 1.416 17 G CA -0.828 44.371 45.100 0.164 0.000 0.829 17 G HN 0.415 nan 8.290 nan 0.000 0.480 18 V N 0.533 120.306 119.914 -0.236 0.000 2.398 18 V HA 0.610 4.784 4.120 0.091 0.000 0.286 18 V C -0.850 175.054 176.094 -0.317 0.000 1.026 18 V CA -0.357 61.791 62.300 -0.253 0.000 0.868 18 V CB 0.667 32.020 31.823 -0.783 0.000 0.982 18 V HN 0.514 nan 8.190 nan 0.000 0.443 19 F N 1.936 121.867 119.950 -0.030 0.000 2.538 19 F HA 0.765 5.341 4.527 0.082 0.000 0.325 19 F C 0.619 176.452 175.800 0.056 0.000 1.066 19 F CA -0.943 57.074 58.000 0.029 0.000 0.946 19 F CB 1.600 40.624 39.000 0.040 0.000 1.199 19 F HN 0.529 nan 8.300 nan 0.000 0.473 20 A N 2.008 125.000 122.820 0.286 0.000 2.409 20 A HA 0.385 4.759 4.320 0.091 0.000 0.262 20 A C 0.850 178.565 177.584 0.218 0.000 1.113 20 A CA -0.355 51.878 52.037 0.326 0.000 0.790 20 A CB 0.335 19.579 19.000 0.406 0.000 1.046 20 A HN 0.968 nan 8.150 nan 0.000 0.496 21 R N 0.596 121.189 120.500 0.156 0.000 2.334 21 R HA 0.086 4.480 4.340 0.091 0.000 0.212 21 R C 0.244 176.537 176.300 -0.012 0.000 0.897 21 R CA 0.718 56.853 56.100 0.057 0.000 1.056 21 R CB 0.176 30.501 30.300 0.042 0.000 1.046 21 R HN 0.862 nan 8.270 nan 0.000 0.513 22 K N -0.984 119.373 120.400 -0.073 0.000 2.495 22 K HA 0.315 4.690 4.320 0.091 0.000 0.268 22 K C -0.948 175.498 176.600 -0.257 0.000 1.008 22 K CA -0.732 55.435 56.287 -0.200 0.000 0.882 22 K CB 1.735 34.043 32.500 -0.320 0.000 1.443 22 K HN -0.238 nan 8.250 nan 0.000 0.447 23 S N 0.523 116.096 115.700 -0.211 0.000 2.548 23 S HA 0.415 4.940 4.470 0.091 0.000 0.277 23 S C -1.124 173.331 174.600 -0.242 0.000 1.315 23 S CA -0.524 57.608 58.200 -0.114 0.000 1.050 23 S CB -0.281 62.887 63.200 -0.054 0.000 0.918 23 S HN 0.368 nan 8.310 nan 0.000 0.497 24 F N 2.650 122.613 119.950 0.021 0.000 2.495 24 F HA 0.489 5.061 4.527 0.074 0.000 0.327 24 F C 0.625 176.439 175.800 0.023 0.000 1.103 24 F CA -0.820 57.194 58.000 0.024 0.000 0.949 24 F CB 1.621 40.636 39.000 0.026 0.000 1.142 24 F HN 0.458 nan 8.300 nan 0.000 0.457 25 E N 1.336 121.670 120.200 0.224 0.000 2.254 25 E HA 0.205 4.610 4.350 0.091 0.000 0.261 25 E C -0.560 176.125 176.600 0.142 0.000 1.051 25 E CA -0.931 55.551 56.400 0.136 0.000 0.902 25 E CB 1.245 30.998 29.700 0.090 0.000 1.168 25 E HN 0.437 nan 8.360 nan 0.000 0.423 26 K N -0.210 120.243 120.400 0.087 0.000 2.448 26 K HA 0.148 4.522 4.320 0.091 0.000 0.278 26 K C 0.686 177.329 176.600 0.070 0.000 1.009 26 K CA 1.045 57.371 56.287 0.064 0.000 0.995 26 K CB 0.018 32.538 32.500 0.033 0.000 0.917 26 K HN 0.648 nan 8.250 nan 0.000 0.481 27 G N 2.392 111.235 108.800 0.072 0.000 2.159 27 G HA2 -0.287 3.728 3.960 0.091 0.000 0.256 27 G HA3 -0.287 3.728 3.960 0.091 0.000 0.256 27 G C -0.052 174.972 174.900 0.207 0.000 0.977 27 G CA 0.379 45.525 45.100 0.076 0.000 0.652 27 G HN 0.702 nan 8.290 nan 0.000 0.531 28 E N -0.231 120.111 120.200 0.236 0.000 2.331 28 E HA 0.493 4.898 4.350 0.091 0.000 0.272 28 E C 0.409 177.180 176.600 0.285 0.000 1.036 28 E CA -0.948 55.630 56.400 0.297 0.000 0.864 28 E CB 0.638 30.550 29.700 0.354 0.000 1.035 28 E HN 0.281 nan 8.360 nan 0.000 0.408 29 L N 4.942 126.283 121.223 0.197 0.000 2.410 29 L HA 0.007 4.401 4.340 0.091 0.000 0.273 29 L C 0.218 177.030 176.870 -0.097 0.000 1.144 29 L CA 0.454 55.157 54.840 -0.228 0.000 0.863 29 L CB 1.169 43.078 42.059 -0.249 0.000 1.140 29 L HN 0.537 nan 8.230 nan 0.000 0.463 30 V N 2.990 122.739 119.914 -0.275 0.000 2.672 30 V HA 0.262 4.437 4.120 0.091 0.000 0.242 30 V C 0.261 176.316 176.094 -0.066 0.000 1.059 30 V CA 0.869 63.053 62.300 -0.193 0.000 1.081 30 V CB -0.133 31.462 31.823 -0.380 0.000 0.752 30 V HN 0.907 nan 8.190 nan 0.000 0.472 31 E N -0.388 119.722 120.200 -0.150 0.000 2.378 31 E HA 0.416 4.820 4.350 0.091 0.000 0.283 31 E C -1.137 175.399 176.600 -0.107 0.000 0.979 31 E CA -0.519 55.865 56.400 -0.028 0.000 0.795 31 E CB 1.900 31.701 29.700 0.169 0.000 1.221 31 E HN 0.258 nan 8.360 nan 0.000 0.428 32 E N 3.172 123.348 120.200 -0.039 0.000 2.241 32 E HA 0.609 5.014 4.350 0.091 0.000 0.263 32 E C -1.465 175.141 176.600 0.011 0.000 0.882 32 E CA -0.805 55.563 56.400 -0.055 0.000 0.769 32 E CB 0.882 30.542 29.700 -0.067 0.000 1.185 32 E HN 0.775 nan 8.360 nan 0.000 0.415 33 C N 2.638 121.943 119.300 0.009 0.000 2.994 33 C HA 0.651 5.166 4.460 0.091 0.000 0.304 33 C C -0.275 174.722 174.990 0.011 0.000 1.273 33 C CA -1.147 57.889 59.018 0.030 0.000 1.537 33 C CB -0.092 27.688 27.740 0.066 0.000 2.001 33 C HN 0.731 nan 8.230 nan 0.000 0.471 34 L N 1.039 122.273 121.223 0.018 0.000 2.436 34 L HA 0.538 4.932 4.340 0.091 0.000 0.265 34 L C 0.063 176.951 176.870 0.029 0.000 1.168 34 L CA 0.121 54.972 54.840 0.019 0.000 0.815 34 L CB 0.710 42.782 42.059 0.022 0.000 1.109 34 L HN 0.850 nan 8.230 nan 0.000 0.462 35 C N 2.485 121.808 119.300 0.038 0.000 2.634 35 C HA 0.555 5.070 4.460 0.091 0.000 0.313 35 C C 0.013 175.065 174.990 0.102 0.000 1.198 35 C CA -0.870 58.187 59.018 0.065 0.000 1.605 35 C CB 1.490 29.257 27.740 0.045 0.000 2.196 35 C HN 0.522 nan 8.230 nan 0.000 0.486 36 I N 2.478 123.146 120.570 0.164 0.000 2.331 36 I HA 0.469 4.694 4.170 0.091 0.000 0.292 36 I C -0.579 175.746 176.117 0.346 0.000 0.998 36 I CA -0.111 61.323 61.300 0.224 0.000 1.267 36 I CB 1.033 39.191 38.000 0.263 0.000 1.386 36 I HN 0.302 nan 8.210 nan 0.000 0.476 37 V N 7.127 127.208 119.914 0.278 0.000 2.540 37 V HA 0.647 4.821 4.120 0.091 0.000 0.302 37 V C -0.047 176.231 176.094 0.306 0.000 1.035 37 V CA -0.726 61.769 62.300 0.326 0.000 0.873 37 V CB 1.757 33.688 31.823 0.181 0.000 0.992 37 V HN 0.673 nan 8.190 nan 0.000 0.428 38 R N 0.874 121.650 120.500 0.461 0.000 2.764 38 R HA 0.416 4.810 4.340 0.091 0.000 0.270 38 R C -0.671 175.862 176.300 0.389 0.000 1.014 38 R CA -0.937 55.317 56.100 0.258 0.000 0.904 38 R CB 1.298 31.515 30.300 -0.138 0.000 1.236 38 R HN 0.894 nan 8.270 nan 0.000 0.466 39 H N 2.084 121.249 119.070 0.159 0.000 3.038 39 H HA -0.013 4.598 4.556 0.091 0.000 0.338 39 H C 0.596 176.098 175.328 0.290 0.000 1.041 39 H CA 0.773 56.921 56.048 0.167 0.000 1.394 39 H CB 0.824 30.631 29.762 0.076 0.000 1.357 39 H HN 0.377 nan 8.280 nan 0.000 0.600 40 N N 3.593 122.224 118.700 -0.114 0.000 2.096 40 N HA -0.188 4.607 4.740 0.091 0.000 0.195 40 N C 0.815 176.532 175.510 0.346 0.000 1.017 40 N CA 1.525 54.642 53.050 0.112 0.000 0.870 40 N CB -0.077 38.354 38.487 -0.092 0.000 1.024 40 N HN 0.638 nan 8.380 nan 0.000 0.434 41 D N 0.538 121.213 120.400 0.458 0.000 2.363 41 D HA -0.040 4.654 4.640 0.091 0.000 0.220 41 D C 0.311 176.736 176.300 0.207 0.000 0.994 41 D CA 0.532 54.727 54.000 0.325 0.000 0.890 41 D CB -0.123 40.844 40.800 0.278 0.000 0.906 41 D HN 0.241 nan 8.370 nan 0.000 0.530 42 D N -1.115 119.387 120.400 0.170 0.000 2.328 42 D HA 0.006 4.701 4.640 0.091 0.000 0.221 42 D C 0.855 177.018 176.300 -0.229 0.000 1.072 42 D CA -0.038 53.911 54.000 -0.085 0.000 0.850 42 D CB -0.246 40.426 40.800 -0.214 0.000 0.922 42 D HN 0.356 nan 8.370 nan 0.000 0.516 43 W N 1.456 122.781 121.300 0.041 0.000 3.353 43 W HA 0.353 5.067 4.660 0.089 0.000 0.304 43 W C 1.668 178.198 176.519 0.017 0.000 1.273 43 W CA 0.196 57.556 57.345 0.026 0.000 1.773 43 W CB 0.037 29.512 29.460 0.025 0.000 1.095 43 W HN -0.009 nan 8.180 nan 0.000 0.676 44 G N 1.328 110.223 108.800 0.158 0.000 2.582 44 G HA2 -0.409 3.605 3.960 0.091 0.000 0.288 44 G HA3 -0.409 3.605 3.960 0.091 0.000 0.288 44 G C 0.949 175.920 174.900 0.118 0.000 1.247 44 G CA 1.708 46.872 45.100 0.106 0.000 0.972 44 G HN 0.358 nan 8.290 nan 0.000 0.557 45 T N -2.950 111.658 114.554 0.089 0.000 2.975 45 T HA 0.615 5.020 4.350 0.091 0.000 0.261 45 T C 2.422 177.169 174.700 0.079 0.000 0.984 45 T CA 1.455 63.596 62.100 0.068 0.000 0.911 45 T CB 0.246 69.137 68.868 0.038 0.000 1.127 45 T HN 1.914 nan 8.240 nan 0.000 0.514 46 A N 2.213 125.091 122.820 0.097 0.000 1.917 46 A HA 0.139 4.514 4.320 0.091 0.000 0.219 46 A C 1.901 179.569 177.584 0.140 0.000 1.182 46 A CA 1.344 53.442 52.037 0.103 0.000 0.633 46 A CB -0.770 18.285 19.000 0.092 0.000 0.819 46 A HN 0.580 nan 8.150 nan 0.000 0.448 47 L N -1.063 120.255 121.223 0.157 0.000 2.965 47 L HA 0.178 4.573 4.340 0.091 0.000 0.254 47 L C 1.579 178.508 176.870 0.098 0.000 1.220 47 L CA -0.004 54.947 54.840 0.186 0.000 1.023 47 L CB 0.233 42.362 42.059 0.116 0.000 1.355 47 L HN 0.312 nan 8.230 nan 0.000 0.545 48 E N 1.324 121.548 120.200 0.039 0.000 2.130 48 E HA -0.247 4.157 4.350 0.091 0.000 0.196 48 E C 1.181 177.686 176.600 -0.159 0.000 0.998 48 E CA 1.702 58.060 56.400 -0.071 0.000 0.806 48 E CB 0.146 29.799 29.700 -0.078 0.000 0.738 48 E HN 0.361 nan 8.360 nan 0.000 0.459 49 D N -1.557 118.743 120.400 -0.167 0.000 2.340 49 D HA -0.024 4.670 4.640 0.091 0.000 0.220 49 D C 0.700 176.738 176.300 -0.436 0.000 1.039 49 D CA 0.368 54.192 54.000 -0.294 0.000 0.866 49 D CB 0.075 40.666 40.800 -0.349 0.000 0.913 49 D HN 0.366 nan 8.370 nan 0.000 0.523 50 Y N 0.250 120.421 120.300 -0.215 0.000 2.559 50 Y HA 0.228 4.833 4.550 0.090 0.000 0.279 50 Y C 1.226 176.815 175.900 -0.517 0.000 1.117 50 Y CA -0.248 57.663 58.100 -0.314 0.000 1.263 50 Y CB 0.186 38.542 38.460 -0.173 0.000 1.230 50 Y HN -0.205 nan 8.280 nan 0.000 0.528 51 L N 0.818 121.859 121.223 -0.302 0.000 2.506 51 L HA -0.008 4.387 4.340 0.091 0.000 0.281 51 L C -0.924 175.629 176.870 -0.528 0.000 1.228 51 L CA 0.372 54.961 54.840 -0.418 0.000 0.850 51 L CB 0.084 41.844 42.059 -0.499 0.000 1.110 51 L HN -0.005 nan 8.230 nan 0.000 0.496 52 F N 0.640 120.469 119.950 -0.202 0.000 2.450 52 F HA 0.500 5.081 4.527 0.090 0.000 0.332 52 F C 0.409 176.139 175.800 -0.116 0.000 1.093 52 F CA -0.246 57.688 58.000 -0.112 0.000 1.003 52 F CB 1.970 40.945 39.000 -0.042 0.000 1.151 52 F HN 0.341 nan 8.300 nan 0.000 0.474 53 S N 2.940 118.698 115.700 0.096 0.000 2.549 53 S HA 0.713 5.238 4.470 0.091 0.000 0.280 53 S C -1.350 173.277 174.600 0.045 0.000 1.109 53 S CA -0.739 57.477 58.200 0.027 0.000 0.905 53 S CB 1.456 64.632 63.200 -0.039 0.000 1.081 53 S HN 0.775 nan 8.310 nan 0.000 0.477 54 R N 2.024 122.538 120.500 0.024 0.000 2.515 54 R HA 0.535 4.930 4.340 0.091 0.000 0.291 54 R C 0.351 176.653 176.300 0.002 0.000 1.046 54 R CA 0.428 56.540 56.100 0.020 0.000 0.914 54 R CB 0.816 31.131 30.300 0.024 0.000 1.191 54 R HN 1.076 nan 8.270 nan 0.000 0.435 55 K N 2.678 123.078 120.400 -0.001 0.000 1.791 55 K HA -0.341 4.033 4.320 0.091 0.000 0.140 55 K C 0.341 176.917 176.600 -0.039 0.000 1.312 55 K CA 2.065 58.347 56.287 -0.008 0.000 0.382 55 K CB -2.210 30.291 32.500 0.002 0.000 0.635 55 K HN 0.937 nan 8.250 nan 0.000 0.838 56 N N 0.788 119.457 118.700 -0.052 0.000 2.461 56 N HA 0.155 4.949 4.740 0.091 0.000 0.188 56 N C 0.174 175.534 175.510 -0.249 0.000 1.134 56 N CA 0.463 53.417 53.050 -0.160 0.000 0.878 56 N CB 0.075 38.521 38.487 -0.069 0.000 0.972 56 N HN 0.491 nan 8.380 nan 0.000 0.456 57 M N 0.207 119.754 119.600 -0.088 0.000 2.508 57 M HA 0.371 4.905 4.480 0.091 0.000 0.327 57 M C -0.467 175.839 176.300 0.010 0.000 1.160 57 M CA -0.352 54.942 55.300 -0.011 0.000 0.980 57 M CB 1.780 34.410 32.600 0.050 0.000 1.693 57 M HN -0.289 nan 8.290 nan 0.000 0.452 58 S N 0.974 116.717 115.700 0.072 0.000 2.542 58 S HA 0.919 5.444 4.470 0.091 0.000 0.293 58 S C -0.989 173.569 174.600 -0.070 0.000 1.089 58 S CA -0.731 57.412 58.200 -0.094 0.000 0.961 58 S CB 2.206 65.181 63.200 -0.374 0.000 1.062 58 S HN 0.760 nan 8.310 nan 0.000 0.483 59 A N 2.033 124.759 122.820 -0.156 0.000 2.422 59 A HA 0.795 5.169 4.320 0.091 0.000 0.302 59 A C -1.018 176.495 177.584 -0.120 0.000 1.041 59 A CA -0.656 51.350 52.037 -0.050 0.000 0.708 59 A CB 1.300 20.344 19.000 0.074 0.000 1.257 59 A HN 0.669 nan 8.150 nan 0.000 0.414 60 M N 2.877 122.420 119.600 -0.096 0.000 2.088 60 M HA 0.651 5.185 4.480 0.091 0.000 0.346 60 M C 0.069 176.436 176.300 0.113 0.000 1.111 60 M CA -0.730 54.557 55.300 -0.021 0.000 1.017 60 M CB 0.657 33.270 32.600 0.021 0.000 1.568 60 M HN 0.992 nan 8.290 nan 0.000 0.445 61 A N 6.234 129.164 122.820 0.183 0.000 2.401 61 A HA 0.579 4.954 4.320 0.091 0.000 0.259 61 A C -0.273 177.371 177.584 0.100 0.000 1.103 61 A CA -0.470 51.650 52.037 0.138 0.000 0.789 61 A CB 0.045 19.154 19.000 0.182 0.000 1.035 61 A HN 0.980 nan 8.150 nan 0.000 0.491 62 L N 1.930 123.189 121.223 0.061 0.000 2.891 62 L HA 0.626 5.020 4.340 0.091 0.000 0.216 62 L C 1.712 178.588 176.870 0.010 0.000 1.209 62 L CA 0.134 54.985 54.840 0.019 0.000 0.957 62 L CB -0.312 41.752 42.059 0.008 0.000 1.876 62 L HN 1.115 nan 8.230 nan 0.000 0.532 63 G N -0.240 108.525 108.800 -0.058 0.000 2.611 63 G HA2 -0.354 3.661 3.960 0.091 0.000 0.301 63 G HA3 -0.354 3.661 3.960 0.091 0.000 0.301 63 G C 0.093 174.878 174.900 -0.191 0.000 1.233 63 G CA 0.787 45.829 45.100 -0.097 0.000 0.993 63 G HN 0.485 nan 8.290 nan 0.000 0.553 64 F N 2.553 122.532 119.950 0.047 0.000 2.749 64 F HA 0.332 4.858 4.527 -0.002 0.000 0.300 64 F C 2.681 178.555 175.800 0.125 0.000 1.103 64 F CA 0.973 58.975 58.000 0.002 0.000 1.342 64 F CB 0.055 39.012 39.000 -0.072 0.000 1.098 64 F HN 0.599 nan 8.300 nan 0.000 0.586 65 G N 0.617 109.661 108.800 0.407 0.000 2.547 65 G HA2 -0.334 3.681 3.960 0.091 0.000 0.221 65 G HA3 -0.334 3.681 3.960 0.091 0.000 0.221 65 G C 1.826 177.038 174.900 0.520 0.000 1.140 65 G CA 1.014 46.394 45.100 0.468 0.000 0.760 65 G HN 0.414 nan 8.290 nan 0.000 0.583 66 A N -0.256 122.773 122.820 0.349 0.000 2.238 66 A HA 0.394 4.769 4.320 0.091 0.000 0.208 66 A C 2.112 179.890 177.584 0.324 0.000 1.177 66 A CA 0.421 52.659 52.037 0.335 0.000 0.804 66 A CB -0.138 18.987 19.000 0.207 0.000 0.823 66 A HN 0.429 nan 8.150 nan 0.000 0.482 67 I N -1.869 118.842 120.570 0.233 0.000 3.645 67 I HA 0.094 4.319 4.170 0.091 0.000 0.300 67 I C -0.182 175.996 176.117 0.102 0.000 1.260 67 I CA -0.168 61.221 61.300 0.150 0.000 1.365 67 I CB -0.093 37.933 38.000 0.043 0.000 1.077 67 I HN 0.136 nan 8.210 nan 0.000 0.439 68 F N 2.623 122.693 119.950 0.201 0.000 2.578 68 F HA 0.013 4.589 4.527 0.083 0.000 0.381 68 F C 0.946 176.868 175.800 0.204 0.000 1.069 68 F CA 0.460 58.548 58.000 0.147 0.000 1.231 68 F CB -0.374 38.701 39.000 0.126 0.000 1.086 68 F HN 0.049 nan 8.300 nan 0.000 0.564 69 N N 0.931 119.786 118.700 0.259 0.000 2.379 69 N HA 0.150 4.944 4.740 0.091 0.000 0.260 69 N C -0.702 174.809 175.510 0.001 0.000 1.254 69 N CA -0.739 52.420 53.050 0.182 0.000 0.958 69 N CB 0.477 39.009 38.487 0.074 0.000 1.208 69 N HN 0.637 nan 8.380 nan 0.000 0.532 70 H N -0.747 118.077 119.070 -0.410 0.000 2.508 70 H HA 0.560 5.170 4.556 0.090 0.000 0.344 70 H C -1.113 173.996 175.328 -0.365 0.000 1.192 70 H CA -0.299 55.337 56.048 -0.686 0.000 1.290 70 H CB 1.165 30.228 29.762 -1.164 0.000 1.571 70 H HN 0.272 nan 8.280 nan 0.000 0.555 71 S N 1.016 115.969 115.700 -1.246 0.000 2.548 71 S HA 0.156 4.680 4.470 0.091 0.000 0.278 71 S C 0.130 174.197 174.600 -0.889 0.000 1.150 71 S CA -0.567 57.142 58.200 -0.818 0.000 0.907 71 S CB 0.799 63.758 63.200 -0.403 0.000 1.108 71 S HN 0.888 nan 8.310 nan 0.000 0.459 72 K N 1.720 121.817 120.400 -0.505 0.000 2.365 72 K HA 0.055 4.430 4.320 0.091 0.000 0.199 72 K C -0.040 176.447 176.600 -0.189 0.000 1.045 72 K CA 0.999 57.132 56.287 -0.256 0.000 0.962 72 K CB -0.120 32.296 32.500 -0.141 0.000 0.759 72 K HN 0.394 nan 8.250 nan 0.000 0.469 73 D N 1.876 122.154 120.400 -0.204 0.000 2.613 73 D HA 0.223 4.917 4.640 0.091 0.000 0.312 73 D C -2.538 173.673 176.300 -0.149 0.000 1.202 73 D CA -2.314 51.604 54.000 -0.137 0.000 0.825 73 D CB 0.898 41.636 40.800 -0.103 0.000 1.113 73 D HN 0.045 nan 8.370 nan 0.000 0.502 74 P HA 0.163 nan 4.420 nan 0.000 0.274 74 P C 0.055 177.295 177.300 -0.100 0.000 1.246 74 P CA -0.260 62.747 63.100 -0.155 0.000 0.795 74 P CB 0.937 32.537 31.700 -0.167 0.000 1.006 75 N N -0.584 118.060 118.700 -0.094 0.000 2.230 75 N HA 0.340 5.135 4.740 0.091 0.000 0.202 75 N C -0.087 175.374 175.510 -0.082 0.000 1.119 75 N CA -0.470 52.536 53.050 -0.073 0.000 0.851 75 N CB 0.309 38.758 38.487 -0.063 0.000 0.990 75 N HN 0.468 nan 8.380 nan 0.000 0.497 76 A N 0.366 123.132 122.820 -0.091 0.000 2.594 76 A HA 0.822 5.196 4.320 0.091 0.000 0.291 76 A C -0.925 176.631 177.584 -0.047 0.000 1.105 76 A CA -1.033 50.946 52.037 -0.097 0.000 0.694 76 A CB 1.677 20.563 19.000 -0.190 0.000 1.291 76 A HN 0.351 nan 8.150 nan 0.000 0.410 77 R N 0.474 120.970 120.500 -0.006 0.000 2.888 77 R HA 0.824 5.218 4.340 0.091 0.000 0.266 77 R C -1.135 175.231 176.300 0.110 0.000 1.020 77 R CA -0.717 55.427 56.100 0.073 0.000 0.963 77 R CB 1.485 31.812 30.300 0.045 0.000 1.197 77 R HN 0.993 nan 8.270 nan 0.000 0.481 78 H N -0.532 118.518 119.070 -0.033 0.000 2.821 78 H HA 0.529 5.139 4.556 0.090 0.000 0.373 78 H C -1.456 173.850 175.328 -0.037 0.000 1.165 78 H CA -0.945 55.059 56.048 -0.074 0.000 1.154 78 H CB 2.285 31.967 29.762 -0.134 0.000 1.765 78 H HN 0.913 nan 8.280 nan 0.000 0.549 79 E N 2.094 122.225 120.200 -0.114 0.000 2.390 79 E HA 0.561 4.966 4.350 0.091 0.000 0.277 79 E C -1.784 174.746 176.600 -0.116 0.000 0.939 79 E CA -1.094 55.215 56.400 -0.150 0.000 0.769 79 E CB 2.511 32.185 29.700 -0.042 0.000 1.251 79 E HN 0.295 nan 8.360 nan 0.000 0.450 80 L N 1.664 122.821 121.223 -0.110 0.000 2.386 80 L HA 0.392 4.786 4.340 0.091 0.000 0.271 80 L C 0.367 177.211 176.870 -0.043 0.000 0.993 80 L CA -0.410 54.379 54.840 -0.085 0.000 0.819 80 L CB 2.144 44.145 42.059 -0.097 0.000 1.294 80 L HN 0.863 nan 8.230 nan 0.000 0.414 81 T N -0.146 114.392 114.554 -0.025 0.000 2.667 81 T HA 0.580 4.985 4.350 0.091 0.000 0.305 81 T C 0.606 175.304 174.700 -0.004 0.000 1.022 81 T CA -0.404 61.691 62.100 -0.009 0.000 0.995 81 T CB 0.482 69.350 68.868 0.001 0.000 1.026 81 T HN 0.769 nan 8.240 nan 0.000 0.527 82 A N -0.206 122.616 122.820 0.003 0.000 2.567 82 A HA 0.472 4.846 4.320 0.091 0.000 0.240 82 A C 1.733 179.326 177.584 0.014 0.000 1.053 82 A CA 0.234 52.275 52.037 0.008 0.000 0.755 82 A CB -1.535 17.470 19.000 0.009 0.000 0.978 82 A HN 2.353 nan 8.150 nan 0.000 0.507 83 G N 1.248 110.060 108.800 0.020 0.000 2.162 83 G HA2 -0.219 3.796 3.960 0.091 0.000 0.260 83 G HA3 -0.219 3.796 3.960 0.091 0.000 0.260 83 G C 0.610 175.531 174.900 0.036 0.000 0.976 83 G CA 0.188 45.306 45.100 0.031 0.000 0.655 83 G HN 1.806 nan 8.290 nan 0.000 0.533 84 L N -3.610 117.627 121.223 0.022 0.000 4.179 84 L HA -0.331 4.064 4.340 0.091 0.000 0.418 84 L C 2.382 179.265 176.870 0.020 0.000 1.168 84 L CA 2.021 56.871 54.840 0.017 0.000 0.972 84 L CB -2.352 39.729 42.059 0.037 0.000 2.005 84 L HN 0.845 nan 8.230 nan 0.000 0.935 85 K N 0.155 120.569 120.400 0.022 0.000 2.211 85 K HA 0.075 4.450 4.320 0.091 0.000 0.203 85 K C 1.121 177.728 176.600 0.012 0.000 1.050 85 K CA 1.767 58.070 56.287 0.026 0.000 0.945 85 K CB -0.056 32.460 32.500 0.026 0.000 0.732 85 K HN 0.374 nan 8.250 nan 0.000 0.451 86 R N -1.064 119.432 120.500 -0.006 0.000 2.673 86 R HA 0.659 5.054 4.340 0.091 0.000 0.281 86 R C -1.321 174.949 176.300 -0.051 0.000 0.991 86 R CA -0.651 55.438 56.100 -0.018 0.000 0.896 86 R CB 1.530 31.827 30.300 -0.005 0.000 1.201 86 R HN 0.377 nan 8.270 nan 0.000 0.457 87 M N 3.050 122.604 119.600 -0.076 0.000 2.465 87 M HA 0.605 5.140 4.480 0.091 0.000 0.316 87 M C -1.214 175.021 176.300 -0.109 0.000 1.121 87 M CA -0.532 54.690 55.300 -0.131 0.000 0.934 87 M CB 1.689 34.139 32.600 -0.251 0.000 1.692 87 M HN 0.558 nan 8.290 nan 0.000 0.444 88 R N 4.333 124.768 120.500 -0.108 0.000 2.686 88 R HA 0.667 5.062 4.340 0.091 0.000 0.286 88 R C -1.409 174.769 176.300 -0.202 0.000 0.969 88 R CA -0.921 55.074 56.100 -0.174 0.000 0.898 88 R CB 2.113 32.350 30.300 -0.104 0.000 1.183 88 R HN 0.604 nan 8.270 nan 0.000 0.456 89 I N 3.372 123.721 120.570 -0.369 0.000 2.389 89 I HA 0.402 4.627 4.170 0.091 0.000 0.288 89 I C -0.660 175.186 176.117 -0.452 0.000 0.999 89 I CA -0.608 60.472 61.300 -0.366 0.000 1.129 89 I CB 1.037 38.683 38.000 -0.590 0.000 1.288 89 I HN 0.492 nan 8.210 nan 0.000 0.444 90 F N 2.958 122.807 119.950 -0.168 0.000 2.546 90 F HA 0.435 5.025 4.527 0.106 0.000 0.320 90 F C 0.956 176.659 175.800 -0.162 0.000 1.076 90 F CA -0.669 57.250 58.000 -0.135 0.000 0.928 90 F CB 2.056 41.007 39.000 -0.082 0.000 1.189 90 F HN 0.454 nan 8.300 nan 0.000 0.465 91 T N -0.083 114.489 114.554 0.029 0.000 2.899 91 T HA 0.414 4.819 4.350 0.091 0.000 0.295 91 T C 0.528 175.238 174.700 0.016 0.000 1.033 91 T CA -0.455 61.615 62.100 -0.050 0.000 1.084 91 T CB 0.750 69.572 68.868 -0.077 0.000 0.979 91 T HN 0.634 nan 8.240 nan 0.000 0.532 92 I N -1.591 118.972 120.570 -0.013 0.000 4.050 92 I HA 0.472 4.696 4.170 0.091 0.000 0.327 92 I C 0.021 176.133 176.117 -0.008 0.000 1.473 92 I CA -0.965 60.329 61.300 -0.010 0.000 1.124 92 I CB -0.270 37.719 38.000 -0.019 0.000 1.129 92 I HN 0.800 nan 8.210 nan 0.000 0.428 93 K N -0.206 120.194 120.400 -0.001 0.000 2.658 93 K HA 0.577 4.951 4.320 0.091 0.000 0.293 93 K C -3.407 173.211 176.600 0.031 0.000 1.026 93 K CA -1.513 54.779 56.287 0.009 0.000 0.871 93 K CB 0.648 33.146 32.500 -0.004 0.000 1.524 93 K HN -0.335 nan 8.250 nan 0.000 0.400 94 P HA 0.240 nan 4.420 nan 0.000 0.271 94 P C -0.874 176.475 177.300 0.082 0.000 1.218 94 P CA -0.126 63.020 63.100 0.076 0.000 0.780 94 P CB 0.414 32.150 31.700 0.060 0.000 0.901 95 I N 1.298 121.956 120.570 0.146 0.000 2.498 95 I HA 0.524 4.749 4.170 0.091 0.000 0.290 95 I C 0.079 176.309 176.117 0.190 0.000 1.032 95 I CA -1.025 60.367 61.300 0.152 0.000 1.073 95 I CB 2.081 40.169 38.000 0.148 0.000 1.251 95 I HN 0.298 nan 8.210 nan 0.000 0.426 96 A N 6.666 129.565 122.820 0.132 0.000 2.279 96 A HA 0.673 5.047 4.320 0.091 0.000 0.303 96 A C -0.076 177.586 177.584 0.129 0.000 1.108 96 A CA -0.548 51.554 52.037 0.108 0.000 0.830 96 A CB 0.516 19.560 19.000 0.073 0.000 1.106 96 A HN 0.691 nan 8.150 nan 0.000 0.493 97 I N 1.109 121.733 120.570 0.091 0.000 2.752 97 I HA 0.215 4.440 4.170 0.091 0.000 0.289 97 I C 1.524 177.703 176.117 0.104 0.000 1.197 97 I CA 1.866 63.219 61.300 0.088 0.000 1.432 97 I CB 0.189 38.211 38.000 0.036 0.000 1.359 97 I HN 1.067 nan 8.210 nan 0.000 0.571 98 G N 4.347 113.234 108.800 0.145 0.000 2.217 98 G HA2 -0.265 3.750 3.960 0.091 0.000 0.246 98 G HA3 -0.265 3.750 3.960 0.091 0.000 0.246 98 G C 0.236 175.311 174.900 0.291 0.000 0.990 98 G CA -0.023 45.177 45.100 0.166 0.000 0.627 98 G HN 0.664 nan 8.290 nan 0.000 0.522 99 E N 1.006 121.348 120.200 0.238 0.000 2.331 99 E HA 0.439 4.843 4.350 0.091 0.000 0.272 99 E C 0.337 177.026 176.600 0.148 0.000 1.036 99 E CA -0.424 56.094 56.400 0.197 0.000 0.864 99 E CB 0.452 30.220 29.700 0.113 0.000 1.035 99 E HN 0.422 nan 8.360 nan 0.000 0.408 100 E N 3.776 123.954 120.200 -0.037 0.000 2.373 100 E HA 0.123 4.528 4.350 0.091 0.000 0.267 100 E C -0.734 175.711 176.600 -0.259 0.000 1.032 100 E CA -0.289 55.782 56.400 -0.548 0.000 0.889 100 E CB 0.652 29.920 29.700 -0.720 0.000 0.984 100 E HN 0.424 nan 8.360 nan 0.000 0.425 101 I N 4.489 124.922 120.570 -0.229 0.000 2.315 101 I HA 0.209 4.434 4.170 0.091 0.000 0.291 101 I C 0.115 176.256 176.117 0.040 0.000 1.006 101 I CA -0.442 60.830 61.300 -0.046 0.000 1.265 101 I CB 1.296 39.347 38.000 0.085 0.000 1.387 101 I HN 0.542 nan 8.210 nan 0.000 0.475 102 T N 4.834 119.367 114.554 -0.034 0.000 2.924 102 T HA 0.843 5.248 4.350 0.091 0.000 0.291 102 T C -0.361 174.286 174.700 -0.087 0.000 1.045 102 T CA -0.757 61.316 62.100 -0.046 0.000 1.015 102 T CB 2.294 71.076 68.868 -0.144 0.000 1.103 102 T HN 0.514 nan 8.240 nan 0.000 0.496 103 I N -1.845 118.677 120.570 -0.080 0.000 3.239 103 I HA 0.819 5.043 4.170 0.091 0.000 0.314 103 I C -0.518 175.547 176.117 -0.086 0.000 1.126 103 I CA -1.201 60.068 61.300 -0.053 0.000 0.973 103 I CB 2.226 40.207 38.000 -0.032 0.000 1.252 103 I HN 0.653 nan 8.210 nan 0.000 0.463 104 S N 0.809 116.546 115.700 0.062 0.000 2.433 104 S HA 0.434 4.958 4.470 0.091 0.000 0.310 104 S C 0.150 175.026 174.600 0.460 0.000 1.097 104 S CA -0.500 57.783 58.200 0.139 0.000 1.103 104 S CB 0.355 63.627 63.200 0.119 0.000 0.992 104 S HN 0.558 nan 8.310 nan 0.000 0.469 105 Y N 3.675 124.248 120.300 0.455 0.000 2.571 105 Y HA 0.264 4.867 4.550 0.088 0.000 0.294 105 Y C 1.722 177.727 175.900 0.175 0.000 1.141 105 Y CA 0.034 58.185 58.100 0.085 0.000 1.308 105 Y CB -0.943 37.231 38.460 -0.477 0.000 1.002 105 Y HN 0.973 nan 8.280 nan 0.000 0.551 106 G N 0.075 109.136 108.800 0.434 0.000 2.650 106 G HA2 -0.186 3.828 3.960 0.091 0.000 0.686 106 G HA3 -0.186 3.828 3.960 0.091 0.000 0.686 106 G C -0.004 175.099 174.900 0.339 0.000 1.205 106 G CA -0.340 44.953 45.100 0.322 0.000 0.781 106 G HN 0.096 nan 8.290 nan 0.000 0.648 107 D N 0.322 120.876 120.400 0.255 0.000 2.117 107 D HA -0.079 4.616 4.640 0.091 0.000 0.197 107 D C 1.922 178.358 176.300 0.227 0.000 0.987 107 D CA 1.544 55.689 54.000 0.242 0.000 0.829 107 D CB -0.044 40.849 40.800 0.155 0.000 0.961 107 D HN 0.507 nan 8.370 nan 0.000 0.460 108 D N -0.094 120.403 120.400 0.162 0.000 2.182 108 D HA -0.183 4.512 4.640 0.091 0.000 0.201 108 D C 1.877 178.213 176.300 0.061 0.000 0.986 108 D CA 0.527 54.585 54.000 0.097 0.000 0.847 108 D CB -0.498 40.340 40.800 0.063 0.000 0.942 108 D HN 0.353 nan 8.370 nan 0.000 0.467 109 Y N -0.387 119.882 120.300 -0.052 0.000 2.165 109 Y HA -0.260 4.346 4.550 0.093 0.000 0.286 109 Y C 1.831 177.488 175.900 -0.405 0.000 1.155 109 Y CA 1.733 59.678 58.100 -0.258 0.000 1.164 109 Y CB -0.315 37.958 38.460 -0.312 0.000 0.978 109 Y HN -0.027 nan 8.280 nan 0.000 0.513 110 W N -0.518 120.866 121.300 0.139 0.000 2.576 110 W HA 0.051 4.764 4.660 0.089 0.000 0.270 110 W C 2.026 178.535 176.519 -0.017 0.000 1.255 110 W CA 0.474 57.843 57.345 0.040 0.000 1.314 110 W CB -0.359 29.106 29.460 0.008 0.000 1.101 110 W HN -0.022 nan 8.180 nan 0.000 0.595 111 L N 0.418 121.740 121.223 0.165 0.000 2.141 111 L HA -0.172 4.223 4.340 0.091 0.000 0.209 111 L C 2.411 179.287 176.870 0.010 0.000 1.094 111 L CA 1.626 56.519 54.840 0.087 0.000 0.763 111 L CB -0.816 41.288 42.059 0.074 0.000 0.908 111 L HN -0.004 nan 8.230 nan 0.000 0.437 112 S N -0.850 114.814 115.700 -0.060 0.000 2.593 112 S HA 0.040 4.565 4.470 0.091 0.000 0.217 112 S C 1.116 175.621 174.600 -0.158 0.000 0.966 112 S CA -0.151 57.980 58.200 -0.114 0.000 0.914 112 S CB -0.025 63.079 63.200 -0.160 0.000 0.776 112 S HN 0.375 nan 8.310 nan 0.000 0.523 113 R N 1.481 121.891 120.500 -0.150 0.000 2.886 113 R HA 0.280 4.674 4.340 0.091 0.000 0.306 113 R C -2.094 174.202 176.300 -0.007 0.000 1.300 113 R CA -1.552 54.459 56.100 -0.147 0.000 1.441 113 R CB 0.757 30.866 30.300 -0.318 0.000 1.328 113 R HN 0.285 nan 8.270 nan 0.000 0.629 114 P HA -0.209 nan 4.420 nan 0.000 0.218 114 P C 0.530 177.861 177.300 0.051 0.000 1.146 114 P CA 1.231 64.358 63.100 0.045 0.000 0.813 114 P CB 0.314 32.027 31.700 0.021 0.000 0.778 115 R N -1.298 119.220 120.500 0.030 0.000 2.297 115 R HA 0.155 4.549 4.340 0.091 0.000 0.197 115 R C 0.697 177.031 176.300 0.057 0.000 0.943 115 R CA -0.300 55.819 56.100 0.033 0.000 1.038 115 R CB -0.264 30.042 30.300 0.011 0.000 0.957 115 R HN 0.140 nan 8.270 nan 0.000 0.484 116 L N 1.921 123.198 121.223 0.090 0.000 2.261 116 L HA 0.167 4.561 4.340 0.091 0.000 0.289 116 L C -0.452 176.567 176.870 0.248 0.000 1.059 116 L CA 0.219 55.150 54.840 0.151 0.000 0.816 116 L CB 1.218 43.353 42.059 0.127 0.000 1.191 116 L HN -0.074 nan 8.230 nan 0.000 0.431 117 T N 4.779 119.431 114.554 0.163 0.000 2.871 117 T HA 0.002 4.407 4.350 0.091 0.000 0.296 117 T C -0.005 174.762 174.700 0.111 0.000 0.998 117 T CA 0.299 62.466 62.100 0.111 0.000 1.162 117 T CB 0.023 68.927 68.868 0.061 0.000 0.947 117 T HN 0.609 nan 8.240 nan 0.000 0.536 118 Q N 3.926 123.692 119.800 -0.056 0.000 2.331 118 Q HA 0.201 4.596 4.340 0.091 0.000 0.257 118 Q C -0.264 175.580 176.000 -0.259 0.000 0.957 118 Q CA -0.751 54.811 55.803 -0.401 0.000 0.923 118 Q CB 0.506 28.756 28.738 -0.813 0.000 1.212 118 Q HN 0.583 nan 8.270 nan 0.000 0.443 119 N N 0.000 118.583 118.700 -0.195 0.000 1.763 119 N HA 0.000 4.795 4.740 0.091 0.000 0.220 119 N CA 0.000 52.977 53.050 -0.122 0.000 0.885 119 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 119 N HN 0.000 nan 8.380 nan 0.000 0.667