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 1h52_1_A DATA FIRST_RESID 2 DATA SEQUENCE DNSRYTHFLT QHYDAKPQGR DDRYcESIMR RRGLTSPcKD INTFIHGNKR DATA SEQUENCE SIKAIcENKN GNPHRENLRI SKSSFQVTTc KLHGGSPWPP cQYRATAGFR DATA SEQUENCE NVVVAcENGL PVHLDQSIFR RP 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.339 176.300 0.065 0.000 2.045 2 D CA 0.000 54.025 54.000 0.042 0.000 0.868 2 D CB 0.000 40.825 40.800 0.042 0.000 0.688 3 N N -0.252 118.503 118.700 0.091 0.000 2.327 3 N HA 0.068 4.817 4.740 0.014 0.000 0.231 3 N C 0.943 176.560 175.510 0.178 0.000 1.130 3 N CA 0.363 53.507 53.050 0.157 0.000 0.845 3 N CB 0.432 39.037 38.487 0.197 0.000 1.073 3 N HN 0.486 nan 8.380 nan 0.000 0.496 4 S N 0.651 116.425 115.700 0.123 0.000 2.406 4 S HA -0.024 4.454 4.470 0.014 0.000 0.228 4 S C 1.842 176.535 174.600 0.156 0.000 1.020 4 S CA 0.403 58.668 58.200 0.108 0.000 0.965 4 S CB 0.001 63.236 63.200 0.059 0.000 0.798 4 S HN 0.240 nan 8.310 nan 0.000 0.488 5 R N -0.781 119.825 120.500 0.177 0.000 2.153 5 R HA 0.089 4.437 4.340 0.014 0.000 0.218 5 R C 2.195 178.678 176.300 0.305 0.000 1.072 5 R CA 1.081 57.324 56.100 0.238 0.000 0.990 5 R CB -0.399 30.012 30.300 0.185 0.000 0.889 5 R HN 0.567 nan 8.270 nan 0.000 0.452 6 Y N 1.813 122.194 120.300 0.134 0.000 2.153 6 Y HA -0.197 4.361 4.550 0.013 0.000 0.289 6 Y C 2.484 178.508 175.900 0.207 0.000 1.127 6 Y CA 1.854 60.030 58.100 0.128 0.000 1.131 6 Y CB -0.723 37.767 38.460 0.050 0.000 0.995 6 Y HN 0.042 nan 8.280 nan 0.000 0.505 7 T N -2.212 112.331 114.554 -0.019 0.000 2.833 7 T HA -0.251 4.107 4.350 0.014 0.000 0.269 7 T C 1.996 176.709 174.700 0.021 0.000 1.054 7 T CA 1.845 63.872 62.100 -0.123 0.000 1.135 7 T CB -1.035 67.836 68.868 0.004 0.000 0.869 7 T HN 0.701 nan 8.240 nan 0.000 0.466 8 H N -0.451 118.631 119.070 0.021 0.000 2.395 8 H HA -0.023 4.542 4.556 0.016 0.000 0.299 8 H C 2.038 177.391 175.328 0.040 0.000 1.070 8 H CA 1.261 57.325 56.048 0.027 0.000 1.356 8 H CB -0.228 29.569 29.762 0.058 0.000 1.401 8 H HN 0.469 nan 8.280 nan 0.000 0.524 9 F N 1.562 121.465 119.950 -0.079 0.000 2.095 9 F HA -0.210 4.324 4.527 0.011 0.000 0.298 9 F C 2.188 177.920 175.800 -0.114 0.000 1.104 9 F CA 1.261 59.220 58.000 -0.068 0.000 1.232 9 F CB -0.599 38.440 39.000 0.066 0.000 0.987 9 F HN 0.060 nan 8.300 nan 0.000 0.475 10 L N -0.258 120.916 121.223 -0.081 0.000 2.079 10 L HA -0.244 4.104 4.340 0.014 0.000 0.210 10 L C 2.363 179.154 176.870 -0.131 0.000 1.081 10 L CA 1.821 56.585 54.840 -0.126 0.000 0.752 10 L CB -1.228 40.756 42.059 -0.124 0.000 0.896 10 L HN 0.216 nan 8.230 nan 0.000 0.433 11 T N -0.944 113.519 114.554 -0.152 0.000 2.746 11 T HA -0.198 4.161 4.350 0.014 0.000 0.267 11 T C 1.849 176.410 174.700 -0.231 0.000 1.039 11 T CA 1.283 63.313 62.100 -0.117 0.000 1.142 11 T CB -0.073 68.776 68.868 -0.031 0.000 0.866 11 T HN 0.436 nan 8.240 nan 0.000 0.444 12 Q N -0.591 118.879 119.800 -0.551 0.000 2.354 12 Q HA 0.051 4.400 4.340 0.014 0.000 0.203 12 Q C 0.988 176.168 176.000 -1.366 0.000 0.933 12 Q CA 0.714 55.959 55.803 -0.930 0.000 0.901 12 Q CB 0.346 28.317 28.738 -1.278 0.000 1.007 12 Q HN 0.617 nan 8.270 nan 0.000 0.495 13 H N -1.987 116.673 119.070 -0.684 0.000 3.230 13 H HA 0.159 4.725 4.556 0.016 0.000 0.259 13 H C -1.020 174.093 175.328 -0.358 0.000 1.195 13 H CA -0.124 55.471 56.048 -0.756 0.000 1.112 13 H CB 0.618 29.737 29.762 -1.072 0.000 1.638 13 H HN 0.056 nan 8.280 nan 0.000 0.624 14 Y N 1.749 121.950 120.300 -0.164 0.000 2.391 14 Y HA 0.426 4.983 4.550 0.012 0.000 0.341 14 Y C -1.344 174.616 175.900 0.100 0.000 0.965 14 Y CA -1.514 56.561 58.100 -0.041 0.000 1.067 14 Y CB 1.624 40.043 38.460 -0.068 0.000 1.199 14 Y HN -0.066 nan 8.280 nan 0.000 0.450 15 D N 4.489 124.602 120.400 -0.480 0.000 2.323 15 D HA 0.471 5.119 4.640 0.014 0.000 0.242 15 D C 0.380 176.455 176.300 -0.376 0.000 1.347 15 D CA 0.321 54.109 54.000 -0.353 0.000 0.988 15 D CB 1.260 42.044 40.800 -0.027 0.000 1.314 15 D HN 0.727 nan 8.370 nan 0.000 0.564 16 A N 4.287 126.700 122.820 -0.678 0.000 1.863 16 A HA -0.149 4.180 4.320 0.014 0.000 0.218 16 A C 0.942 178.482 177.584 -0.074 0.000 1.233 16 A CA 1.326 53.177 52.037 -0.310 0.000 0.655 16 A CB -0.014 18.906 19.000 -0.134 0.000 0.839 16 A HN 0.374 nan 8.150 nan 0.000 0.454 17 K N 0.425 120.767 120.400 -0.096 0.000 2.624 17 K HA 0.377 4.705 4.320 0.014 0.000 0.200 17 K C -2.871 173.627 176.600 -0.170 0.000 1.036 17 K CA -1.469 54.754 56.287 -0.108 0.000 1.029 17 K CB 1.107 33.568 32.500 -0.064 0.000 1.317 17 K HN 0.280 nan 8.250 nan 0.000 0.555 18 P HA 0.086 nan 4.420 nan 0.000 0.274 18 P C 0.734 177.835 177.300 -0.333 0.000 1.237 18 P CA -0.265 62.610 63.100 -0.375 0.000 0.793 18 P CB 0.902 32.114 31.700 -0.814 0.000 0.977 19 Q N 0.488 120.129 119.800 -0.265 0.000 2.141 19 Q HA 0.169 4.518 4.340 0.014 0.000 0.194 19 Q C 0.581 176.440 176.000 -0.235 0.000 0.975 19 Q CA 0.376 56.061 55.803 -0.197 0.000 0.834 19 Q CB -0.483 28.186 28.738 -0.114 0.000 0.916 19 Q HN 0.435 nan 8.270 nan 0.000 0.484 20 G N 0.216 108.872 108.800 -0.241 0.000 2.416 20 G HA2 0.541 4.510 3.960 0.014 0.000 0.329 20 G HA3 0.541 4.510 3.960 0.014 0.000 0.329 20 G C -0.907 173.762 174.900 -0.385 0.000 1.173 20 G CA -0.946 44.021 45.100 -0.222 0.000 0.929 20 G HN 0.192 nan 8.290 nan 0.000 0.475 21 R N 1.091 121.385 120.500 -0.344 0.000 2.935 21 R HA 0.202 4.551 4.340 0.014 0.000 0.354 21 R C -0.263 175.991 176.300 -0.077 0.000 1.206 21 R CA -0.532 55.322 56.100 -0.409 0.000 1.082 21 R CB 0.433 30.498 30.300 -0.391 0.000 1.431 21 R HN 0.734 nan 8.270 nan 0.000 0.582 22 D N -1.333 119.065 120.400 -0.004 0.000 2.466 22 D HA 0.052 4.701 4.640 0.014 0.000 0.262 22 D C 0.394 176.759 176.300 0.108 0.000 1.177 22 D CA -0.578 53.449 54.000 0.044 0.000 1.035 22 D CB 0.666 41.476 40.800 0.017 0.000 1.105 22 D HN -0.255 nan 8.370 nan 0.000 0.551 23 D N -0.351 120.094 120.400 0.075 0.000 2.133 23 D HA -0.197 4.452 4.640 0.014 0.000 0.192 23 D C 2.068 178.423 176.300 0.091 0.000 1.001 23 D CA 1.696 55.746 54.000 0.085 0.000 0.844 23 D CB -0.148 40.680 40.800 0.047 0.000 0.944 23 D HN 0.428 nan 8.370 nan 0.000 0.447 24 R N -0.653 119.890 120.500 0.071 0.000 2.096 24 R HA -0.153 4.196 4.340 0.014 0.000 0.235 24 R C 2.337 178.672 176.300 0.059 0.000 1.127 24 R CA 1.095 57.229 56.100 0.056 0.000 0.968 24 R CB -0.631 29.693 30.300 0.040 0.000 0.861 24 R HN 0.348 nan 8.270 nan 0.000 0.440 25 Y N 0.886 121.156 120.300 -0.049 0.000 2.128 25 Y HA -0.309 4.248 4.550 0.011 0.000 0.284 25 Y C 2.212 178.044 175.900 -0.114 0.000 1.154 25 Y CA 1.244 59.286 58.100 -0.096 0.000 1.149 25 Y CB -0.676 37.712 38.460 -0.120 0.000 0.976 25 Y HN 0.017 nan 8.280 nan 0.000 0.505 26 c N 1.083 119.588 118.600 -0.159 0.000 2.393 26 c HA -0.225 4.353 4.570 0.014 0.000 0.276 26 c C 2.604 176.553 174.090 -0.235 0.000 1.215 26 c CA 1.794 57.945 56.329 -0.297 0.000 1.743 26 c CB -1.147 41.329 42.510 -0.056 0.000 2.044 26 c HN 0.673 nan 8.230 nan 0.000 0.464 27 E N 0.022 120.222 120.200 0.001 0.000 2.085 27 E HA -0.203 4.156 4.350 0.014 0.000 0.194 27 E C 2.324 178.915 176.600 -0.014 0.000 0.994 27 E CA 1.548 58.017 56.400 0.116 0.000 0.801 27 E CB -0.226 29.549 29.700 0.125 0.000 0.743 27 E HN 0.604 nan 8.360 nan 0.000 0.453 28 S N 0.500 116.138 115.700 -0.103 0.000 2.345 28 S HA -0.094 4.384 4.470 0.014 0.000 0.219 28 S C 2.009 176.480 174.600 -0.214 0.000 1.031 28 S CA 0.749 58.873 58.200 -0.127 0.000 0.984 28 S CB -0.113 63.018 63.200 -0.114 0.000 0.874 28 S HN 0.301 nan 8.310 nan 0.000 0.451 29 I N 0.889 121.204 120.570 -0.426 0.000 2.439 29 I HA -0.095 4.084 4.170 0.014 0.000 0.251 29 I C 1.980 177.916 176.117 -0.303 0.000 1.139 29 I CA 0.990 61.984 61.300 -0.510 0.000 1.438 29 I CB -0.096 37.258 38.000 -1.076 0.000 1.085 29 I HN 0.340 nan 8.210 nan 0.000 0.427 30 M N 0.108 119.561 119.600 -0.246 0.000 2.213 30 M HA -0.163 4.326 4.480 0.014 0.000 0.263 30 M C 2.274 178.557 176.300 -0.028 0.000 1.062 30 M CA 1.590 56.826 55.300 -0.106 0.000 1.105 30 M CB -1.128 31.339 32.600 -0.221 0.000 1.385 30 M HN 0.257 nan 8.290 nan 0.000 0.417 31 R N -0.512 119.972 120.500 -0.026 0.000 2.057 31 R HA -0.027 4.322 4.340 0.014 0.000 0.229 31 R C 2.327 178.617 176.300 -0.016 0.000 1.136 31 R CA 0.940 57.042 56.100 0.003 0.000 0.952 31 R CB -0.266 30.038 30.300 0.006 0.000 0.848 31 R HN 0.348 nan 8.270 nan 0.000 0.430 32 R N 0.351 120.821 120.500 -0.050 0.000 2.127 32 R HA -0.054 4.295 4.340 0.014 0.000 0.238 32 R C 1.540 177.821 176.300 -0.032 0.000 1.134 32 R CA 1.009 57.080 56.100 -0.049 0.000 0.975 32 R CB -0.014 30.235 30.300 -0.084 0.000 0.865 32 R HN 0.050 nan 8.270 nan 0.000 0.447 33 R N -0.171 120.312 120.500 -0.029 0.000 2.335 33 R HA 0.091 4.440 4.340 0.014 0.000 0.223 33 R C 0.757 177.059 176.300 0.003 0.000 0.940 33 R CA 0.459 56.556 56.100 -0.005 0.000 1.086 33 R CB -0.093 30.227 30.300 0.033 0.000 1.073 33 R HN 0.418 nan 8.270 nan 0.000 0.504 34 G N 1.191 109.997 108.800 0.009 0.000 2.225 34 G HA2 -0.243 3.725 3.960 0.014 0.000 0.267 34 G HA3 -0.243 3.725 3.960 0.014 0.000 0.267 34 G C 0.120 175.033 174.900 0.023 0.000 1.024 34 G CA 0.026 45.141 45.100 0.025 0.000 0.784 34 G HN 0.235 nan 8.290 nan 0.000 0.507 35 L N 1.268 122.496 121.223 0.009 0.000 2.984 35 L HA 0.385 4.734 4.340 0.014 0.000 0.246 35 L C 1.805 178.694 176.870 0.032 0.000 1.268 35 L CA 1.173 56.011 54.840 -0.003 0.000 1.054 35 L CB 0.170 42.197 42.059 -0.053 0.000 1.393 35 L HN 0.462 nan 8.230 nan 0.000 0.532 36 T N -5.026 109.554 114.554 0.043 0.000 3.145 36 T HA 0.232 4.591 4.350 0.014 0.000 0.281 36 T C 0.490 175.207 174.700 0.029 0.000 1.003 36 T CA 0.188 62.322 62.100 0.057 0.000 0.901 36 T CB 0.038 68.960 68.868 0.091 0.000 1.112 36 T HN 0.155 nan 8.240 nan 0.000 0.535 37 S N 1.693 117.403 115.700 0.017 0.000 2.381 37 S HA 0.539 5.017 4.470 0.014 0.000 0.193 37 S C -2.808 171.776 174.600 -0.027 0.000 1.287 37 S CA -1.019 57.235 58.200 0.090 0.000 1.199 37 S CB 1.068 64.453 63.200 0.309 0.000 1.214 37 S HN 0.272 nan 8.310 nan 0.000 0.444 38 P HA 0.410 nan 4.420 nan 0.000 0.276 38 P C -0.280 176.779 177.300 -0.401 0.000 1.261 38 P CA -0.548 61.981 63.100 -0.951 0.000 0.800 38 P CB 0.559 31.501 31.700 -1.264 0.000 1.066 39 c N 1.244 119.628 118.600 -0.361 0.000 2.638 39 c HA 0.110 4.688 4.570 0.014 0.000 0.410 39 c C 1.209 175.260 174.090 -0.065 0.000 1.404 39 c CA -0.170 56.085 56.329 -0.123 0.000 1.651 39 c CB -1.798 40.612 42.510 -0.166 0.000 2.495 39 c HN 0.503 nan 8.230 nan 0.000 0.606 40 K N 2.587 123.021 120.400 0.057 0.000 2.350 40 K HA 0.014 4.343 4.320 0.014 0.000 0.279 40 K C 1.064 177.742 176.600 0.129 0.000 1.027 40 K CA -0.258 56.052 56.287 0.038 0.000 0.969 40 K CB 0.434 32.937 32.500 0.005 0.000 0.954 40 K HN 0.683 nan 8.250 nan 0.000 0.474 41 D N 2.530 122.970 120.400 0.066 0.000 2.117 41 D HA -0.051 4.598 4.640 0.014 0.000 0.198 41 D C 0.183 176.580 176.300 0.161 0.000 0.982 41 D CA 1.147 55.203 54.000 0.093 0.000 0.828 41 D CB 0.280 41.101 40.800 0.035 0.000 0.967 41 D HN 0.487 nan 8.370 nan 0.000 0.464 42 I N -0.105 120.527 120.570 0.103 0.000 2.644 42 I HA 0.280 4.458 4.170 0.014 0.000 0.291 42 I C -1.781 174.334 176.117 -0.003 0.000 1.180 42 I CA -0.635 60.712 61.300 0.078 0.000 1.040 42 I CB 2.137 40.182 38.000 0.076 0.000 1.255 42 I HN -0.274 nan 8.210 nan 0.000 0.422 43 N N 3.535 122.185 118.700 -0.084 0.000 2.324 43 N HA 0.529 5.278 4.740 0.014 0.000 0.285 43 N C -1.761 173.582 175.510 -0.278 0.000 1.076 43 N CA -0.268 52.659 53.050 -0.204 0.000 0.864 43 N CB 2.427 40.704 38.487 -0.350 0.000 1.632 43 N HN 0.475 nan 8.380 nan 0.000 0.478 44 T N 2.631 116.998 114.554 -0.311 0.000 2.829 44 T HA 0.509 4.868 4.350 0.014 0.000 0.280 44 T C -1.047 173.367 174.700 -0.477 0.000 0.999 44 T CA -0.167 61.700 62.100 -0.389 0.000 0.983 44 T CB 0.253 68.765 68.868 -0.594 0.000 0.968 44 T HN 0.253 nan 8.240 nan 0.000 0.446 45 F N 2.224 122.012 119.950 -0.270 0.000 2.443 45 F HA 0.580 5.115 4.527 0.014 0.000 0.335 45 F C 0.377 175.867 175.800 -0.515 0.000 1.104 45 F CA -1.099 56.719 58.000 -0.303 0.000 1.013 45 F CB 1.026 39.911 39.000 -0.192 0.000 1.136 45 F HN 0.316 nan 8.300 nan 0.000 0.470 46 I N 3.834 124.258 120.570 -0.243 0.000 2.385 46 I HA 0.295 4.473 4.170 0.014 0.000 0.294 46 I C -0.092 175.883 176.117 -0.238 0.000 0.988 46 I CA -0.671 60.474 61.300 -0.259 0.000 1.265 46 I CB 0.956 38.865 38.000 -0.151 0.000 1.388 46 I HN 0.517 nan 8.210 nan 0.000 0.480 47 H N 3.265 122.446 119.070 0.186 0.000 2.630 47 H HA 0.791 5.355 4.556 0.014 0.000 0.343 47 H C 0.447 175.956 175.328 0.302 0.000 1.232 47 H CA -0.308 55.823 56.048 0.138 0.000 1.294 47 H CB 1.713 31.510 29.762 0.058 0.000 1.746 47 H HN 0.838 nan 8.280 nan 0.000 0.593 48 G N 0.483 109.512 108.800 0.383 0.000 2.466 48 G HA2 -0.202 3.766 3.960 0.014 0.000 0.316 48 G HA3 -0.202 3.766 3.960 0.014 0.000 0.316 48 G C -1.004 174.153 174.900 0.428 0.000 1.270 48 G CA -0.930 44.395 45.100 0.374 0.000 0.982 48 G HN 0.588 nan 8.290 nan 0.000 0.506 49 N N 0.632 119.535 118.700 0.338 0.000 2.514 49 N HA 0.208 4.957 4.740 0.014 0.000 0.277 49 N C 1.236 176.888 175.510 0.237 0.000 1.126 49 N CA 0.024 53.242 53.050 0.279 0.000 0.978 49 N CB 1.876 40.471 38.487 0.181 0.000 1.106 49 N HN 0.744 nan 8.380 nan 0.000 0.461 50 K N 2.726 123.195 120.400 0.115 0.000 2.147 50 K HA -0.137 4.192 4.320 0.014 0.000 0.205 50 K C 1.844 178.432 176.600 -0.021 0.000 1.049 50 K CA 0.918 57.089 56.287 -0.192 0.000 0.936 50 K CB 0.181 32.525 32.500 -0.261 0.000 0.722 50 K HN 0.530 nan 8.250 nan 0.000 0.446 51 R N -0.181 120.352 120.500 0.055 0.000 2.127 51 R HA -0.077 4.271 4.340 0.014 0.000 0.238 51 R C 1.963 178.316 176.300 0.088 0.000 1.134 51 R CA 1.798 57.935 56.100 0.061 0.000 0.975 51 R CB -0.529 29.809 30.300 0.062 0.000 0.865 51 R HN -0.027 nan 8.270 nan 0.000 0.447 52 S N 1.263 117.054 115.700 0.152 0.000 2.368 52 S HA 0.009 4.488 4.470 0.014 0.000 0.224 52 S C 1.997 176.790 174.600 0.321 0.000 1.029 52 S CA 1.287 59.630 58.200 0.238 0.000 0.988 52 S CB -0.167 63.222 63.200 0.316 0.000 0.838 52 S HN 0.287 nan 8.310 nan 0.000 0.462 53 I N 1.714 122.418 120.570 0.224 0.000 2.252 53 I HA -0.165 4.014 4.170 0.014 0.000 0.245 53 I C 2.586 178.712 176.117 0.014 0.000 1.102 53 I CA 1.084 62.409 61.300 0.042 0.000 1.385 53 I CB -0.412 37.541 38.000 -0.079 0.000 1.064 53 I HN 0.251 nan 8.210 nan 0.000 0.414 54 K N 2.358 122.765 120.400 0.012 0.000 2.097 54 K HA -0.188 4.141 4.320 0.014 0.000 0.206 54 K C 2.109 178.683 176.600 -0.044 0.000 1.049 54 K CA 1.741 57.996 56.287 -0.053 0.000 0.933 54 K CB -0.174 32.292 32.500 -0.056 0.000 0.717 54 K HN 0.278 nan 8.250 nan 0.000 0.442 55 A N 1.768 124.597 122.820 0.015 0.000 2.076 55 A HA -0.109 4.220 4.320 0.014 0.000 0.220 55 A C 2.072 179.669 177.584 0.022 0.000 1.160 55 A CA 1.234 53.285 52.037 0.022 0.000 0.653 55 A CB -0.597 18.436 19.000 0.054 0.000 0.801 55 A HN 0.419 nan 8.150 nan 0.000 0.455 56 I N -0.693 119.898 120.570 0.036 0.000 2.530 56 I HA -0.294 3.885 4.170 0.014 0.000 0.257 56 I C 1.590 177.694 176.117 -0.022 0.000 1.179 56 I CA 0.791 62.107 61.300 0.026 0.000 1.440 56 I CB -0.384 37.625 38.000 0.016 0.000 1.087 56 I HN 0.375 nan 8.210 nan 0.000 0.440 57 c N 0.536 119.104 118.600 -0.053 0.000 2.626 57 c HA 0.111 4.689 4.570 0.014 0.000 0.266 57 c C 1.244 175.306 174.090 -0.046 0.000 1.317 57 c CA -0.275 56.015 56.329 -0.065 0.000 1.716 57 c CB -1.569 40.878 42.510 -0.104 0.000 1.819 57 c HN 0.422 nan 8.230 nan 0.000 0.578 58 E N 1.107 121.288 120.200 -0.032 0.000 2.446 58 E HA 0.133 4.492 4.350 0.014 0.000 0.251 58 E C 0.915 177.508 176.600 -0.013 0.000 1.087 58 E CA -0.537 55.849 56.400 -0.024 0.000 0.937 58 E CB 0.379 30.066 29.700 -0.021 0.000 1.254 58 E HN 0.110 nan 8.360 nan 0.000 0.479 59 N N 1.564 120.258 118.700 -0.010 0.000 2.300 59 N HA -0.163 4.585 4.740 0.014 0.000 0.179 59 N C 1.170 176.679 175.510 -0.003 0.000 1.016 59 N CA 1.127 54.174 53.050 -0.006 0.000 0.876 59 N CB 0.012 38.495 38.487 -0.006 0.000 0.979 59 N HN 0.455 nan 8.380 nan 0.000 0.432 60 K N -0.765 119.633 120.400 -0.002 0.000 2.585 60 K HA -0.033 4.296 4.320 0.014 0.000 0.194 60 K C 0.233 176.835 176.600 0.004 0.000 1.037 60 K CA 0.943 57.230 56.287 0.000 0.000 0.964 60 K CB -0.146 32.354 32.500 0.000 0.000 0.787 60 K HN 0.060 nan 8.250 nan 0.000 0.488 61 N N -0.325 118.381 118.700 0.010 0.000 2.393 61 N HA 0.153 4.901 4.740 0.014 0.000 0.256 61 N C -1.453 174.076 175.510 0.031 0.000 1.449 61 N CA -0.048 53.015 53.050 0.022 0.000 0.887 61 N CB 1.485 39.999 38.487 0.045 0.000 1.374 61 N HN 0.327 nan 8.380 nan 0.000 0.503 62 G N -0.189 108.619 108.800 0.014 0.000 2.732 62 G HA2 0.425 4.393 3.960 0.014 0.000 0.296 62 G HA3 0.425 4.393 3.960 0.014 0.000 0.296 62 G C -1.686 173.218 174.900 0.006 0.000 1.448 62 G CA -0.650 44.457 45.100 0.011 0.000 0.911 62 G HN 0.154 nan 8.290 nan 0.000 0.528 63 N N 0.760 119.466 118.700 0.010 0.000 2.265 63 N HA 0.557 5.305 4.740 0.014 0.000 0.300 63 N C -2.845 172.689 175.510 0.040 0.000 1.148 63 N CA -1.528 51.534 53.050 0.021 0.000 0.772 63 N CB 3.344 41.847 38.487 0.026 0.000 1.434 63 N HN 0.167 nan 8.380 nan 0.000 0.481 64 P HA -0.005 nan 4.420 nan 0.000 0.269 64 P C -1.301 176.068 177.300 0.116 0.000 1.215 64 P CA 0.562 63.694 63.100 0.053 0.000 0.780 64 P CB 0.475 32.189 31.700 0.024 0.000 0.898 65 H N 3.085 122.146 119.070 -0.016 0.000 2.947 65 H HA 0.238 4.799 4.556 0.007 0.000 0.354 65 H C 0.544 175.863 175.328 -0.016 0.000 1.085 65 H CA -0.445 55.592 56.048 -0.018 0.000 1.253 65 H CB 0.986 30.735 29.762 -0.023 0.000 1.757 65 H HN 0.416 nan 8.280 nan 0.000 0.523 66 R N 1.043 121.278 120.500 -0.442 0.000 3.657 66 R HA -0.258 4.091 4.340 0.014 0.000 0.533 66 R C -0.234 175.995 176.300 -0.118 0.000 0.241 66 R CA 1.907 57.828 56.100 -0.298 0.000 1.659 66 R CB -1.225 28.885 30.300 -0.317 0.000 0.920 66 R HN 0.849 nan 8.270 nan 0.000 0.599 67 E N 2.802 122.959 120.200 -0.071 0.000 2.081 67 E HA 0.275 4.633 4.350 0.014 0.000 0.276 67 E C -0.304 176.290 176.600 -0.009 0.000 0.950 67 E CA 0.133 56.511 56.400 -0.035 0.000 0.776 67 E CB 0.388 30.069 29.700 -0.032 0.000 1.094 67 E HN 0.600 nan 8.360 nan 0.000 0.402 68 N N 1.175 119.873 118.700 -0.004 0.000 2.708 68 N HA -0.242 4.507 4.740 0.014 0.000 0.249 68 N C -1.223 174.304 175.510 0.028 0.000 1.097 68 N CA 0.824 53.878 53.050 0.006 0.000 0.710 68 N CB -1.491 36.992 38.487 -0.005 0.000 1.032 68 N HN 0.417 nan 8.380 nan 0.000 0.551 69 L N -1.204 120.055 121.223 0.059 0.000 2.286 69 L HA 0.746 5.094 4.340 0.014 0.000 0.265 69 L C 0.328 177.254 176.870 0.094 0.000 1.012 69 L CA -0.971 53.929 54.840 0.099 0.000 0.818 69 L CB 1.635 43.805 42.059 0.186 0.000 1.337 69 L HN 0.314 nan 8.230 nan 0.000 0.438 70 R N 0.986 121.516 120.500 0.050 0.000 2.561 70 R HA 0.667 5.016 4.340 0.014 0.000 0.297 70 R C -1.459 174.809 176.300 -0.053 0.000 0.969 70 R CA -0.303 55.805 56.100 0.014 0.000 0.879 70 R CB 1.513 31.802 30.300 -0.017 0.000 1.178 70 R HN 0.615 nan 8.270 nan 0.000 0.445 71 I N 3.168 123.696 120.570 -0.070 0.000 2.406 71 I HA 0.383 4.561 4.170 0.014 0.000 0.290 71 I C -0.314 175.775 176.117 -0.048 0.000 0.999 71 I CA -0.401 60.808 61.300 -0.152 0.000 1.124 71 I CB 1.590 39.409 38.000 -0.301 0.000 1.289 71 I HN 0.868 nan 8.210 nan 0.000 0.441 72 S N 5.859 121.561 115.700 0.003 0.000 2.579 72 S HA 0.218 4.696 4.470 0.014 0.000 0.275 72 S C 0.716 175.330 174.600 0.025 0.000 1.345 72 S CA -0.387 57.859 58.200 0.078 0.000 1.031 72 S CB 1.527 64.899 63.200 0.287 0.000 0.892 72 S HN 0.756 nan 8.310 nan 0.000 0.529 73 K N 0.890 121.296 120.400 0.009 0.000 2.137 73 K HA 0.026 4.354 4.320 0.014 0.000 0.202 73 K C 1.077 177.633 176.600 -0.073 0.000 1.052 73 K CA 0.891 57.161 56.287 -0.028 0.000 0.961 73 K CB -0.093 32.394 32.500 -0.022 0.000 0.741 73 K HN 0.818 nan 8.250 nan 0.000 0.452 74 S N 0.165 115.795 115.700 -0.117 0.000 2.632 74 S HA 0.309 4.788 4.470 0.014 0.000 0.271 74 S C 0.009 174.373 174.600 -0.393 0.000 1.260 74 S CA -0.934 57.110 58.200 -0.259 0.000 1.010 74 S CB 1.856 64.847 63.200 -0.349 0.000 0.965 74 S HN -0.058 nan 8.310 nan 0.000 0.534 75 S N 1.015 116.422 115.700 -0.488 0.000 2.616 75 S HA 0.692 5.171 4.470 0.014 0.000 0.277 75 S C -1.023 173.142 174.600 -0.726 0.000 1.234 75 S CA -0.453 57.360 58.200 -0.644 0.000 1.028 75 S CB 0.058 62.577 63.200 -1.135 0.000 0.988 75 S HN 0.598 nan 8.310 nan 0.000 0.522 76 F N 0.713 120.505 119.950 -0.264 0.000 2.563 76 F HA 0.383 4.915 4.527 0.008 0.000 0.316 76 F C 0.366 176.282 175.800 0.195 0.000 1.076 76 F CA -1.072 56.956 58.000 0.048 0.000 0.921 76 F CB 1.231 40.273 39.000 0.071 0.000 1.209 76 F HN 0.268 nan 8.300 nan 0.000 0.462 77 Q N 2.229 122.372 119.800 0.572 0.000 2.332 77 Q HA 0.507 4.855 4.340 0.014 0.000 0.263 77 Q C -0.364 175.844 176.000 0.346 0.000 0.979 77 Q CA -0.187 55.920 55.803 0.507 0.000 0.885 77 Q CB 1.772 30.751 28.738 0.402 0.000 1.218 77 Q HN 0.628 nan 8.270 nan 0.000 0.405 78 V N -0.877 119.181 119.914 0.241 0.000 3.159 78 V HA 0.817 4.945 4.120 0.014 0.000 0.308 78 V C -0.708 175.426 176.094 0.067 0.000 1.190 78 V CA -0.783 61.502 62.300 -0.024 0.000 1.037 78 V CB 2.532 34.220 31.823 -0.225 0.000 1.060 78 V HN 0.658 nan 8.190 nan 0.000 0.437 79 T N 1.308 115.871 114.554 0.015 0.000 2.949 79 T HA 0.535 4.893 4.350 0.014 0.000 0.300 79 T C -0.428 174.305 174.700 0.056 0.000 0.988 79 T CA -0.270 61.918 62.100 0.148 0.000 0.993 79 T CB 1.333 70.433 68.868 0.387 0.000 0.984 79 T HN 0.959 nan 8.240 nan 0.000 0.442 80 T N 2.683 117.229 114.554 -0.013 0.000 2.767 80 T HA 0.346 4.705 4.350 0.014 0.000 0.288 80 T C 0.057 174.782 174.700 0.042 0.000 0.963 80 T CA -0.376 61.696 62.100 -0.046 0.000 1.019 80 T CB 0.161 68.992 68.868 -0.063 0.000 0.923 80 T HN 0.681 nan 8.240 nan 0.000 0.468 81 c N 4.709 123.317 118.600 0.014 0.000 2.239 81 c HA 0.473 5.051 4.570 0.014 0.000 0.325 81 c C 0.645 174.791 174.090 0.094 0.000 1.231 81 c CA -1.115 55.211 56.329 -0.006 0.000 1.652 81 c CB -0.674 41.686 42.510 -0.251 0.000 2.284 81 c HN 0.770 nan 8.230 nan 0.000 0.499 82 K N 3.396 123.939 120.400 0.238 0.000 2.263 82 K HA 0.416 4.744 4.320 0.014 0.000 0.272 82 K C -0.328 176.508 176.600 0.393 0.000 1.033 82 K CA -0.584 55.870 56.287 0.278 0.000 0.884 82 K CB 0.775 33.379 32.500 0.175 0.000 1.107 82 K HN 0.664 nan 8.250 nan 0.000 0.460 83 L N 4.621 126.042 121.223 0.330 0.000 2.525 83 L HA 0.010 4.358 4.340 0.014 0.000 0.278 83 L C -0.502 176.379 176.870 0.019 0.000 1.218 83 L CA 0.845 55.647 54.840 -0.063 0.000 0.878 83 L CB 0.180 42.164 42.059 -0.124 0.000 1.127 83 L HN 0.636 nan 8.230 nan 0.000 0.492 84 H N 4.642 123.611 119.070 -0.169 0.000 2.658 84 H HA 0.597 5.160 4.556 0.012 0.000 0.337 84 H C -0.178 175.085 175.328 -0.107 0.000 1.009 84 H CA 0.129 56.126 56.048 -0.085 0.000 1.231 84 H CB 1.279 31.015 29.762 -0.045 0.000 1.508 84 H HN 0.927 nan 8.280 nan 0.000 0.517 85 G N 1.920 110.509 108.800 -0.352 0.000 2.440 85 G HA2 -0.087 3.881 3.960 0.014 0.000 0.684 85 G HA3 -0.087 3.881 3.960 0.014 0.000 0.684 85 G C 0.379 175.182 174.900 -0.162 0.000 1.309 85 G CA -0.194 44.767 45.100 -0.232 0.000 0.931 85 G HN 0.823 nan 8.290 nan 0.000 0.612 86 G N -0.407 108.327 108.800 -0.111 0.000 2.624 86 G HA2 0.414 4.383 3.960 0.014 0.000 0.216 86 G HA3 0.414 4.383 3.960 0.014 0.000 0.216 86 G C 1.355 176.216 174.900 -0.066 0.000 1.274 86 G CA 1.540 46.593 45.100 -0.078 0.000 0.856 86 G HN 2.096 nan 8.290 nan 0.000 0.555 87 S N 1.461 117.141 115.700 -0.033 0.000 2.806 87 S HA 0.005 4.483 4.470 0.014 0.000 0.334 87 S C -1.429 173.122 174.600 -0.083 0.000 1.226 87 S CA 0.016 58.215 58.200 -0.002 0.000 1.017 87 S CB 0.768 63.998 63.200 0.051 0.000 0.712 87 S HN 0.116 nan 8.310 nan 0.000 0.491 88 P HA 0.248 nan 4.420 nan 0.000 0.255 88 P C -0.849 176.012 177.300 -0.733 0.000 1.248 88 P CA 0.199 63.035 63.100 -0.440 0.000 0.807 88 P CB 0.187 31.578 31.700 -0.514 0.000 1.150 89 W N 0.090 121.380 121.300 -0.015 0.000 2.719 89 W HA 0.439 5.110 4.660 0.019 0.000 0.352 89 W C -2.279 174.230 176.519 -0.017 0.000 1.085 89 W CA -2.600 54.739 57.345 -0.009 0.000 1.187 89 W CB -0.228 29.228 29.460 -0.006 0.000 1.417 89 W HN -0.314 nan 8.180 nan 0.000 0.557 90 P HA -0.030 nan 4.420 nan 0.000 0.266 90 P C -1.954 175.402 177.300 0.093 0.000 1.193 90 P CA -0.341 62.830 63.100 0.118 0.000 0.770 90 P CB -0.155 31.624 31.700 0.131 0.000 0.836 91 P HA 0.137 nan 4.420 nan 0.000 0.275 91 P C -1.022 176.266 177.300 -0.021 0.000 1.227 91 P CA -0.078 63.036 63.100 0.024 0.000 0.781 91 P CB 0.562 32.272 31.700 0.018 0.000 0.906 92 c N 2.845 121.420 118.600 -0.042 0.000 2.285 92 c HA 0.361 4.940 4.570 0.014 0.000 0.335 92 c C 0.573 174.511 174.090 -0.253 0.000 1.267 92 c CA -0.275 55.940 56.329 -0.190 0.000 1.762 92 c CB -0.296 42.132 42.510 -0.137 0.000 2.365 92 c HN 0.590 nan 8.230 nan 0.000 0.527 93 Q N 1.839 121.442 119.800 -0.329 0.000 2.257 93 Q HA 0.531 4.880 4.340 0.014 0.000 0.255 93 Q C -1.638 174.155 176.000 -0.346 0.000 0.920 93 Q CA -0.183 55.504 55.803 -0.194 0.000 0.927 93 Q CB 0.800 29.510 28.738 -0.048 0.000 1.229 93 Q HN 0.744 nan 8.270 nan 0.000 0.433 94 Y N 1.360 121.689 120.300 0.047 0.000 2.499 94 Y HA 0.486 5.043 4.550 0.011 0.000 0.347 94 Y C -0.404 175.507 175.900 0.019 0.000 0.987 94 Y CA -0.903 57.224 58.100 0.045 0.000 1.044 94 Y CB 1.924 40.401 38.460 0.029 0.000 1.245 94 Y HN 0.463 nan 8.280 nan 0.000 0.461 95 R N 1.574 122.197 120.500 0.205 0.000 2.338 95 R HA 0.805 5.153 4.340 0.014 0.000 0.317 95 R C -0.883 175.490 176.300 0.122 0.000 0.968 95 R CA -0.878 55.275 56.100 0.088 0.000 0.849 95 R CB 1.534 31.841 30.300 0.012 0.000 1.128 95 R HN 0.753 nan 8.270 nan 0.000 0.448 96 A N 2.078 124.957 122.820 0.099 0.000 2.306 96 A HA 0.562 4.890 4.320 0.014 0.000 0.314 96 A C -0.463 177.168 177.584 0.078 0.000 1.164 96 A CA -0.347 51.753 52.037 0.105 0.000 0.822 96 A CB 1.325 20.403 19.000 0.131 0.000 1.130 96 A HN 0.582 nan 8.150 nan 0.000 0.496 97 T N 1.707 116.308 114.554 0.079 0.000 2.890 97 T HA 0.590 4.949 4.350 0.014 0.000 0.295 97 T C -0.056 174.685 174.700 0.067 0.000 0.993 97 T CA 0.061 62.202 62.100 0.067 0.000 0.979 97 T CB 1.298 70.210 68.868 0.073 0.000 0.967 97 T HN 1.102 nan 8.240 nan 0.000 0.441 98 A N 2.585 125.441 122.820 0.060 0.000 2.316 98 A HA 0.938 5.267 4.320 0.014 0.000 0.284 98 A C 0.583 178.225 177.584 0.096 0.000 1.115 98 A CA -0.295 51.784 52.037 0.070 0.000 0.812 98 A CB 0.614 19.635 19.000 0.035 0.000 1.064 98 A HN 1.033 nan 8.150 nan 0.000 0.489 99 G N -1.077 107.803 108.800 0.134 0.000 2.687 99 G HA2 0.592 4.561 3.960 0.014 0.000 0.291 99 G HA3 0.592 4.561 3.960 0.014 0.000 0.291 99 G C -1.832 173.249 174.900 0.302 0.000 1.420 99 G CA -0.400 44.813 45.100 0.189 0.000 0.796 99 G HN 1.084 nan 8.290 nan 0.000 0.485 100 F N 1.200 121.221 119.950 0.118 0.000 2.941 100 F HA 0.705 5.240 4.527 0.014 0.000 0.359 100 F C -0.146 175.732 175.800 0.129 0.000 1.231 100 F CA -0.744 57.329 58.000 0.121 0.000 1.089 100 F CB 0.998 40.045 39.000 0.078 0.000 1.407 100 F HN 0.891 nan 8.300 nan 0.000 0.538 101 R N 2.703 123.087 120.500 -0.194 0.000 2.764 101 R HA 0.509 4.858 4.340 0.014 0.000 0.276 101 R C -1.427 174.824 176.300 -0.083 0.000 1.021 101 R CA -1.167 54.818 56.100 -0.192 0.000 0.870 101 R CB 0.594 30.896 30.300 0.004 0.000 1.293 101 R HN 0.424 nan 8.270 nan 0.000 0.469 102 N N 0.282 118.944 118.700 -0.062 0.000 2.424 102 N HA 0.352 5.101 4.740 0.014 0.000 0.257 102 N C -0.004 175.557 175.510 0.085 0.000 1.250 102 N CA -0.386 52.691 53.050 0.045 0.000 0.946 102 N CB 0.944 39.414 38.487 -0.028 0.000 1.175 102 N HN 0.590 nan 8.380 nan 0.000 0.477 103 V N -3.649 116.338 119.914 0.122 0.000 2.960 103 V HA 0.737 4.866 4.120 0.014 0.000 0.315 103 V C -0.389 175.644 176.094 -0.101 0.000 1.087 103 V CA -1.077 61.239 62.300 0.027 0.000 0.982 103 V CB 1.615 33.469 31.823 0.053 0.000 1.039 103 V HN 0.411 nan 8.190 nan 0.000 0.437 104 V N 3.209 123.020 119.914 -0.171 0.000 2.417 104 V HA 0.773 4.901 4.120 0.014 0.000 0.291 104 V C 0.096 176.114 176.094 -0.126 0.000 1.024 104 V CA 0.035 62.214 62.300 -0.202 0.000 0.861 104 V CB 1.338 32.989 31.823 -0.286 0.000 0.985 104 V HN 1.168 nan 8.190 nan 0.000 0.436 105 V N 2.019 121.879 119.914 -0.090 0.000 3.158 105 V HA 1.070 5.199 4.120 0.014 0.000 0.311 105 V C -0.266 175.824 176.094 -0.006 0.000 1.181 105 V CA -0.932 61.320 62.300 -0.079 0.000 1.054 105 V CB 2.084 33.812 31.823 -0.158 0.000 1.085 105 V HN 1.075 nan 8.190 nan 0.000 0.446 106 A N 0.193 123.034 122.820 0.035 0.000 2.342 106 A HA 0.842 5.170 4.320 0.014 0.000 0.323 106 A C -0.408 177.151 177.584 -0.043 0.000 1.125 106 A CA -0.413 51.656 52.037 0.053 0.000 0.785 106 A CB 1.113 20.192 19.000 0.132 0.000 1.221 106 A HN 1.167 nan 8.150 nan 0.000 0.463 107 c N 0.696 119.263 118.600 -0.056 0.000 2.454 107 c HA 0.854 5.433 4.570 0.014 0.000 0.336 107 c C 0.093 174.144 174.090 -0.065 0.000 1.189 107 c CA -0.341 55.932 56.329 -0.094 0.000 1.877 107 c CB 1.121 43.572 42.510 -0.097 0.000 2.348 107 c HN 0.939 nan 8.230 nan 0.000 0.508 108 E N 1.475 121.628 120.200 -0.077 0.000 2.311 108 E HA 0.218 4.577 4.350 0.014 0.000 0.281 108 E C -0.757 175.800 176.600 -0.071 0.000 0.905 108 E CA -0.350 56.019 56.400 -0.052 0.000 0.778 108 E CB 0.664 30.350 29.700 -0.023 0.000 1.240 108 E HN 0.741 nan 8.360 nan 0.000 0.410 109 N N 2.876 121.540 118.700 -0.061 0.000 2.721 109 N HA -0.242 4.506 4.740 0.014 0.000 0.249 109 N C 0.585 176.033 175.510 -0.104 0.000 1.072 109 N CA 1.614 54.623 53.050 -0.067 0.000 0.710 109 N CB -1.317 37.138 38.487 -0.054 0.000 0.993 109 N HN 0.999 nan 8.380 nan 0.000 0.547 110 G N -1.757 106.977 108.800 -0.111 0.000 2.159 110 G HA2 -0.307 3.662 3.960 0.014 0.000 0.256 110 G HA3 -0.307 3.662 3.960 0.014 0.000 0.256 110 G C -0.107 174.662 174.900 -0.219 0.000 0.977 110 G CA 0.681 45.698 45.100 -0.138 0.000 0.652 110 G HN 0.446 nan 8.290 nan 0.000 0.531 111 L N 0.985 122.051 121.223 -0.262 0.000 2.370 111 L HA 0.569 4.918 4.340 0.014 0.000 0.266 111 L C -2.148 174.540 176.870 -0.303 0.000 1.002 111 L CA -2.704 51.879 54.840 -0.428 0.000 0.818 111 L CB 2.554 44.180 42.059 -0.720 0.000 1.325 111 L HN -0.149 nan 8.230 nan 0.000 0.418 112 P HA 0.016 nan 4.420 nan 0.000 0.271 112 P C 0.111 177.091 177.300 -0.533 0.000 1.226 112 P CA 0.032 62.778 63.100 -0.591 0.000 0.765 112 P CB 1.318 32.391 31.700 -1.046 0.000 0.835 113 V N -0.053 119.687 119.914 -0.291 0.000 3.252 113 V HA 0.415 4.544 4.120 0.014 0.000 0.320 113 V C -0.194 176.040 176.094 0.233 0.000 1.459 113 V CA -0.023 62.298 62.300 0.034 0.000 1.095 113 V CB -1.005 30.874 31.823 0.092 0.000 0.997 113 V HN 0.658 nan 8.190 nan 0.000 0.469 114 H N -0.266 118.828 119.070 0.041 0.000 3.123 114 H HA 0.632 5.197 4.556 0.016 0.000 0.346 114 H C -2.196 173.209 175.328 0.128 0.000 1.138 114 H CA -0.514 55.628 56.048 0.156 0.000 1.273 114 H CB 1.712 31.512 29.762 0.064 0.000 1.926 114 H HN 0.241 nan 8.280 nan 0.000 0.524 115 L N 3.971 124.863 121.223 -0.552 0.000 2.305 115 L HA 0.304 4.653 4.340 0.014 0.000 0.284 115 L C -0.618 175.796 176.870 -0.761 0.000 1.013 115 L CA -0.741 53.760 54.840 -0.565 0.000 0.819 115 L CB 1.263 42.762 42.059 -0.934 0.000 1.227 115 L HN 0.799 nan 8.230 nan 0.000 0.417 116 D N 4.150 124.281 120.400 -0.448 0.000 2.374 116 D HA 0.039 4.688 4.640 0.014 0.000 0.240 116 D C 0.898 177.115 176.300 -0.139 0.000 1.229 116 D CA -0.008 53.852 54.000 -0.234 0.000 0.895 116 D CB 1.076 41.828 40.800 -0.079 0.000 1.046 116 D HN 0.461 nan 8.370 nan 0.000 0.498 117 Q N 1.946 121.706 119.800 -0.067 0.000 2.364 117 Q HA -0.113 4.236 4.340 0.014 0.000 0.207 117 Q C 1.888 177.904 176.000 0.026 0.000 0.970 117 Q CA 0.750 56.590 55.803 0.063 0.000 0.888 117 Q CB -0.107 28.669 28.738 0.064 0.000 0.951 117 Q HN 0.659 nan 8.270 nan 0.000 0.469 118 S N 1.410 117.096 115.700 -0.024 0.000 2.402 118 S HA -0.186 4.293 4.470 0.014 0.000 0.233 118 S C 1.991 176.531 174.600 -0.101 0.000 1.030 118 S CA 1.379 59.561 58.200 -0.030 0.000 1.003 118 S CB -0.888 62.306 63.200 -0.011 0.000 0.813 118 S HN 0.613 nan 8.310 nan 0.000 0.477 119 I N -2.666 117.746 120.570 -0.263 0.000 2.756 119 I HA 0.104 4.282 4.170 0.014 0.000 0.262 119 I C 1.178 177.016 176.117 -0.465 0.000 1.225 119 I CA 1.135 62.186 61.300 -0.415 0.000 1.472 119 I CB -0.364 37.267 38.000 -0.616 0.000 1.094 119 I HN 0.153 nan 8.210 nan 0.000 0.454 120 F N 0.999 120.937 119.950 -0.020 0.000 2.706 120 F HA 0.384 4.924 4.527 0.021 0.000 0.308 120 F C 1.179 176.983 175.800 0.006 0.000 1.095 120 F CA -0.699 57.297 58.000 -0.007 0.000 1.244 120 F CB -0.240 38.747 39.000 -0.021 0.000 1.063 120 F HN -0.134 nan 8.300 nan 0.000 0.582 121 R N 2.352 122.927 120.500 0.125 0.000 2.446 121 R HA 0.304 4.653 4.340 0.014 0.000 0.314 121 R C -0.653 175.692 176.300 0.075 0.000 1.003 121 R CA 0.520 56.675 56.100 0.091 0.000 1.018 121 R CB 0.069 30.400 30.300 0.053 0.000 0.945 121 R HN 0.157 nan 8.270 nan 0.000 0.419 122 R N 4.682 125.232 120.500 0.083 0.000 2.523 122 R HA 0.231 4.580 4.340 0.014 0.000 0.278 122 R C -2.280 174.063 176.300 0.072 0.000 1.150 122 R CA -1.653 54.489 56.100 0.070 0.000 0.987 122 R CB 1.296 31.642 30.300 0.077 0.000 1.232 122 R HN 0.576 nan 8.270 nan 0.000 0.424 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.136 63.100 0.061 0.000 0.800 123 P CB 0.000 31.728 31.700 0.047 0.000 0.726