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 3da5_1_B DATA FIRST_RESID 8 DATA SEQUENCE KKTLWELVGR NKDALRDFLK EHRGTILLRD IASEHKVVYK PIFKRYNGDP DATA SEQUENCE DLIEDNSNDV EHWYDYHLER YWNTPELKKE FYKKFGPVDL NQPIILAKPL DATA SEQUENCE RQHNRGDLVH LLPQFVVPVY N 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.584 176.600 -0.027 0.000 0.988 8 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 8 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 9 K N 0.667 121.057 120.400 -0.018 0.000 2.404 9 K HA 0.288 4.746 4.320 0.230 0.000 0.194 9 K C 1.175 177.781 176.600 0.011 0.000 1.023 9 K CA 1.451 57.732 56.287 -0.010 0.000 1.094 9 K CB -0.415 32.081 32.500 -0.008 0.000 0.841 9 K HN 1.456 nan 8.250 nan 0.000 0.523 10 T N -2.064 112.516 114.554 0.044 0.000 2.813 10 T HA 0.289 4.777 4.350 0.230 0.000 0.297 10 T C 1.233 175.953 174.700 0.032 0.000 1.036 10 T CA -0.192 61.962 62.100 0.089 0.000 1.044 10 T CB 0.957 69.941 68.868 0.194 0.000 0.993 10 T HN 0.051 nan 8.240 nan 0.000 0.535 11 L N 0.850 122.096 121.223 0.037 0.000 2.042 11 L HA 0.059 4.537 4.340 0.230 0.000 0.210 11 L C 2.218 179.113 176.870 0.041 0.000 1.076 11 L CA 1.595 56.411 54.840 -0.039 0.000 0.749 11 L CB -1.140 40.927 42.059 0.013 0.000 0.893 11 L HN 0.871 nan 8.230 nan 0.000 0.432 12 W N -0.011 121.233 121.300 -0.093 0.000 2.374 12 W HA -0.173 4.620 4.660 0.221 0.000 0.288 12 W C 2.049 178.522 176.519 -0.077 0.000 1.218 12 W CA 1.008 58.304 57.345 -0.082 0.000 1.245 12 W CB 0.328 29.750 29.460 -0.063 0.000 1.126 12 W HN 0.227 nan 8.180 nan 0.000 0.545 13 E N 0.391 120.568 120.200 -0.038 0.000 2.112 13 E HA -0.172 4.316 4.350 0.230 0.000 0.190 13 E C 2.030 178.523 176.600 -0.179 0.000 0.979 13 E CA 0.699 57.013 56.400 -0.143 0.000 0.814 13 E CB -0.889 28.781 29.700 -0.050 0.000 0.762 13 E HN 0.274 nan 8.360 nan 0.000 0.460 14 L N 1.276 122.401 121.223 -0.163 0.000 2.079 14 L HA -0.138 4.340 4.340 0.230 0.000 0.210 14 L C 2.072 178.809 176.870 -0.222 0.000 1.081 14 L CA 1.437 56.161 54.840 -0.194 0.000 0.752 14 L CB -0.253 41.650 42.059 -0.261 0.000 0.896 14 L HN 0.060 nan 8.230 nan 0.000 0.433 15 V N -2.775 116.979 119.914 -0.268 0.000 3.514 15 V HA 0.486 4.744 4.120 0.230 0.000 0.301 15 V C 1.239 177.157 176.094 -0.293 0.000 1.346 15 V CA 0.024 62.183 62.300 -0.235 0.000 1.156 15 V CB -1.160 30.548 31.823 -0.191 0.000 1.029 15 V HN 0.523 nan 8.190 nan 0.000 0.428 16 G N 2.483 111.088 108.800 -0.326 0.000 2.372 16 G HA2 -0.322 3.776 3.960 0.230 0.000 0.297 16 G HA3 -0.322 3.776 3.960 0.230 0.000 0.297 16 G C 0.463 175.039 174.900 -0.541 0.000 1.005 16 G CA 0.470 45.361 45.100 -0.349 0.000 1.173 16 G HN 0.914 nan 8.290 nan 0.000 0.511 17 R N -1.772 118.105 120.500 -1.039 0.000 3.416 17 R HA -0.242 4.236 4.340 0.230 0.000 0.263 17 R C 0.072 175.779 176.300 -0.988 0.000 1.053 17 R CA 1.141 56.276 56.100 -1.607 0.000 0.705 17 R CB -1.805 28.038 30.300 -0.762 0.000 1.124 17 R HN 0.678 nan 8.270 nan 0.000 0.444 18 N N 1.001 119.240 118.700 -0.768 0.000 2.461 18 N HA 0.109 4.987 4.740 0.230 0.000 0.284 18 N C 0.759 176.292 175.510 0.038 0.000 1.049 18 N CA -0.874 52.057 53.050 -0.198 0.000 0.889 18 N CB 1.387 39.778 38.487 -0.160 0.000 1.365 18 N HN 0.246 nan 8.380 nan 0.000 0.499 19 K N 2.119 122.647 120.400 0.214 0.000 2.148 19 K HA -0.049 4.409 4.320 0.230 0.000 0.204 19 K C 0.041 176.735 176.600 0.156 0.000 1.050 19 K CA 0.957 57.403 56.287 0.264 0.000 0.942 19 K CB 0.214 32.835 32.500 0.202 0.000 0.724 19 K HN 0.366 nan 8.250 nan 0.000 0.446 20 D N 1.624 122.086 120.400 0.103 0.000 2.123 20 D HA -0.071 4.706 4.640 0.230 0.000 0.200 20 D C 2.055 178.410 176.300 0.091 0.000 0.976 20 D CA 1.457 55.506 54.000 0.081 0.000 0.831 20 D CB 0.000 40.833 40.800 0.055 0.000 0.974 20 D HN 0.409 nan 8.370 nan 0.000 0.469 21 A N 1.128 123.994 122.820 0.077 0.000 1.898 21 A HA -0.119 4.339 4.320 0.230 0.000 0.216 21 A C 2.184 179.861 177.584 0.156 0.000 1.181 21 A CA 0.747 52.836 52.037 0.087 0.000 0.620 21 A CB -0.656 18.353 19.000 0.016 0.000 0.819 21 A HN 0.184 nan 8.150 nan 0.000 0.442 22 L N 0.099 121.417 121.223 0.160 0.000 1.989 22 L HA -0.171 4.307 4.340 0.230 0.000 0.211 22 L C 2.499 179.517 176.870 0.247 0.000 1.071 22 L CA 2.552 57.531 54.840 0.232 0.000 0.749 22 L CB -0.618 41.615 42.059 0.291 0.000 0.890 22 L HN 0.493 nan 8.230 nan 0.000 0.431 23 R N -0.683 119.927 120.500 0.182 0.000 2.083 23 R HA -0.238 4.240 4.340 0.230 0.000 0.237 23 R C 2.128 178.534 176.300 0.178 0.000 1.137 23 R CA 2.099 58.291 56.100 0.153 0.000 0.951 23 R CB -0.572 29.792 30.300 0.107 0.000 0.851 23 R HN 0.527 nan 8.270 nan 0.000 0.434 24 D N -0.443 120.056 120.400 0.165 0.000 2.104 24 D HA -0.216 4.562 4.640 0.230 0.000 0.194 24 D C 1.691 178.100 176.300 0.182 0.000 0.994 24 D CA 1.323 55.410 54.000 0.145 0.000 0.830 24 D CB -0.240 40.633 40.800 0.122 0.000 0.959 24 D HN 0.268 nan 8.370 nan 0.000 0.452 25 F N 0.746 120.773 119.950 0.129 0.000 2.065 25 F HA -0.181 4.485 4.527 0.232 0.000 0.298 25 F C 2.054 178.033 175.800 0.298 0.000 1.112 25 F CA 1.511 59.634 58.000 0.205 0.000 1.212 25 F CB -0.384 38.727 39.000 0.186 0.000 0.975 25 F HN 0.002 nan 8.300 nan 0.000 0.476 26 L N 0.107 121.536 121.223 0.343 0.000 2.017 26 L HA -0.257 4.221 4.340 0.230 0.000 0.208 26 L C 2.562 179.647 176.870 0.357 0.000 1.073 26 L CA 1.928 56.963 54.840 0.326 0.000 0.745 26 L CB -0.842 41.389 42.059 0.287 0.000 0.894 26 L HN 0.134 nan 8.230 nan 0.000 0.432 27 K N 0.473 121.047 120.400 0.290 0.000 2.044 27 K HA -0.236 4.222 4.320 0.230 0.000 0.210 27 K C 1.961 178.538 176.600 -0.037 0.000 1.049 27 K CA 1.777 58.165 56.287 0.169 0.000 0.927 27 K CB -0.015 32.559 32.500 0.123 0.000 0.713 27 K HN 0.323 nan 8.250 nan 0.000 0.443 28 E N -0.875 119.250 120.200 -0.125 0.000 2.153 28 E HA -0.180 4.308 4.350 0.230 0.000 0.194 28 E C 0.878 177.198 176.600 -0.467 0.000 0.988 28 E CA 1.253 57.451 56.400 -0.337 0.000 0.811 28 E CB -0.040 29.379 29.700 -0.468 0.000 0.746 28 E HN 0.575 nan 8.360 nan 0.000 0.466 29 H N -0.714 118.232 119.070 -0.207 0.000 2.487 29 H HA 0.214 4.906 4.556 0.227 0.000 0.290 29 H C 1.280 176.531 175.328 -0.128 0.000 1.081 29 H CA -0.258 55.681 56.048 -0.181 0.000 1.116 29 H CB 0.260 29.868 29.762 -0.256 0.000 1.560 29 H HN -0.011 nan 8.280 nan 0.000 0.548 30 R N 0.874 121.281 120.500 -0.154 0.000 2.178 30 R HA -0.177 4.301 4.340 0.230 0.000 0.257 30 R C 1.952 178.096 176.300 -0.260 0.000 1.163 30 R CA 1.843 57.656 56.100 -0.478 0.000 0.981 30 R CB -0.452 29.310 30.300 -0.897 0.000 0.878 30 R HN 0.506 nan 8.270 nan 0.000 0.454 31 G N -2.277 106.438 108.800 -0.143 0.000 2.683 31 G HA2 -0.131 3.967 3.960 0.230 0.000 0.213 31 G HA3 -0.131 3.967 3.960 0.230 0.000 0.213 31 G C 1.144 176.041 174.900 -0.005 0.000 1.142 31 G CA 0.865 45.919 45.100 -0.076 0.000 0.793 31 G HN 0.443 nan 8.290 nan 0.000 0.534 32 T N -0.653 113.921 114.554 0.033 0.000 2.959 32 T HA 0.282 4.770 4.350 0.230 0.000 0.254 32 T C 0.385 175.148 174.700 0.104 0.000 1.003 32 T CA -0.432 61.708 62.100 0.066 0.000 0.950 32 T CB 0.015 68.928 68.868 0.075 0.000 1.090 32 T HN -0.017 nan 8.240 nan 0.000 0.503 33 I N 2.872 123.517 120.570 0.125 0.000 2.441 33 I HA 0.520 4.828 4.170 0.230 0.000 0.287 33 I C -0.920 175.296 176.117 0.165 0.000 1.049 33 I CA -0.984 60.399 61.300 0.138 0.000 1.381 33 I CB 0.471 38.567 38.000 0.160 0.000 1.409 33 I HN 0.231 nan 8.210 nan 0.000 0.523 34 L N 7.279 128.593 121.223 0.152 0.000 2.350 34 L HA 0.599 5.076 4.340 0.230 0.000 0.260 34 L C -1.193 175.763 176.870 0.145 0.000 1.015 34 L CA -0.886 54.046 54.840 0.152 0.000 0.821 34 L CB 1.941 44.082 42.059 0.137 0.000 1.370 34 L HN 0.360 nan 8.230 nan 0.000 0.416 35 L N 1.925 123.248 121.223 0.168 0.000 2.385 35 L HA 0.591 5.069 4.340 0.230 0.000 0.273 35 L C -0.511 176.490 176.870 0.218 0.000 0.990 35 L CA -0.497 54.444 54.840 0.167 0.000 0.821 35 L CB 2.165 44.313 42.059 0.149 0.000 1.279 35 L HN 0.540 nan 8.230 nan 0.000 0.412 36 R N 1.973 122.570 120.500 0.163 0.000 2.338 36 R HA 0.203 4.681 4.340 0.230 0.000 0.317 36 R C -0.807 175.611 176.300 0.196 0.000 0.968 36 R CA -0.664 55.541 56.100 0.175 0.000 0.849 36 R CB 1.241 31.594 30.300 0.089 0.000 1.128 36 R HN 0.553 nan 8.270 nan 0.000 0.448 37 D N 5.262 125.823 120.400 0.269 0.000 2.358 37 D HA 0.023 4.801 4.640 0.230 0.000 0.258 37 D C 0.941 177.342 176.300 0.168 0.000 1.223 37 D CA -0.005 54.116 54.000 0.201 0.000 0.886 37 D CB 0.752 41.704 40.800 0.253 0.000 1.120 37 D HN 0.659 nan 8.370 nan 0.000 0.482 38 I N 0.921 121.596 120.570 0.175 0.000 3.976 38 I HA 0.333 4.641 4.170 0.230 0.000 0.337 38 I C 1.134 177.462 176.117 0.352 0.000 1.359 38 I CA -0.407 61.036 61.300 0.239 0.000 1.098 38 I CB 0.714 38.870 38.000 0.259 0.000 1.027 38 I HN 0.208 nan 8.210 nan 0.000 0.394 39 A N 0.047 122.939 122.820 0.119 0.000 2.348 39 A HA 0.468 4.926 4.320 0.230 0.000 0.224 39 A C 0.934 178.718 177.584 0.333 0.000 1.227 39 A CA 0.006 52.053 52.037 0.017 0.000 0.885 39 A CB 0.054 18.279 19.000 -1.292 0.000 0.933 39 A HN 0.363 nan 8.150 nan 0.000 0.506 40 S N -1.644 114.124 115.700 0.114 0.000 2.578 40 S HA 0.528 5.136 4.470 0.230 0.000 0.301 40 S C 1.260 175.599 174.600 -0.435 0.000 1.091 40 S CA 0.208 58.204 58.200 -0.340 0.000 1.032 40 S CB 1.707 64.829 63.200 -0.131 0.000 1.064 40 S HN 0.557 nan 8.310 nan 0.000 0.508 41 E N 0.608 120.279 120.200 -0.882 0.000 2.107 41 E HA -0.097 4.390 4.350 0.230 0.000 0.191 41 E C 0.086 176.574 176.600 -0.187 0.000 0.982 41 E CA 1.287 57.377 56.400 -0.516 0.000 0.809 41 E CB -0.417 nan 29.700 nan 0.000 0.756 41 E HN 0.642 nan 8.360 nan 0.000 0.459 42 H N 0.599 119.511 119.070 -0.263 0.000 2.872 42 H HA 0.422 5.116 4.556 0.229 0.000 0.273 42 H C -0.356 174.929 175.328 -0.071 0.000 1.205 42 H CA -0.874 55.098 56.048 -0.127 0.000 1.342 42 H CB 1.055 30.765 29.762 -0.087 0.000 1.469 42 H HN 0.001 nan 8.280 nan 0.000 0.487 43 K N 2.811 123.252 120.400 0.068 0.000 2.978 43 K HA 0.064 4.522 4.320 0.230 0.000 0.261 43 K C -0.262 176.352 176.600 0.023 0.000 1.181 43 K CA -0.068 56.250 56.287 0.051 0.000 1.164 43 K CB -1.004 31.517 32.500 0.035 0.000 1.331 43 K HN 0.291 nan 8.250 nan 0.000 0.266 44 V N 1.344 121.268 119.914 0.018 0.000 2.740 44 V HA 0.040 4.297 4.120 0.230 0.000 0.303 44 V C 0.578 176.565 176.094 -0.179 0.000 1.054 44 V CA -0.557 61.649 62.300 -0.158 0.000 1.106 44 V CB 1.129 32.763 31.823 -0.316 0.000 0.957 44 V HN 0.083 nan 8.190 nan 0.000 0.486 45 V N 5.079 124.861 119.914 -0.220 0.000 2.532 45 V HA 0.483 4.741 4.120 0.230 0.000 0.295 45 V C -0.724 175.227 176.094 -0.238 0.000 1.041 45 V CA -0.581 61.663 62.300 -0.093 0.000 0.926 45 V CB 1.339 33.154 31.823 -0.014 0.000 0.992 45 V HN 0.728 nan 8.190 nan 0.000 0.457 46 Y N 1.936 122.262 120.300 0.044 0.000 2.499 46 Y HA 0.611 5.298 4.550 0.228 0.000 0.347 46 Y C -0.015 175.917 175.900 0.054 0.000 0.987 46 Y CA -1.104 57.021 58.100 0.041 0.000 1.044 46 Y CB 2.017 40.495 38.460 0.030 0.000 1.245 46 Y HN 0.461 nan 8.280 nan 0.000 0.461 47 K N 4.568 125.091 120.400 0.205 0.000 2.263 47 K HA 0.477 4.935 4.320 0.230 0.000 0.272 47 K C -3.018 173.671 176.600 0.148 0.000 1.033 47 K CA -2.548 53.840 56.287 0.169 0.000 0.884 47 K CB 0.862 33.444 32.500 0.137 0.000 1.107 47 K HN 0.149 nan 8.250 nan 0.000 0.460 48 P HA 0.033 nan 4.420 nan 0.000 0.269 48 P C -0.539 176.714 177.300 -0.078 0.000 1.209 48 P CA -0.377 62.701 63.100 -0.036 0.000 0.776 48 P CB 0.558 32.177 31.700 -0.136 0.000 0.876 49 I N 2.967 123.434 120.570 -0.172 0.000 2.428 49 I HA 0.316 4.624 4.170 0.230 0.000 0.289 49 I C 0.323 176.222 176.117 -0.364 0.000 1.019 49 I CA -0.205 61.030 61.300 -0.109 0.000 1.351 49 I CB -0.663 37.309 38.000 -0.047 0.000 1.412 49 I HN 0.249 nan 8.210 nan 0.000 0.513 50 F N 3.072 123.041 119.950 0.031 0.000 2.522 50 F HA 0.493 5.028 4.527 0.013 0.000 0.324 50 F C 0.779 176.591 175.800 0.021 0.000 1.077 50 F CA -0.952 57.063 58.000 0.026 0.000 0.944 50 F CB 1.510 40.525 39.000 0.024 0.000 1.175 50 F HN 0.305 nan 8.300 nan 0.000 0.468 51 K N 1.935 122.457 120.400 0.204 0.000 2.250 51 K HA 0.185 4.643 4.320 0.230 0.000 0.285 51 K C -0.009 176.664 176.600 0.123 0.000 1.097 51 K CA -0.699 55.661 56.287 0.122 0.000 0.913 51 K CB 0.565 33.112 32.500 0.079 0.000 1.179 51 K HN 0.387 nan 8.250 nan 0.000 0.462 52 R N 2.627 123.187 120.500 0.100 0.000 4.776 52 R HA -0.253 4.225 4.340 0.230 0.000 0.170 52 R C 0.156 176.485 176.300 0.049 0.000 0.329 52 R CA 1.589 57.727 56.100 0.063 0.000 0.928 52 R CB -1.118 29.213 30.300 0.052 0.000 0.921 52 R HN 0.749 nan 8.270 nan 0.000 0.273 53 Y N -0.011 120.316 120.300 0.046 0.000 2.510 53 Y HA -0.086 4.601 4.550 0.230 0.000 0.106 53 Y C 0.849 176.768 175.900 0.032 0.000 0.999 53 Y CA -0.015 58.105 58.100 0.034 0.000 1.786 53 Y CB -0.852 37.629 38.460 0.035 0.000 1.149 53 Y HN 0.554 nan 8.280 nan 0.000 0.211 54 N N 1.589 120.315 118.700 0.043 0.000 2.254 54 N HA 0.428 5.306 4.740 0.230 0.000 0.190 54 N C 1.367 176.909 175.510 0.053 0.000 1.107 54 N CA 0.930 54.004 53.050 0.041 0.000 0.869 54 N CB 0.856 39.368 38.487 0.042 0.000 0.983 54 N HN 2.032 nan 8.380 nan 0.000 0.487 55 G N -0.115 108.728 108.800 0.073 0.000 2.153 55 G HA2 -0.269 3.829 3.960 0.230 0.000 0.252 55 G HA3 -0.269 3.829 3.960 0.230 0.000 0.252 55 G C -0.782 174.246 174.900 0.215 0.000 0.994 55 G CA 0.361 45.519 45.100 0.095 0.000 0.698 55 G HN 0.423 nan 8.290 nan 0.000 0.521 56 D N 1.140 121.659 120.400 0.198 0.000 2.313 56 D HA 0.434 5.212 4.640 0.230 0.000 0.247 56 D C -1.594 174.851 176.300 0.241 0.000 1.094 56 D CA -1.307 52.822 54.000 0.214 0.000 0.925 56 D CB 0.990 41.855 40.800 0.108 0.000 1.188 56 D HN 0.160 nan 8.370 nan 0.000 0.430 57 P HA -0.017 nan 4.420 nan 0.000 0.269 57 P C -0.247 176.960 177.300 -0.155 0.000 1.217 57 P CA -0.178 62.737 63.100 -0.308 0.000 0.783 57 P CB 0.640 32.160 31.700 -0.300 0.000 0.898 58 D N 2.056 122.332 120.400 -0.206 0.000 2.441 58 D HA 0.288 5.066 4.640 0.230 0.000 0.221 58 D C -0.457 175.762 176.300 -0.136 0.000 1.156 58 D CA -0.024 53.907 54.000 -0.115 0.000 0.896 58 D CB -0.409 40.338 40.800 -0.088 0.000 1.028 58 D HN 0.210 nan 8.370 nan 0.000 0.509 59 L N 3.576 124.736 121.223 -0.105 0.000 2.334 59 L HA 0.525 5.003 4.340 0.230 0.000 0.276 59 L C 0.331 177.136 176.870 -0.109 0.000 1.014 59 L CA -1.057 53.713 54.840 -0.117 0.000 0.815 59 L CB 2.173 44.185 42.059 -0.079 0.000 1.268 59 L HN 0.144 nan 8.230 nan 0.000 0.428 60 I N 2.344 122.824 120.570 -0.149 0.000 2.304 60 I HA 0.201 4.509 4.170 0.230 0.000 0.291 60 I C 0.081 176.141 176.117 -0.095 0.000 1.018 60 I CA -0.258 60.969 61.300 -0.122 0.000 1.260 60 I CB 0.945 38.846 38.000 -0.166 0.000 1.390 60 I HN 0.603 nan 8.210 nan 0.000 0.475 61 E N 3.170 123.335 120.200 -0.059 0.000 2.242 61 E HA 0.145 4.633 4.350 0.230 0.000 0.275 61 E C -0.362 176.218 176.600 -0.033 0.000 1.002 61 E CA -0.393 55.981 56.400 -0.044 0.000 0.841 61 E CB 1.091 30.779 29.700 -0.021 0.000 1.109 61 E HN 0.528 nan 8.360 nan 0.000 0.394 62 D N 1.405 121.786 120.400 -0.032 0.000 2.699 62 D HA -0.145 4.633 4.640 0.230 0.000 0.239 62 D C -0.494 175.794 176.300 -0.020 0.000 1.136 62 D CA 0.738 54.725 54.000 -0.021 0.000 0.668 62 D CB -1.250 39.544 40.800 -0.010 0.000 1.060 62 D HN 0.451 nan 8.370 nan 0.000 0.429 63 N N -0.153 118.532 118.700 -0.024 0.000 2.844 63 N HA 0.232 5.110 4.740 0.230 0.000 0.268 63 N C 1.243 176.748 175.510 -0.008 0.000 1.574 63 N CA 0.311 53.355 53.050 -0.009 0.000 0.838 63 N CB 1.015 39.506 38.487 0.006 0.000 1.177 63 N HN 0.308 nan 8.380 nan 0.000 0.495 64 S N 1.455 117.145 115.700 -0.018 0.000 2.419 64 S HA -0.128 4.479 4.470 0.230 0.000 0.235 64 S C 1.462 176.055 174.600 -0.011 0.000 1.019 64 S CA 1.128 59.314 58.200 -0.023 0.000 0.982 64 S CB -0.229 62.955 63.200 -0.027 0.000 0.789 64 S HN 0.520 nan 8.310 nan 0.000 0.490 65 N N 1.656 120.351 118.700 -0.008 0.000 2.084 65 N HA -0.080 4.798 4.740 0.230 0.000 0.190 65 N C 1.247 176.754 175.510 -0.006 0.000 1.030 65 N CA 1.671 54.715 53.050 -0.010 0.000 0.849 65 N CB -0.158 38.316 38.487 -0.022 0.000 1.012 65 N HN 0.395 nan 8.380 nan 0.000 0.423 66 D N -0.155 120.250 120.400 0.008 0.000 2.149 66 D HA -0.066 4.712 4.640 0.230 0.000 0.201 66 D C 2.029 178.399 176.300 0.115 0.000 0.972 66 D CA 0.481 54.497 54.000 0.027 0.000 0.835 66 D CB -0.414 40.466 40.800 0.133 0.000 0.966 66 D HN 0.031 nan 8.370 nan 0.000 0.476 67 V N 1.197 121.180 119.914 0.116 0.000 2.282 67 V HA -0.262 3.996 4.120 0.230 0.000 0.249 67 V C 2.462 178.625 176.094 0.115 0.000 1.057 67 V CA 1.943 64.308 62.300 0.109 0.000 1.032 67 V CB -0.453 31.356 31.823 -0.024 0.000 0.645 67 V HN 0.246 nan 8.190 nan 0.000 0.447 68 E N -0.819 119.415 120.200 0.057 0.000 2.077 68 E HA -0.282 4.205 4.350 0.230 0.000 0.193 68 E C 2.299 178.969 176.600 0.116 0.000 0.989 68 E CA 1.316 57.755 56.400 0.065 0.000 0.800 68 E CB -0.239 29.473 29.700 0.019 0.000 0.746 68 E HN 0.785 nan 8.360 nan 0.000 0.452 69 H N -0.696 118.342 119.070 -0.053 0.000 2.290 69 H HA -0.173 4.520 4.556 0.229 0.000 0.298 69 H C 1.650 176.935 175.328 -0.072 0.000 1.087 69 H CA 2.085 58.027 56.048 -0.177 0.000 1.291 69 H CB -0.493 28.982 29.762 -0.479 0.000 1.369 69 H HN 0.312 nan 8.280 nan 0.000 0.492 70 W N -0.001 121.403 121.300 0.172 0.000 2.363 70 W HA -0.179 4.620 4.660 0.233 0.000 0.296 70 W C 2.601 179.411 176.519 0.485 0.000 1.212 70 W CA 0.802 58.312 57.345 0.275 0.000 1.260 70 W CB -0.714 28.925 29.460 0.298 0.000 1.131 70 W HN 0.218 nan 8.180 nan 0.000 0.530 71 Y N 1.799 122.334 120.300 0.393 0.000 2.114 71 Y HA -0.299 4.387 4.550 0.228 0.000 0.284 71 Y C 2.121 178.251 175.900 0.383 0.000 1.143 71 Y CA 2.201 60.564 58.100 0.439 0.000 1.135 71 Y CB -0.509 38.077 38.460 0.210 0.000 0.980 71 Y HN -0.182 nan 8.280 nan 0.000 0.499 72 D N -0.972 119.654 120.400 0.377 0.000 2.144 72 D HA -0.218 4.560 4.640 0.230 0.000 0.200 72 D C 1.889 178.185 176.300 -0.006 0.000 0.978 72 D CA 1.521 55.612 54.000 0.152 0.000 0.833 72 D CB -0.807 40.047 40.800 0.089 0.000 0.961 72 D HN 0.533 nan 8.370 nan 0.000 0.470 73 Y N 1.407 121.604 120.300 -0.171 0.000 2.097 73 Y HA -0.299 4.390 4.550 0.230 0.000 0.282 73 Y C 2.304 178.060 175.900 -0.239 0.000 1.152 73 Y CA 2.046 59.988 58.100 -0.263 0.000 1.136 73 Y CB -0.545 37.709 38.460 -0.343 0.000 0.975 73 Y HN 0.051 nan 8.280 nan 0.000 0.498 74 H N -0.594 118.452 119.070 -0.040 0.000 2.319 74 H HA -0.187 4.507 4.556 0.230 0.000 0.299 74 H C 2.044 177.184 175.328 -0.313 0.000 1.092 74 H CA 1.902 57.837 56.048 -0.189 0.000 1.302 74 H CB -0.645 29.070 29.762 -0.078 0.000 1.373 74 H HN 0.384 nan 8.280 nan 0.000 0.497 75 L N 1.334 122.297 121.223 -0.433 0.000 2.012 75 L HA -0.176 4.302 4.340 0.230 0.000 0.210 75 L C 1.706 178.340 176.870 -0.394 0.000 1.073 75 L CA 1.865 56.233 54.840 -0.786 0.000 0.748 75 L CB -0.713 40.759 42.059 -0.979 0.000 0.891 75 L HN 0.322 nan 8.230 nan 0.000 0.431 76 E N -0.933 119.049 120.200 -0.363 0.000 2.107 76 E HA -0.169 4.319 4.350 0.230 0.000 0.191 76 E C 2.309 178.657 176.600 -0.420 0.000 0.982 76 E CA 1.198 57.407 56.400 -0.318 0.000 0.809 76 E CB -0.114 29.437 29.700 -0.249 0.000 0.756 76 E HN 0.587 nan 8.360 nan 0.000 0.459 77 R N 0.460 120.532 120.500 -0.713 0.000 2.090 77 R HA -0.069 4.409 4.340 0.230 0.000 0.228 77 R C 1.486 177.301 176.300 -0.808 0.000 1.110 77 R CA 1.634 57.138 56.100 -0.994 0.000 0.973 77 R CB -1.034 28.127 30.300 -1.898 0.000 0.869 77 R HN 0.356 nan 8.270 nan 0.000 0.440 78 Y N -4.045 116.067 120.300 -0.313 0.000 2.512 78 Y HA 0.203 4.891 4.550 0.229 0.000 0.268 78 Y C 0.549 176.077 175.900 -0.620 0.000 1.102 78 Y CA -0.901 56.935 58.100 -0.440 0.000 1.261 78 Y CB 0.881 39.089 38.460 -0.420 0.000 1.250 78 Y HN 0.270 nan 8.280 nan 0.000 0.506 79 W N 2.430 123.646 121.300 -0.139 0.000 2.159 79 W HA 0.268 5.065 4.660 0.229 0.000 0.375 79 W C 0.595 177.000 176.519 -0.190 0.000 0.794 79 W CA -0.750 56.507 57.345 -0.146 0.000 2.716 79 W CB -0.213 29.119 29.460 -0.213 0.000 1.583 79 W HN 0.044 nan 8.180 nan 0.000 0.702 80 N N 0.525 119.190 118.700 -0.057 0.000 2.370 80 N HA -0.010 4.867 4.740 0.230 0.000 0.198 80 N C 0.294 175.778 175.510 -0.042 0.000 1.156 80 N CA 0.343 53.344 53.050 -0.081 0.000 0.839 80 N CB -0.355 38.055 38.487 -0.129 0.000 0.989 80 N HN 0.113 nan 8.380 nan 0.000 0.468 81 T N -3.001 111.548 114.554 -0.008 0.000 2.888 81 T HA 0.371 4.858 4.350 0.230 0.000 0.284 81 T C -1.814 172.910 174.700 0.040 0.000 1.017 81 T CA -1.845 60.260 62.100 0.008 0.000 1.022 81 T CB 2.820 71.691 68.868 0.005 0.000 1.013 81 T HN -0.301 nan 8.240 nan 0.000 0.465 82 P HA -0.186 nan 4.420 nan 0.000 0.218 82 P C 0.937 178.289 177.300 0.087 0.000 1.152 82 P CA 1.368 64.507 63.100 0.066 0.000 0.857 82 P CB 0.265 31.997 31.700 0.053 0.000 0.787 83 E N -0.330 119.916 120.200 0.077 0.000 2.028 83 E HA -0.051 4.437 4.350 0.230 0.000 0.190 83 E C 2.252 178.933 176.600 0.136 0.000 0.984 83 E CA 0.796 57.251 56.400 0.091 0.000 0.800 83 E CB -0.994 28.745 29.700 0.066 0.000 0.758 83 E HN 0.171 nan 8.360 nan 0.000 0.448 84 L N 0.812 122.124 121.223 0.148 0.000 2.131 84 L HA -0.169 4.309 4.340 0.230 0.000 0.210 84 L C 2.439 179.517 176.870 0.347 0.000 1.092 84 L CA 1.036 56.042 54.840 0.276 0.000 0.759 84 L CB -0.250 41.926 42.059 0.195 0.000 0.903 84 L HN 0.095 nan 8.230 nan 0.000 0.435 85 K N 0.312 120.821 120.400 0.182 0.000 2.057 85 K HA -0.178 4.280 4.320 0.230 0.000 0.206 85 K C 2.103 178.776 176.600 0.122 0.000 1.050 85 K CA 1.189 57.520 56.287 0.074 0.000 0.935 85 K CB 0.109 32.631 32.500 0.036 0.000 0.715 85 K HN 0.210 nan 8.250 nan 0.000 0.439 86 K N 0.507 121.024 120.400 0.195 0.000 2.148 86 K HA -0.149 4.309 4.320 0.230 0.000 0.204 86 K C 1.874 178.581 176.600 0.179 0.000 1.050 86 K CA 1.345 57.771 56.287 0.232 0.000 0.942 86 K CB 0.091 32.691 32.500 0.167 0.000 0.724 86 K HN 0.285 nan 8.250 nan 0.000 0.446 87 E N -0.014 120.282 120.200 0.161 0.000 2.051 87 E HA -0.133 4.354 4.350 0.230 0.000 0.189 87 E C 1.716 178.266 176.600 -0.084 0.000 0.979 87 E CA 0.587 57.045 56.400 0.096 0.000 0.803 87 E CB -0.210 29.617 29.700 0.212 0.000 0.761 87 E HN 0.172 nan 8.360 nan 0.000 0.451 88 F N 1.143 120.899 119.950 -0.323 0.000 2.032 88 F HA -0.376 4.288 4.527 0.229 0.000 0.297 88 F C 1.976 177.596 175.800 -0.301 0.000 1.125 88 F CA 1.799 59.376 58.000 -0.706 0.000 1.202 88 F CB -0.420 38.088 39.000 -0.819 0.000 0.958 88 F HN 0.025 nan 8.300 nan 0.000 0.491 89 Y N 0.722 121.044 120.300 0.037 0.000 2.256 89 Y HA -0.203 4.485 4.550 0.229 0.000 0.288 89 Y C 2.639 178.479 175.900 -0.099 0.000 1.155 89 Y CA 1.623 59.727 58.100 0.005 0.000 1.203 89 Y CB -1.358 37.193 38.460 0.151 0.000 0.980 89 Y HN -0.049 nan 8.280 nan 0.000 0.530 90 K N 0.064 120.486 120.400 0.037 0.000 2.025 90 K HA -0.133 4.325 4.320 0.230 0.000 0.207 90 K C 2.021 178.501 176.600 -0.200 0.000 1.049 90 K CA 1.440 57.697 56.287 -0.049 0.000 0.933 90 K CB -0.428 32.054 32.500 -0.030 0.000 0.714 90 K HN 0.413 nan 8.250 nan 0.000 0.438 91 K N -0.831 119.313 120.400 -0.426 0.000 2.002 91 K HA -0.017 4.441 4.320 0.230 0.000 0.209 91 K C 1.921 178.072 176.600 -0.749 0.000 1.048 91 K CA 1.987 57.831 56.287 -0.739 0.000 0.930 91 K CB -0.168 31.577 32.500 -1.259 0.000 0.714 91 K HN 0.248 nan 8.250 nan 0.000 0.438 92 F N -0.493 119.264 119.950 -0.322 0.000 2.717 92 F HA 0.274 4.939 4.527 0.230 0.000 0.297 92 F C 1.162 176.929 175.800 -0.055 0.000 1.113 92 F CA 0.296 58.165 58.000 -0.217 0.000 1.319 92 F CB 0.302 39.057 39.000 -0.407 0.000 1.097 92 F HN 0.156 nan 8.300 nan 0.000 0.595 93 G N 1.001 109.880 108.800 0.131 0.000 2.760 93 G HA2 -0.154 3.944 3.960 0.230 0.000 0.246 93 G HA3 -0.154 3.944 3.960 0.230 0.000 0.246 93 G C -2.856 172.257 174.900 0.356 0.000 1.359 93 G CA -1.095 44.121 45.100 0.194 0.000 0.861 93 G HN 0.024 nan 8.290 nan 0.000 0.541 94 P HA 0.428 nan 4.420 nan 0.000 0.274 94 P C 0.515 177.819 177.300 0.006 0.000 1.237 94 P CA -0.318 62.884 63.100 0.170 0.000 0.793 94 P CB 1.158 32.867 31.700 0.015 0.000 0.977 95 V N 1.704 121.335 119.914 -0.472 0.000 2.617 95 V HA -0.056 4.202 4.120 0.230 0.000 0.304 95 V C 0.270 176.225 176.094 -0.232 0.000 1.040 95 V CA 0.527 62.414 62.300 -0.690 0.000 1.149 95 V CB -0.375 30.800 31.823 -1.081 0.000 0.914 95 V HN 0.501 nan 8.190 nan 0.000 0.487 96 D N 5.500 125.821 120.400 -0.133 0.000 2.411 96 D HA 0.192 4.969 4.640 0.230 0.000 0.225 96 D C 0.914 177.145 176.300 -0.115 0.000 1.156 96 D CA -0.027 53.948 54.000 -0.042 0.000 0.874 96 D CB 0.906 41.797 40.800 0.151 0.000 1.034 96 D HN 0.584 nan 8.370 nan 0.000 0.502 97 L N 2.920 124.093 121.223 -0.085 0.000 2.465 97 L HA -0.029 4.448 4.340 0.230 0.000 0.224 97 L C 1.227 178.056 176.870 -0.069 0.000 1.145 97 L CA 0.604 55.392 54.840 -0.086 0.000 0.834 97 L CB -0.212 41.808 42.059 -0.064 0.000 0.944 97 L HN 0.283 nan 8.230 nan 0.000 0.451 98 N N -0.732 117.950 118.700 -0.029 0.000 2.336 98 N HA -0.028 4.850 4.740 0.230 0.000 0.189 98 N C 0.345 175.823 175.510 -0.053 0.000 1.113 98 N CA -0.217 52.838 53.050 0.009 0.000 0.858 98 N CB 0.251 38.797 38.487 0.099 0.000 0.970 98 N HN 0.443 nan 8.380 nan 0.000 0.471 99 Q N 1.482 121.101 119.800 -0.301 0.000 2.394 99 Q HA 0.290 4.768 4.340 0.230 0.000 0.248 99 Q C -2.554 173.169 176.000 -0.461 0.000 0.992 99 Q CA -1.695 53.607 55.803 -0.835 0.000 0.888 99 Q CB 0.364 28.203 28.738 -1.499 0.000 1.257 99 Q HN -0.024 nan 8.270 nan 0.000 0.462 100 P HA 0.290 nan 4.420 nan 0.000 0.278 100 P C -0.785 176.357 177.300 -0.264 0.000 1.266 100 P CA -0.476 62.489 63.100 -0.225 0.000 0.807 100 P CB 0.823 32.448 31.700 -0.126 0.000 1.094 101 I N 0.584 121.030 120.570 -0.206 0.000 2.377 101 I HA 0.321 4.629 4.170 0.230 0.000 0.293 101 I C 0.424 176.394 176.117 -0.245 0.000 0.987 101 I CA -0.860 60.303 61.300 -0.229 0.000 1.185 101 I CB 1.000 38.870 38.000 -0.217 0.000 1.341 101 I HN 0.101 nan 8.210 nan 0.000 0.455 102 I N 6.633 127.063 120.570 -0.234 0.000 2.325 102 I HA 0.159 4.466 4.170 0.230 0.000 0.291 102 I C -0.470 175.518 176.117 -0.215 0.000 1.019 102 I CA -0.698 60.480 61.300 -0.205 0.000 1.302 102 I CB 0.789 38.690 38.000 -0.164 0.000 1.401 102 I HN 0.249 nan 8.210 nan 0.000 0.485 103 L N 6.602 127.709 121.223 -0.193 0.000 2.367 103 L HA 0.584 5.062 4.340 0.230 0.000 0.275 103 L C 0.341 177.158 176.870 -0.088 0.000 1.129 103 L CA 0.524 55.294 54.840 -0.117 0.000 0.839 103 L CB 0.659 42.664 42.059 -0.090 0.000 1.133 103 L HN 0.786 nan 8.230 nan 0.000 0.453 104 A N 2.054 124.857 122.820 -0.029 0.000 2.610 104 A HA 0.755 5.213 4.320 0.230 0.000 0.291 104 A C -1.175 176.477 177.584 0.115 0.000 1.086 104 A CA -0.710 51.342 52.037 0.025 0.000 0.677 104 A CB 1.814 20.812 19.000 -0.004 0.000 1.278 104 A HN 0.266 nan 8.150 nan 0.000 0.414 105 K N 1.634 122.142 120.400 0.179 0.000 2.397 105 K HA 0.758 5.216 4.320 0.230 0.000 0.253 105 K C -3.216 173.507 176.600 0.205 0.000 0.932 105 K CA -1.926 54.474 56.287 0.188 0.000 0.795 105 K CB 2.126 34.690 32.500 0.106 0.000 1.159 105 K HN 0.717 nan 8.250 nan 0.000 0.424 106 P HA 0.202 nan 4.420 nan 0.000 0.275 106 P C -0.355 176.852 177.300 -0.155 0.000 1.227 106 P CA -0.300 62.645 63.100 -0.259 0.000 0.781 106 P CB 0.563 32.093 31.700 -0.283 0.000 0.906 107 L N 4.577 125.680 121.223 -0.200 0.000 2.375 107 L HA 0.276 4.753 4.340 0.230 0.000 0.276 107 L C 1.203 178.006 176.870 -0.112 0.000 1.162 107 L CA 0.049 54.828 54.840 -0.101 0.000 0.991 107 L CB -0.595 41.426 42.059 -0.063 0.000 1.315 107 L HN 0.501 nan 8.230 nan 0.000 0.431 108 R N 1.789 122.233 120.500 -0.093 0.000 2.766 108 R HA 0.423 4.900 4.340 0.230 0.000 0.270 108 R C -1.168 175.078 176.300 -0.091 0.000 1.035 108 R CA -1.063 54.984 56.100 -0.088 0.000 0.911 108 R CB 1.197 31.446 30.300 -0.085 0.000 1.243 108 R HN 0.341 nan 8.270 nan 0.000 0.460 109 Q N 0.490 120.218 119.800 -0.119 0.000 2.352 109 Q HA 0.160 4.638 4.340 0.230 0.000 0.260 109 Q C -0.942 174.938 176.000 -0.200 0.000 0.976 109 Q CA -0.072 55.566 55.803 -0.275 0.000 0.881 109 Q CB 0.239 28.749 28.738 -0.381 0.000 1.235 109 Q HN 0.851 nan 8.270 nan 0.000 0.419 110 H N 0.817 119.886 119.070 -0.002 0.000 2.889 110 H HA -0.136 4.558 4.556 0.230 0.000 0.324 110 H C -0.408 174.925 175.328 0.007 0.000 1.274 110 H CA 0.621 56.671 56.048 0.004 0.000 1.176 110 H CB -1.530 28.234 29.762 0.003 0.000 1.479 110 H HN 0.924 nan 8.280 nan 0.000 0.438 111 N N 0.174 118.907 118.700 0.055 0.000 2.230 111 N HA 0.044 4.922 4.740 0.230 0.000 0.202 111 N C 1.409 176.950 175.510 0.052 0.000 1.119 111 N CA -0.044 53.033 53.050 0.046 0.000 0.851 111 N CB 0.191 38.687 38.487 0.015 0.000 0.990 111 N HN 0.440 nan 8.380 nan 0.000 0.497 112 R N -0.121 120.414 120.500 0.058 0.000 2.139 112 R HA -0.050 4.427 4.340 0.230 0.000 0.243 112 R C 1.761 178.090 176.300 0.048 0.000 1.145 112 R CA 1.774 57.904 56.100 0.052 0.000 0.976 112 R CB -0.292 30.040 30.300 0.054 0.000 0.866 112 R HN 0.441 nan 8.270 nan 0.000 0.449 113 G N -0.161 108.669 108.800 0.050 0.000 2.545 113 G HA2 -0.089 4.009 3.960 0.230 0.000 0.212 113 G HA3 -0.089 4.009 3.960 0.230 0.000 0.212 113 G C -0.180 174.746 174.900 0.044 0.000 1.144 113 G CA -0.210 44.915 45.100 0.042 0.000 0.813 113 G HN 0.180 nan 8.290 nan 0.000 0.531 114 D N 0.790 121.221 120.400 0.051 0.000 2.349 114 D HA 0.289 5.066 4.640 0.230 0.000 0.266 114 D C -0.190 176.147 176.300 0.062 0.000 1.293 114 D CA 0.013 54.046 54.000 0.055 0.000 0.926 114 D CB 1.558 42.397 40.800 0.065 0.000 1.090 114 D HN 0.138 nan 8.370 nan 0.000 0.502 115 L N 3.270 124.521 121.223 0.046 0.000 2.317 115 L HA 0.554 5.032 4.340 0.230 0.000 0.281 115 L C -1.036 175.843 176.870 0.016 0.000 1.024 115 L CA -0.506 54.362 54.840 0.048 0.000 0.810 115 L CB 1.604 43.691 42.059 0.046 0.000 1.240 115 L HN 0.121 nan 8.230 nan 0.000 0.427 116 V N 3.325 123.253 119.914 0.023 0.000 2.914 116 V HA 0.456 4.714 4.120 0.230 0.000 0.314 116 V C -0.713 175.349 176.094 -0.053 0.000 1.084 116 V CA -0.694 61.555 62.300 -0.085 0.000 0.963 116 V CB 1.942 33.715 31.823 -0.082 0.000 1.025 116 V HN 0.755 nan 8.190 nan 0.000 0.432 117 H N 3.191 121.996 119.070 -0.442 0.000 2.504 117 H HA 0.626 5.322 4.556 0.233 0.000 0.322 117 H C -0.994 173.947 175.328 -0.644 0.000 1.055 117 H CA -0.609 55.143 56.048 -0.492 0.000 1.231 117 H CB 1.459 30.934 29.762 -0.477 0.000 1.417 117 H HN 0.356 nan 8.280 nan 0.000 0.472 118 L N 4.385 125.395 121.223 -0.355 0.000 2.334 118 L HA 0.389 4.867 4.340 0.230 0.000 0.273 118 L C -0.424 176.284 176.870 -0.271 0.000 1.013 118 L CA -0.904 53.731 54.840 -0.343 0.000 0.816 118 L CB 2.087 43.941 42.059 -0.341 0.000 1.278 118 L HN 0.417 nan 8.230 nan 0.000 0.431 119 L N 3.383 124.457 121.223 -0.249 0.000 2.276 119 L HA 0.281 4.758 4.340 0.230 0.000 0.286 119 L C -1.539 175.148 176.870 -0.304 0.000 1.061 119 L CA -1.642 52.995 54.840 -0.339 0.000 0.807 119 L CB 1.417 43.136 42.059 -0.566 0.000 1.177 119 L HN 0.339 nan 8.230 nan 0.000 0.429 120 P HA -0.237 nan 4.420 nan 0.000 0.216 120 P C 1.365 178.627 177.300 -0.064 0.000 1.150 120 P CA 1.035 64.043 63.100 -0.152 0.000 0.843 120 P CB 0.194 31.777 31.700 -0.195 0.000 0.787 121 Q N -1.901 117.740 119.800 -0.265 0.000 2.308 121 Q HA -0.167 4.311 4.340 0.230 0.000 0.209 121 Q C 0.695 176.705 176.000 0.017 0.000 0.985 121 Q CA 1.301 57.026 55.803 -0.131 0.000 0.881 121 Q CB -0.258 28.251 28.738 -0.381 0.000 0.917 121 Q HN 0.169 nan 8.270 nan 0.000 0.443 122 F N -1.007 118.835 119.950 -0.180 0.000 2.706 122 F HA 0.220 4.885 4.527 0.230 0.000 0.313 122 F C 0.237 175.986 175.800 -0.085 0.000 1.096 122 F CA -0.605 57.191 58.000 -0.339 0.000 1.219 122 F CB 0.597 39.281 39.000 -0.526 0.000 1.051 122 F HN -0.081 nan 8.300 nan 0.000 0.568 123 V N -0.722 119.282 119.914 0.150 0.000 2.815 123 V HA 0.918 5.176 4.120 0.230 0.000 0.314 123 V C -0.475 175.692 176.094 0.120 0.000 1.064 123 V CA -1.253 61.119 62.300 0.120 0.000 0.952 123 V CB 1.740 33.602 31.823 0.065 0.000 1.020 123 V HN -0.096 nan 8.190 nan 0.000 0.439 124 V N 0.348 120.326 119.914 0.106 0.000 2.656 124 V HA 0.812 5.070 4.120 0.230 0.000 0.307 124 V C -2.738 173.395 176.094 0.065 0.000 1.051 124 V CA -2.391 59.952 62.300 0.072 0.000 0.893 124 V CB 1.553 33.410 31.823 0.055 0.000 0.999 124 V HN 0.862 nan 8.190 nan 0.000 0.426 125 P HA 0.370 nan 4.420 nan 0.000 0.271 125 P C -0.783 176.529 177.300 0.020 0.000 1.218 125 P CA -0.092 63.068 63.100 0.099 0.000 0.780 125 P CB 1.303 33.114 31.700 0.185 0.000 0.901 126 V N 3.402 123.329 119.914 0.022 0.000 2.531 126 V HA 0.285 4.543 4.120 0.230 0.000 0.301 126 V C -0.596 175.578 176.094 0.133 0.000 1.034 126 V CA -0.660 61.591 62.300 -0.082 0.000 0.865 126 V CB 1.159 32.927 31.823 -0.092 0.000 0.995 126 V HN 0.389 nan 8.190 nan 0.000 0.424 127 Y N 3.666 123.983 120.300 0.027 0.000 2.350 127 Y HA 0.270 4.956 4.550 0.227 0.000 0.340 127 Y C 1.205 177.107 175.900 0.004 0.000 1.006 127 Y CA -0.006 58.108 58.100 0.024 0.000 1.166 127 Y CB 0.825 39.298 38.460 0.022 0.000 1.168 127 Y HN 0.789 nan 8.280 nan 0.000 0.502 128 N N 0.000 118.751 118.700 0.084 0.000 1.763 128 N HA 0.000 4.878 4.740 0.230 0.000 0.220 128 N CA 0.000 53.084 53.050 0.058 0.000 0.885 128 N CB 0.000 38.541 38.487 0.089 0.000 1.341 128 N HN 0.000 nan 8.380 nan 0.000 0.667