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 1jug_1_A DATA FIRST_RESID 1 DATA SEQUENCE KILKKQELcK NLVAQGMNGY QHITLPNWVc TAFHESSYNT RATNHNTDGS DATA SEQUENCE TDYGILQINS RYWcHDGKTP GSKNAcNISc SKLLDDDITD DLKcAKKIAG DATA SEQUENCE EAKGLTPWVA WKSKcRGHDL SKFKc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.636 176.600 0.059 0.000 0.988 1 K CA 0.000 56.312 56.287 0.042 0.000 0.838 1 K CB 0.000 32.518 32.500 0.031 0.000 1.064 2 I N 5.816 126.427 120.570 0.068 0.000 2.347 2 I HA 0.191 4.360 4.170 -0.001 0.000 0.283 2 I C 0.435 176.615 176.117 0.104 0.000 1.058 2 I CA -0.722 60.643 61.300 0.108 0.000 1.202 2 I CB 0.720 38.790 38.000 0.117 0.000 1.386 2 I HN 0.510 nan 8.210 nan 0.000 0.475 3 L N 5.430 126.707 121.223 0.090 0.000 2.483 3 L HA 0.140 4.479 4.340 -0.001 0.000 0.275 3 L C 0.841 177.685 176.870 -0.044 0.000 1.220 3 L CA -0.004 54.837 54.840 0.001 0.000 0.833 3 L CB 0.250 42.266 42.059 -0.071 0.000 1.102 3 L HN 0.412 nan 8.230 nan 0.000 0.490 4 K N 1.773 122.123 120.400 -0.082 0.000 2.185 4 K HA 0.062 4.381 4.320 -0.001 0.000 0.271 4 K C 0.781 177.223 176.600 -0.264 0.000 1.013 4 K CA -0.204 56.020 56.287 -0.106 0.000 0.943 4 K CB 1.016 33.482 32.500 -0.057 0.000 0.998 4 K HN 0.414 nan 8.250 nan 0.000 0.468 5 K N 1.541 121.753 120.400 -0.313 0.000 2.152 5 K HA -0.250 4.069 4.320 -0.001 0.000 0.206 5 K C 1.410 177.893 176.600 -0.194 0.000 1.048 5 K CA 1.667 57.734 56.287 -0.366 0.000 0.933 5 K CB 0.219 32.617 32.500 -0.171 0.000 0.721 5 K HN 0.338 nan 8.250 nan 0.000 0.447 6 Q N 0.687 120.415 119.800 -0.121 0.000 2.311 6 Q HA -0.066 4.273 4.340 -0.001 0.000 0.203 6 Q C 1.147 177.096 176.000 -0.086 0.000 0.954 6 Q CA 1.239 56.993 55.803 -0.081 0.000 0.885 6 Q CB 0.331 29.038 28.738 -0.053 0.000 0.963 6 Q HN 0.435 nan 8.270 nan 0.000 0.471 7 E N -0.417 119.722 120.200 -0.101 0.000 2.107 7 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 7 E C 1.688 178.225 176.600 -0.106 0.000 0.982 7 E CA 0.842 57.190 56.400 -0.088 0.000 0.809 7 E CB -0.192 29.462 29.700 -0.076 0.000 0.756 7 E HN 0.227 nan 8.360 nan 0.000 0.459 8 L N 1.362 122.494 121.223 -0.152 0.000 2.012 8 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 8 L C 2.163 178.963 176.870 -0.116 0.000 1.073 8 L CA 1.716 56.464 54.840 -0.154 0.000 0.748 8 L CB -0.722 41.198 42.059 -0.232 0.000 0.891 8 L HN 0.185 nan 8.230 nan 0.000 0.431 9 c N -0.111 118.433 118.600 -0.094 0.000 2.413 9 c HA -0.149 4.420 4.570 -0.001 0.000 0.276 9 c C 2.768 176.819 174.090 -0.064 0.000 1.248 9 c CA 0.841 57.135 56.329 -0.057 0.000 1.742 9 c CB -0.955 41.534 42.510 -0.034 0.000 2.017 9 c HN 0.502 nan 8.230 nan 0.000 0.481 10 K N 0.677 121.037 120.400 -0.067 0.000 2.057 10 K HA -0.111 4.208 4.320 -0.001 0.000 0.207 10 K C 1.857 178.411 176.600 -0.077 0.000 1.049 10 K CA 1.044 57.294 56.287 -0.061 0.000 0.931 10 K CB -0.424 32.044 32.500 -0.053 0.000 0.714 10 K HN 0.559 nan 8.250 nan 0.000 0.440 11 N N 1.006 119.651 118.700 -0.093 0.000 2.069 11 N HA -0.165 4.574 4.740 -0.001 0.000 0.191 11 N C 1.821 177.240 175.510 -0.151 0.000 1.031 11 N CA 0.904 53.886 53.050 -0.113 0.000 0.852 11 N CB -0.142 38.273 38.487 -0.120 0.000 1.018 11 N HN 0.019 nan 8.380 nan 0.000 0.423 12 L N 1.316 122.433 121.223 -0.176 0.000 1.990 12 L HA -0.149 4.190 4.340 -0.001 0.000 0.213 12 L C 2.491 179.256 176.870 -0.176 0.000 1.072 12 L CA 1.176 55.870 54.840 -0.242 0.000 0.755 12 L CB -1.376 40.560 42.059 -0.205 0.000 0.889 12 L HN -0.036 nan 8.230 nan 0.000 0.432 13 V N -0.183 119.668 119.914 -0.104 0.000 2.287 13 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 13 V C 2.711 178.761 176.094 -0.073 0.000 1.053 13 V CA 1.634 63.894 62.300 -0.066 0.000 1.027 13 V CB -1.069 30.731 31.823 -0.039 0.000 0.646 13 V HN 0.527 nan 8.190 nan 0.000 0.447 14 A N -1.042 121.730 122.820 -0.080 0.000 2.019 14 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 14 A C 1.948 179.479 177.584 -0.089 0.000 1.164 14 A CA 1.241 53.234 52.037 -0.073 0.000 0.644 14 A CB -0.303 18.656 19.000 -0.070 0.000 0.805 14 A HN 0.528 nan 8.150 nan 0.000 0.449 15 Q N -1.024 118.699 119.800 -0.129 0.000 2.280 15 Q HA 0.221 4.561 4.340 -0.001 0.000 0.202 15 Q C 1.016 176.921 176.000 -0.158 0.000 0.903 15 Q CA 0.473 56.182 55.803 -0.157 0.000 0.948 15 Q CB -0.395 28.213 28.738 -0.217 0.000 1.058 15 Q HN 0.869 nan 8.270 nan 0.000 0.493 16 G N 1.238 109.975 108.800 -0.106 0.000 2.249 16 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.273 16 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.273 16 G C 0.690 175.563 174.900 -0.045 0.000 1.036 16 G CA 0.839 45.906 45.100 -0.055 0.000 0.824 16 G HN 0.344 nan 8.290 nan 0.000 0.504 17 M N 0.774 120.301 119.600 -0.122 0.000 2.447 17 M HA 0.119 4.598 4.480 -0.001 0.000 0.264 17 M C 1.476 177.870 176.300 0.157 0.000 1.095 17 M CA 0.426 55.651 55.300 -0.126 0.000 1.125 17 M CB -0.045 32.204 32.600 -0.585 0.000 1.389 17 M HN 0.513 nan 8.290 nan 0.000 0.459 18 N N 0.813 119.573 118.700 0.099 0.000 2.438 18 N HA 0.128 4.867 4.740 -0.001 0.000 0.267 18 N C 0.890 176.474 175.510 0.124 0.000 1.222 18 N CA 1.016 54.151 53.050 0.142 0.000 0.930 18 N CB 0.132 38.662 38.487 0.071 0.000 1.083 18 N HN 0.422 nan 8.380 nan 0.000 0.476 19 G N 1.132 110.008 108.800 0.127 0.000 2.162 19 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.260 19 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.260 19 G C -0.272 174.614 174.900 -0.024 0.000 0.976 19 G CA 0.324 45.414 45.100 -0.016 0.000 0.655 19 G HN 0.797 nan 8.290 nan 0.000 0.533 20 Y N 1.555 121.889 120.300 0.056 0.000 2.605 20 Y HA 0.392 4.941 4.550 -0.001 0.000 0.336 20 Y C 1.210 177.156 175.900 0.077 0.000 1.111 20 Y CA 0.668 58.818 58.100 0.083 0.000 1.422 20 Y CB 0.553 39.128 38.460 0.191 0.000 1.193 20 Y HN 0.373 nan 8.280 nan 0.000 0.526 21 Q N 5.319 124.829 119.800 -0.484 0.000 2.481 21 Q HA -0.318 4.021 4.340 -0.001 0.000 0.272 21 Q C 0.060 176.061 176.000 0.003 0.000 1.157 21 Q CA 1.535 57.189 55.803 -0.249 0.000 0.935 21 Q CB -2.120 26.427 28.738 -0.318 0.000 1.338 21 Q HN 1.133 nan 8.270 nan 0.000 0.494 22 H N -2.431 116.588 119.070 -0.086 0.000 2.776 22 H HA -0.242 4.314 4.556 -0.001 0.000 0.300 22 H C -0.033 175.267 175.328 -0.047 0.000 1.161 22 H CA 1.131 57.154 56.048 -0.041 0.000 1.147 22 H CB -1.534 28.202 29.762 -0.044 0.000 1.366 22 H HN 0.356 nan 8.280 nan 0.000 0.397 23 I N 2.374 122.936 120.570 -0.015 0.000 2.297 23 I HA 0.061 4.230 4.170 -0.001 0.000 0.291 23 I C 1.293 177.396 176.117 -0.024 0.000 1.033 23 I CA -0.206 61.011 61.300 -0.137 0.000 1.253 23 I CB 1.253 39.007 38.000 -0.409 0.000 1.396 23 I HN 0.118 nan 8.210 nan 0.000 0.476 24 T N 3.287 117.839 114.554 -0.004 0.000 2.860 24 T HA 0.261 4.610 4.350 -0.001 0.000 0.299 24 T C 1.377 176.163 174.700 0.143 0.000 1.045 24 T CA -0.596 61.553 62.100 0.081 0.000 1.071 24 T CB 1.125 70.040 68.868 0.079 0.000 0.985 24 T HN 0.434 nan 8.240 nan 0.000 0.537 25 L N 1.612 122.960 121.223 0.208 0.000 2.013 25 L HA -0.030 4.309 4.340 -0.001 0.000 0.212 25 L C -0.385 176.621 176.870 0.227 0.000 1.073 25 L CA 1.424 56.420 54.840 0.259 0.000 0.753 25 L CB -1.758 40.401 42.059 0.167 0.000 0.890 25 L HN 0.546 nan 8.230 nan 0.000 0.432 26 P HA -0.153 nan 4.420 nan 0.000 0.217 26 P C 1.101 178.513 177.300 0.187 0.000 1.148 26 P CA 1.333 64.562 63.100 0.216 0.000 0.828 26 P CB -0.114 31.709 31.700 0.205 0.000 0.783 27 N N -1.803 116.980 118.700 0.137 0.000 2.142 27 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 27 N C 1.751 177.270 175.510 0.016 0.000 1.023 27 N CA 1.169 54.286 53.050 0.112 0.000 0.852 27 N CB -0.565 37.938 38.487 0.026 0.000 0.998 27 N HN 0.293 nan 8.380 nan 0.000 0.424 28 W N 1.207 122.496 121.300 -0.018 0.000 2.381 28 W HA -0.080 4.580 4.660 0.000 0.000 0.301 28 W C 2.330 178.803 176.519 -0.077 0.000 1.205 28 W CA 0.239 57.514 57.345 -0.117 0.000 1.285 28 W CB -0.474 28.917 29.460 -0.115 0.000 1.133 28 W HN -0.182 nan 8.180 nan 0.000 0.521 29 V N -0.522 119.538 119.914 0.245 0.000 2.358 29 V HA -0.344 3.775 4.120 -0.001 0.000 0.246 29 V C 2.108 178.233 176.094 0.051 0.000 1.047 29 V CA 1.685 64.111 62.300 0.210 0.000 1.035 29 V CB -1.289 30.685 31.823 0.252 0.000 0.658 29 V HN 0.428 nan 8.190 nan 0.000 0.452 30 c N 0.190 118.625 118.600 -0.275 0.000 2.422 30 c HA -0.182 4.387 4.570 -0.001 0.000 0.279 30 c C 2.995 176.971 174.090 -0.189 0.000 1.305 30 c CA 1.994 57.822 56.329 -0.835 0.000 1.757 30 c CB -1.242 40.891 42.510 -0.627 0.000 1.962 30 c HN 0.659 nan 8.230 nan 0.000 0.499 31 T N 0.767 115.325 114.554 0.007 0.000 2.737 31 T HA -0.068 4.281 4.350 -0.001 0.000 0.265 31 T C 2.134 176.840 174.700 0.010 0.000 1.038 31 T CA 1.799 63.930 62.100 0.051 0.000 1.144 31 T CB -0.541 68.263 68.868 -0.106 0.000 0.866 31 T HN 0.691 nan 8.240 nan 0.000 0.434 32 A N 0.679 123.522 122.820 0.038 0.000 1.969 32 A HA 0.025 4.344 4.320 -0.001 0.000 0.218 32 A C 1.992 179.590 177.584 0.024 0.000 1.169 32 A CA 1.099 53.191 52.037 0.092 0.000 0.635 32 A CB -0.838 18.288 19.000 0.211 0.000 0.810 32 A HN 0.475 nan 8.150 nan 0.000 0.445 33 F N 0.281 120.098 119.950 -0.223 0.000 2.113 33 F HA -0.113 4.413 4.527 -0.001 0.000 0.297 33 F C 2.168 177.684 175.800 -0.474 0.000 1.103 33 F CA 2.108 59.722 58.000 -0.645 0.000 1.248 33 F CB -0.480 38.129 39.000 -0.652 0.000 0.999 33 F HN 0.402 nan 8.300 nan 0.000 0.475 34 H N -0.830 118.105 119.070 -0.224 0.000 2.495 34 H HA -0.042 4.513 4.556 -0.001 0.000 0.287 34 H C 2.037 177.261 175.328 -0.173 0.000 1.033 34 H CA 1.104 57.014 56.048 -0.230 0.000 1.307 34 H CB 0.109 29.822 29.762 -0.080 0.000 1.401 34 H HN 0.207 nan 8.280 nan 0.000 0.555 35 E N 0.010 120.212 120.200 0.002 0.000 2.076 35 E HA -0.072 4.277 4.350 -0.001 0.000 0.190 35 E C 1.846 178.432 176.600 -0.023 0.000 0.979 35 E CA 1.525 57.953 56.400 0.048 0.000 0.807 35 E CB 0.154 29.927 29.700 0.123 0.000 0.761 35 E HN 0.490 nan 8.360 nan 0.000 0.454 36 S N -1.694 113.947 115.700 -0.099 0.000 2.817 36 S HA 0.124 4.593 4.470 -0.001 0.000 0.262 36 S C 0.650 175.132 174.600 -0.197 0.000 1.051 36 S CA 0.603 58.749 58.200 -0.091 0.000 1.185 36 S CB 0.656 63.861 63.200 0.008 0.000 1.152 36 S HN -0.013 nan 8.310 nan 0.000 0.653 37 S N 0.661 116.089 115.700 -0.453 0.000 3.635 37 S HA -0.234 4.235 4.470 -0.001 0.000 0.328 37 S C 0.045 174.488 174.600 -0.263 0.000 1.135 37 S CA 0.923 58.746 58.200 -0.630 0.000 0.942 37 S CB -2.287 60.673 63.200 -0.400 0.000 0.930 37 S HN 1.290 nan 8.310 nan 0.000 0.512 38 Y N -2.413 117.895 120.300 0.013 0.000 4.490 38 Y HA -0.185 4.364 4.550 -0.002 0.000 0.233 38 Y C 0.494 176.415 175.900 0.034 0.000 1.101 38 Y CA 0.699 58.834 58.100 0.058 0.000 2.010 38 Y CB -2.393 36.136 38.460 0.114 0.000 1.622 38 Y HN 0.618 nan 8.280 nan 0.000 0.675 39 N N 1.251 120.023 118.700 0.120 0.000 2.406 39 N HA 0.177 4.916 4.740 -0.001 0.000 0.251 39 N C 1.148 176.707 175.510 0.082 0.000 1.069 39 N CA 0.705 53.806 53.050 0.085 0.000 0.947 39 N CB 1.056 39.568 38.487 0.041 0.000 1.111 39 N HN 0.333 nan 8.380 nan 0.000 0.497 40 T N 1.007 115.608 114.554 0.079 0.000 3.051 40 T HA 0.009 4.358 4.350 -0.001 0.000 0.269 40 T C 1.118 175.864 174.700 0.078 0.000 1.127 40 T CA 0.913 63.057 62.100 0.073 0.000 1.107 40 T CB 0.021 68.921 68.868 0.055 0.000 0.898 40 T HN 0.457 nan 8.240 nan 0.000 0.517 41 R N 0.853 121.396 120.500 0.072 0.000 2.393 41 R HA 0.519 4.858 4.340 -0.001 0.000 0.244 41 R C 0.697 177.041 176.300 0.072 0.000 0.920 41 R CA -0.044 56.102 56.100 0.077 0.000 1.076 41 R CB 0.279 30.616 30.300 0.062 0.000 1.119 41 R HN 0.431 nan 8.270 nan 0.000 0.524 42 A N 1.793 124.651 122.820 0.063 0.000 2.477 42 A HA 0.270 4.589 4.320 -0.001 0.000 0.246 42 A C 0.482 178.082 177.584 0.027 0.000 1.078 42 A CA 0.228 52.289 52.037 0.040 0.000 0.770 42 A CB 0.324 19.340 19.000 0.026 0.000 1.011 42 A HN 0.252 nan 8.150 nan 0.000 0.494 43 T N -0.255 114.296 114.554 -0.005 0.000 2.909 43 T HA 0.642 4.991 4.350 -0.001 0.000 0.299 43 T C -0.984 173.699 174.700 -0.028 0.000 1.073 43 T CA -0.874 61.165 62.100 -0.102 0.000 0.999 43 T CB 1.593 70.372 68.868 -0.147 0.000 1.098 43 T HN 0.650 nan 8.240 nan 0.000 0.477 44 N N 0.343 118.992 118.700 -0.085 0.000 2.454 44 N HA 0.399 5.138 4.740 -0.001 0.000 0.291 44 N C -1.944 173.555 175.510 -0.018 0.000 1.079 44 N CA -0.474 52.599 53.050 0.039 0.000 0.893 44 N CB 1.130 39.620 38.487 0.005 0.000 1.512 44 N HN 0.721 nan 8.380 nan 0.000 0.497 45 H N 1.438 120.451 119.070 -0.096 0.000 2.668 45 H HA 0.403 4.958 4.556 -0.001 0.000 0.303 45 H C -0.044 175.255 175.328 -0.048 0.000 1.074 45 H CA -0.173 55.828 56.048 -0.079 0.000 1.406 45 H CB 0.451 30.177 29.762 -0.060 0.000 1.442 45 H HN 0.417 nan 8.280 nan 0.000 0.482 46 N N 0.279 118.989 118.700 0.016 0.000 2.476 46 N HA 0.035 4.774 4.740 -0.001 0.000 0.276 46 N C 1.289 176.813 175.510 0.023 0.000 1.204 46 N CA 0.017 53.078 53.050 0.019 0.000 0.974 46 N CB 1.084 39.569 38.487 -0.002 0.000 1.204 46 N HN 0.673 nan 8.380 nan 0.000 0.543 47 T N -2.736 111.830 114.554 0.019 0.000 2.962 47 T HA -0.151 4.199 4.350 -0.001 0.000 0.270 47 T C 0.765 175.469 174.700 0.006 0.000 1.088 47 T CA 1.042 63.151 62.100 0.015 0.000 1.127 47 T CB -0.215 68.662 68.868 0.014 0.000 0.883 47 T HN 0.589 nan 8.240 nan 0.000 0.493 48 D N 0.622 121.020 120.400 -0.003 0.000 2.328 48 D HA 0.242 4.881 4.640 -0.001 0.000 0.221 48 D C 1.610 177.893 176.300 -0.028 0.000 1.072 48 D CA 0.448 54.438 54.000 -0.016 0.000 0.850 48 D CB -0.637 40.149 40.800 -0.023 0.000 0.922 48 D HN 0.589 nan 8.370 nan 0.000 0.516 49 G N 0.258 109.047 108.800 -0.019 0.000 2.199 49 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.254 49 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.254 49 G C 0.467 175.337 174.900 -0.050 0.000 0.982 49 G CA 0.486 45.573 45.100 -0.023 0.000 0.632 49 G HN 0.829 nan 8.290 nan 0.000 0.529 50 S N -0.490 115.170 115.700 -0.065 0.000 2.645 50 S HA 0.776 5.246 4.470 -0.001 0.000 0.266 50 S C -0.041 174.484 174.600 -0.124 0.000 1.258 50 S CA 0.672 58.823 58.200 -0.082 0.000 0.990 50 S CB 2.096 65.238 63.200 -0.096 0.000 0.967 50 S HN 0.754 nan 8.310 nan 0.000 0.556 51 T N 1.441 115.900 114.554 -0.159 0.000 2.912 51 T HA 0.451 4.800 4.350 -0.001 0.000 0.299 51 T C -1.769 172.753 174.700 -0.296 0.000 1.052 51 T CA -0.769 61.102 62.100 -0.381 0.000 0.996 51 T CB 1.396 69.824 68.868 -0.733 0.000 1.070 51 T HN 0.635 nan 8.240 nan 0.000 0.465 52 D N 1.966 122.179 120.400 -0.311 0.000 2.232 52 D HA 0.360 4.999 4.640 -0.001 0.000 0.242 52 D C -0.860 175.278 176.300 -0.271 0.000 1.093 52 D CA -0.047 53.880 54.000 -0.121 0.000 0.845 52 D CB 1.054 41.856 40.800 0.003 0.000 1.124 52 D HN 0.416 nan 8.370 nan 0.000 0.467 53 Y N 0.555 120.889 120.300 0.057 0.000 2.393 53 Y HA 0.492 5.041 4.550 -0.001 0.000 0.341 53 Y C 1.245 177.189 175.900 0.073 0.000 0.988 53 Y CA -0.145 57.986 58.100 0.051 0.000 1.078 53 Y CB 2.070 40.554 38.460 0.040 0.000 1.203 53 Y HN 0.658 nan 8.280 nan 0.000 0.453 54 G N 2.101 111.031 108.800 0.216 0.000 2.693 54 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.226 54 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.226 54 G C 0.689 175.664 174.900 0.126 0.000 1.354 54 G CA 0.013 45.207 45.100 0.157 0.000 0.873 54 G HN 0.879 nan 8.290 nan 0.000 0.562 55 I N -0.358 120.277 120.570 0.107 0.000 2.361 55 I HA 0.034 4.203 4.170 -0.001 0.000 0.251 55 I C 2.033 178.213 176.117 0.106 0.000 1.133 55 I CA 1.585 62.945 61.300 0.100 0.000 1.413 55 I CB -0.131 37.921 38.000 0.086 0.000 1.073 55 I HN 0.381 nan 8.210 nan 0.000 0.424 56 L N 0.570 121.875 121.223 0.136 0.000 2.769 56 L HA 0.191 4.530 4.340 -0.001 0.000 0.240 56 L C 0.012 177.117 176.870 0.391 0.000 1.163 56 L CA -0.134 54.827 54.840 0.202 0.000 0.962 56 L CB 0.196 42.347 42.059 0.153 0.000 1.258 56 L HN 0.226 nan 8.230 nan 0.000 0.513 57 Q N 1.187 121.145 119.800 0.264 0.000 2.447 57 Q HA -0.183 4.156 4.340 -0.001 0.000 0.348 57 Q C -0.282 175.878 176.000 0.266 0.000 1.421 57 Q CA 0.992 56.940 55.803 0.241 0.000 0.978 57 Q CB -1.572 27.306 28.738 0.235 0.000 1.191 57 Q HN 0.483 nan 8.270 nan 0.000 0.371 58 I N 1.161 121.894 120.570 0.271 0.000 2.441 58 I HA 0.102 4.271 4.170 -0.001 0.000 0.287 58 I C 1.234 177.546 176.117 0.324 0.000 1.049 58 I CA -0.101 61.351 61.300 0.253 0.000 1.381 58 I CB 0.726 38.854 38.000 0.213 0.000 1.409 58 I HN 0.179 nan 8.210 nan 0.000 0.523 59 N N 4.026 122.952 118.700 0.377 0.000 2.499 59 N HA 0.028 4.767 4.740 -0.001 0.000 0.281 59 N C 0.807 176.486 175.510 0.283 0.000 1.098 59 N CA -0.162 53.084 53.050 0.325 0.000 0.979 59 N CB 1.318 40.005 38.487 0.334 0.000 1.121 59 N HN 0.685 nan 8.380 nan 0.000 0.466 60 S N 3.035 118.854 115.700 0.199 0.000 2.603 60 S HA -0.018 4.452 4.470 -0.001 0.000 0.220 60 S C 1.515 176.084 174.600 -0.052 0.000 0.967 60 S CA 0.026 58.294 58.200 0.114 0.000 0.920 60 S CB 0.026 63.338 63.200 0.187 0.000 0.773 60 S HN 0.749 nan 8.310 nan 0.000 0.529 61 R N -0.189 120.183 120.500 -0.213 0.000 2.128 61 R HA 0.134 4.473 4.340 -0.001 0.000 0.211 61 R C 1.043 176.967 176.300 -0.625 0.000 1.067 61 R CA 0.810 56.636 56.100 -0.457 0.000 1.010 61 R CB -0.115 29.771 30.300 -0.691 0.000 0.922 61 R HN 0.501 nan 8.270 nan 0.000 0.457 62 Y N -2.377 117.768 120.300 -0.258 0.000 2.535 62 Y HA 0.221 4.770 4.550 -0.001 0.000 0.266 62 Y C 1.051 176.490 175.900 -0.768 0.000 1.088 62 Y CA -0.172 57.539 58.100 -0.649 0.000 1.285 62 Y CB 0.092 37.828 38.460 -1.207 0.000 1.166 62 Y HN 0.032 nan 8.280 nan 0.000 0.525 63 W N -0.928 120.458 121.300 0.144 0.000 2.893 63 W HA 0.289 4.949 4.660 -0.001 0.000 0.253 63 W C 0.450 177.010 176.519 0.069 0.000 1.171 63 W CA -0.078 57.330 57.345 0.106 0.000 1.480 63 W CB 0.113 29.636 29.460 0.104 0.000 0.963 63 W HN -0.066 nan 8.180 nan 0.000 0.637 64 c N -0.968 117.778 118.600 0.243 0.000 2.848 64 c HA 0.724 5.293 4.570 -0.001 0.000 0.317 64 c C -0.577 173.569 174.090 0.094 0.000 1.260 64 c CA -1.025 55.387 56.329 0.139 0.000 1.656 64 c CB 0.931 43.482 42.510 0.069 0.000 2.174 64 c HN 0.287 nan 8.230 nan 0.000 0.479 65 H N 0.641 119.685 119.070 -0.044 0.000 2.476 65 H HA 0.515 5.070 4.556 -0.001 0.000 0.328 65 H C 0.216 175.486 175.328 -0.096 0.000 1.073 65 H CA 0.041 56.055 56.048 -0.057 0.000 1.229 65 H CB 1.161 30.898 29.762 -0.042 0.000 1.432 65 H HN 0.831 nan 8.280 nan 0.000 0.477 66 D N 2.532 122.618 120.400 -0.523 0.000 2.433 66 D HA 0.143 4.782 4.640 -0.001 0.000 0.211 66 D C 1.527 177.526 176.300 -0.502 0.000 1.114 66 D CA 0.368 54.114 54.000 -0.424 0.000 0.837 66 D CB 0.154 40.844 40.800 -0.182 0.000 0.984 66 D HN 0.841 nan 8.370 nan 0.000 0.505 67 G N 1.732 110.003 108.800 -0.882 0.000 2.184 67 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.264 67 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.264 67 G C 0.690 175.492 174.900 -0.163 0.000 0.975 67 G CA 0.684 45.525 45.100 -0.432 0.000 0.642 67 G HN 0.624 nan 8.290 nan 0.000 0.536 68 K N -0.907 119.412 120.400 -0.135 0.000 2.586 68 K HA 0.324 4.643 4.320 -0.001 0.000 0.198 68 K C -0.150 176.422 176.600 -0.046 0.000 1.170 68 K CA -0.036 56.216 56.287 -0.058 0.000 1.069 68 K CB 0.610 33.090 32.500 -0.033 0.000 0.944 68 K HN 0.154 nan 8.250 nan 0.000 0.572 69 T N 4.058 118.577 114.554 -0.058 0.000 2.794 69 T HA 0.369 4.719 4.350 -0.001 0.000 0.280 69 T C -2.702 171.969 174.700 -0.048 0.000 0.987 69 T CA -1.561 60.507 62.100 -0.054 0.000 0.993 69 T CB 1.627 70.456 68.868 -0.065 0.000 0.939 69 T HN 0.049 nan 8.240 nan 0.000 0.449 70 P HA 0.317 nan 4.420 nan 0.000 0.276 70 P C 0.850 178.107 177.300 -0.072 0.000 1.235 70 P CA 0.155 63.227 63.100 -0.047 0.000 0.772 70 P CB 0.413 32.088 31.700 -0.041 0.000 0.871 71 G N 1.676 110.442 108.800 -0.058 0.000 2.176 71 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.252 71 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.252 71 G C 0.380 175.216 174.900 -0.107 0.000 1.024 71 G CA 0.225 45.280 45.100 -0.075 0.000 0.755 71 G HN 0.796 nan 8.290 nan 0.000 0.507 72 S N -0.971 114.685 115.700 -0.074 0.000 2.537 72 S HA 0.374 4.843 4.470 -0.001 0.000 0.286 72 S C 1.485 176.042 174.600 -0.071 0.000 1.299 72 S CA 0.905 59.061 58.200 -0.072 0.000 1.067 72 S CB 0.683 63.904 63.200 0.036 0.000 0.864 72 S HN 0.469 nan 8.310 nan 0.000 0.494 73 K N 2.788 123.123 120.400 -0.108 0.000 2.370 73 K HA 0.194 4.514 4.320 -0.001 0.000 0.194 73 K C 0.418 176.977 176.600 -0.069 0.000 1.070 73 K CA 0.097 56.328 56.287 -0.092 0.000 0.998 73 K CB 0.041 32.470 32.500 -0.117 0.000 0.911 73 K HN 0.744 nan 8.250 nan 0.000 0.533 74 N N 0.824 119.501 118.700 -0.038 0.000 2.705 74 N HA -0.245 4.494 4.740 -0.001 0.000 0.255 74 N C 0.232 175.762 175.510 0.033 0.000 1.008 74 N CA 0.581 53.645 53.050 0.023 0.000 0.742 74 N CB -0.965 37.532 38.487 0.015 0.000 0.906 74 N HN 0.339 nan 8.380 nan 0.000 0.541 75 A N -0.861 121.971 122.820 0.020 0.000 2.066 75 A HA -0.048 4.271 4.320 -0.001 0.000 0.218 75 A C 2.317 180.046 177.584 0.241 0.000 1.157 75 A CA 1.292 53.378 52.037 0.081 0.000 0.670 75 A CB -0.295 18.638 19.000 -0.113 0.000 0.804 75 A HN 0.658 nan 8.150 nan 0.000 0.453 76 c N -0.915 117.872 118.600 0.312 0.000 2.618 76 c HA 0.180 4.749 4.570 -0.001 0.000 0.264 76 c C 1.113 175.280 174.090 0.129 0.000 1.334 76 c CA 0.384 56.855 56.329 0.236 0.000 1.731 76 c CB -1.537 41.120 42.510 0.245 0.000 1.852 76 c HN 0.770 nan 8.230 nan 0.000 0.566 77 N N 0.390 119.151 118.700 0.101 0.000 2.746 77 N HA -0.202 4.538 4.740 -0.001 0.000 0.250 77 N C -0.801 174.736 175.510 0.046 0.000 1.055 77 N CA 0.672 53.753 53.050 0.052 0.000 0.699 77 N CB -1.296 37.214 38.487 0.037 0.000 0.919 77 N HN 0.709 nan 8.380 nan 0.000 0.548 78 I N -0.858 119.749 120.570 0.062 0.000 2.841 78 I HA 0.370 4.539 4.170 -0.001 0.000 0.298 78 I C -0.294 175.848 176.117 0.043 0.000 1.304 78 I CA -0.761 60.565 61.300 0.044 0.000 1.019 78 I CB 1.882 39.907 38.000 0.041 0.000 1.282 78 I HN 0.126 nan 8.210 nan 0.000 0.432 79 S N 4.068 119.779 115.700 0.019 0.000 2.549 79 S HA 0.103 4.573 4.470 -0.001 0.000 0.279 79 S C 1.108 175.646 174.600 -0.104 0.000 1.321 79 S CA -0.503 57.691 58.200 -0.011 0.000 1.054 79 S CB 0.632 63.822 63.200 -0.017 0.000 0.899 79 S HN 0.795 nan 8.310 nan 0.000 0.497 80 c N 3.430 121.889 118.600 -0.235 0.000 2.410 80 c HA -0.077 4.493 4.570 -0.001 0.000 0.281 80 c C 2.963 176.780 174.090 -0.454 0.000 1.318 80 c CA 1.064 57.093 56.329 -0.500 0.000 1.776 80 c CB -1.953 39.850 42.510 -1.178 0.000 1.942 80 c HN 1.030 nan 8.230 nan 0.000 0.508 81 S N 0.804 116.330 115.700 -0.289 0.000 2.442 81 S HA -0.153 4.316 4.470 -0.001 0.000 0.236 81 S C 1.605 176.160 174.600 -0.075 0.000 1.007 81 S CA 1.245 59.357 58.200 -0.147 0.000 0.965 81 S CB -0.296 62.853 63.200 -0.086 0.000 0.773 81 S HN 0.529 nan 8.310 nan 0.000 0.504 82 K N 1.248 121.606 120.400 -0.071 0.000 2.432 82 K HA 0.267 4.586 4.320 -0.001 0.000 0.196 82 K C 1.396 177.985 176.600 -0.017 0.000 1.038 82 K CA 0.402 56.670 56.287 -0.032 0.000 0.986 82 K CB -0.447 32.039 32.500 -0.024 0.000 0.782 82 K HN 0.519 nan 8.250 nan 0.000 0.485 83 L N 0.380 121.587 121.223 -0.026 0.000 2.629 83 L HA 0.173 4.512 4.340 -0.001 0.000 0.230 83 L C 1.114 178.028 176.870 0.073 0.000 1.151 83 L CA 0.101 54.959 54.840 0.030 0.000 0.924 83 L CB -0.048 42.044 42.059 0.056 0.000 1.137 83 L HN -0.053 nan 8.230 nan 0.000 0.457 84 L N -0.565 120.691 121.223 0.056 0.000 2.906 84 L HA 0.174 4.513 4.340 -0.001 0.000 0.255 84 L C 0.284 177.187 176.870 0.055 0.000 1.166 84 L CA -0.364 54.527 54.840 0.086 0.000 0.977 84 L CB 0.114 42.244 42.059 0.117 0.000 1.313 84 L HN 0.233 nan 8.230 nan 0.000 0.549 85 D N -2.075 118.346 120.400 0.034 0.000 2.511 85 D HA 0.071 4.710 4.640 -0.001 0.000 0.276 85 D C 0.328 176.641 176.300 0.022 0.000 1.220 85 D CA -0.471 53.543 54.000 0.023 0.000 1.077 85 D CB 0.628 41.435 40.800 0.011 0.000 1.126 85 D HN -0.216 nan 8.370 nan 0.000 0.583 86 D N -1.514 118.895 120.400 0.014 0.000 2.339 86 D HA 0.038 4.677 4.640 -0.001 0.000 0.217 86 D C -0.482 175.817 176.300 -0.001 0.000 1.050 86 D CA 0.321 54.328 54.000 0.010 0.000 0.856 86 D CB -0.025 40.780 40.800 0.009 0.000 0.922 86 D HN 0.351 nan 8.370 nan 0.000 0.518 87 D N 0.753 121.150 120.400 -0.005 0.000 2.303 87 D HA 0.109 4.748 4.640 -0.001 0.000 0.236 87 D C 1.089 177.375 176.300 -0.022 0.000 1.068 87 D CA -0.580 53.410 54.000 -0.017 0.000 0.830 87 D CB 0.939 41.728 40.800 -0.019 0.000 1.109 87 D HN 0.051 nan 8.370 nan 0.000 0.496 88 I N 0.716 121.265 120.570 -0.035 0.000 3.810 88 I HA 0.109 4.278 4.170 -0.001 0.000 0.322 88 I C 1.000 177.075 176.117 -0.071 0.000 1.288 88 I CA -0.353 60.920 61.300 -0.046 0.000 1.143 88 I CB -0.048 37.919 38.000 -0.054 0.000 1.012 88 I HN 0.082 nan 8.210 nan 0.000 0.423 89 T N 2.306 116.821 114.554 -0.065 0.000 2.622 89 T HA -0.191 4.158 4.350 -0.001 0.000 0.266 89 T C 1.490 176.144 174.700 -0.077 0.000 1.047 89 T CA 2.472 64.525 62.100 -0.077 0.000 1.159 89 T CB -0.381 68.451 68.868 -0.060 0.000 0.863 89 T HN 0.684 nan 8.240 nan 0.000 0.422 90 D N 1.574 121.942 120.400 -0.052 0.000 2.178 90 D HA -0.091 4.548 4.640 -0.001 0.000 0.202 90 D C 1.429 177.704 176.300 -0.041 0.000 0.974 90 D CA 0.985 54.960 54.000 -0.041 0.000 0.841 90 D CB -0.804 39.983 40.800 -0.022 0.000 0.953 90 D HN 0.309 nan 8.370 nan 0.000 0.478 91 D N 0.412 120.789 120.400 -0.037 0.000 2.123 91 D HA -0.092 4.548 4.640 -0.001 0.000 0.196 91 D C 2.138 178.392 176.300 -0.077 0.000 0.992 91 D CA 0.791 54.775 54.000 -0.027 0.000 0.833 91 D CB -0.220 40.573 40.800 -0.012 0.000 0.954 91 D HN 0.215 nan 8.370 nan 0.000 0.455 92 L N 0.333 121.474 121.223 -0.137 0.000 2.093 92 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 92 L C 2.145 178.865 176.870 -0.250 0.000 1.085 92 L CA 1.047 55.739 54.840 -0.246 0.000 0.755 92 L CB -0.271 41.619 42.059 -0.282 0.000 0.904 92 L HN 0.044 nan 8.230 nan 0.000 0.435 93 K N -0.776 119.520 120.400 -0.172 0.000 2.097 93 K HA -0.189 4.130 4.320 -0.001 0.000 0.205 93 K C 2.265 178.799 176.600 -0.110 0.000 1.050 93 K CA 1.488 57.686 56.287 -0.148 0.000 0.938 93 K CB -0.462 31.981 32.500 -0.094 0.000 0.718 93 K HN 0.360 nan 8.250 nan 0.000 0.442 94 c N 1.215 119.772 118.600 -0.072 0.000 2.453 94 c HA -0.002 4.567 4.570 -0.001 0.000 0.277 94 c C 2.914 176.943 174.090 -0.102 0.000 1.262 94 c CA 1.076 57.376 56.329 -0.048 0.000 1.718 94 c CB -0.883 41.630 42.510 0.006 0.000 2.031 94 c HN 0.527 nan 8.230 nan 0.000 0.480 95 A N 0.147 122.931 122.820 -0.060 0.000 1.940 95 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 95 A C 2.224 179.849 177.584 0.068 0.000 1.176 95 A CA 2.004 54.092 52.037 0.084 0.000 0.631 95 A CB -0.659 18.351 19.000 0.017 0.000 0.814 95 A HN 0.780 nan 8.150 nan 0.000 0.446 96 K N -0.674 119.639 120.400 -0.144 0.000 2.097 96 K HA -0.128 4.191 4.320 -0.001 0.000 0.206 96 K C 2.194 178.802 176.600 0.012 0.000 1.049 96 K CA 1.237 57.380 56.287 -0.239 0.000 0.933 96 K CB -0.073 32.106 32.500 -0.534 0.000 0.717 96 K HN 0.265 nan 8.250 nan 0.000 0.442 97 K N 1.284 121.669 120.400 -0.026 0.000 2.057 97 K HA -0.082 4.237 4.320 -0.001 0.000 0.206 97 K C 1.951 178.503 176.600 -0.080 0.000 1.050 97 K CA 1.168 57.463 56.287 0.013 0.000 0.935 97 K CB -0.141 32.368 32.500 0.015 0.000 0.715 97 K HN 0.129 nan 8.250 nan 0.000 0.439 98 I N 0.727 121.092 120.570 -0.342 0.000 2.142 98 I HA -0.266 3.903 4.170 -0.001 0.000 0.240 98 I C 2.470 178.516 176.117 -0.119 0.000 1.078 98 I CA 1.318 62.269 61.300 -0.582 0.000 1.343 98 I CB -0.379 37.082 38.000 -0.899 0.000 1.046 98 I HN 0.086 nan 8.210 nan 0.000 0.405 99 A N 0.879 123.803 122.820 0.173 0.000 1.930 99 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 99 A C 2.423 180.148 177.584 0.234 0.000 1.175 99 A CA 1.774 53.992 52.037 0.303 0.000 0.627 99 A CB -1.381 17.951 19.000 0.554 0.000 0.815 99 A HN 0.468 nan 8.150 nan 0.000 0.443 100 G N -0.321 108.665 108.800 0.311 0.000 2.421 100 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.216 100 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.216 100 G C 1.421 176.389 174.900 0.112 0.000 1.171 100 G CA 0.979 46.209 45.100 0.216 0.000 0.775 100 G HN 0.652 nan 8.290 nan 0.000 0.543 101 E N 0.481 120.748 120.200 0.113 0.000 2.106 101 E HA 0.024 4.373 4.350 -0.001 0.000 0.192 101 E C 2.724 179.359 176.600 0.058 0.000 0.984 101 E CA 0.714 57.173 56.400 0.099 0.000 0.806 101 E CB -0.113 29.685 29.700 0.164 0.000 0.750 101 E HN 0.425 nan 8.360 nan 0.000 0.458 102 A N 0.874 123.717 122.820 0.038 0.000 2.169 102 A HA -0.034 4.285 4.320 -0.001 0.000 0.212 102 A C 0.482 178.060 177.584 -0.010 0.000 1.153 102 A CA 0.203 52.243 52.037 0.005 0.000 0.756 102 A CB -0.167 18.819 19.000 -0.023 0.000 0.813 102 A HN 0.114 nan 8.150 nan 0.000 0.471 103 K N -1.229 119.168 120.400 -0.006 0.000 3.244 103 K HA -0.097 4.222 4.320 -0.001 0.000 0.270 103 K C 0.316 176.876 176.600 -0.068 0.000 1.016 103 K CA 0.542 56.809 56.287 -0.032 0.000 0.754 103 K CB -1.916 30.565 32.500 -0.032 0.000 1.326 103 K HN 1.477 nan 8.250 nan 0.000 0.465 104 G N -0.919 107.830 108.800 -0.085 0.000 2.362 104 G HA2 0.136 4.096 3.960 -0.001 0.000 0.288 104 G HA3 0.136 4.096 3.960 -0.001 0.000 0.288 104 G C -0.582 174.168 174.900 -0.250 0.000 1.305 104 G CA -0.838 44.136 45.100 -0.210 0.000 0.910 104 G HN 0.067 nan 8.290 nan 0.000 0.518 105 L N 1.429 122.305 121.223 -0.578 0.000 2.741 105 L HA 0.178 4.517 4.340 -0.001 0.000 0.237 105 L C 2.720 179.427 176.870 -0.271 0.000 1.178 105 L CA 0.814 55.306 54.840 -0.581 0.000 0.973 105 L CB -0.001 41.225 42.059 -1.387 0.000 1.255 105 L HN 0.828 nan 8.230 nan 0.000 0.498 106 T N -3.021 111.443 114.554 -0.150 0.000 2.929 106 T HA -0.047 4.302 4.350 -0.001 0.000 0.271 106 T C -0.625 174.109 174.700 0.056 0.000 1.085 106 T CA 0.468 62.602 62.100 0.057 0.000 1.125 106 T CB -1.083 67.819 68.868 0.057 0.000 0.874 106 T HN 0.140 nan 8.240 nan 0.000 0.494 107 P HA -0.016 nan 4.420 nan 0.000 0.220 107 P C 0.132 177.282 177.300 -0.250 0.000 1.148 107 P CA 0.609 63.552 63.100 -0.261 0.000 0.803 107 P CB -0.108 31.220 31.700 -0.621 0.000 0.782 108 W N 0.132 121.467 121.300 0.059 0.000 2.416 108 W HA 0.155 4.814 4.660 -0.002 0.000 0.318 108 W C 1.457 178.075 176.519 0.165 0.000 1.150 108 W CA -0.397 57.013 57.345 0.109 0.000 1.392 108 W CB 0.830 30.356 29.460 0.110 0.000 1.311 108 W HN -0.223 nan 8.180 nan 0.000 0.436 109 V N 4.862 124.933 119.914 0.261 0.000 2.469 109 V HA -0.300 3.819 4.120 -0.001 0.000 0.251 109 V C 2.040 178.250 176.094 0.193 0.000 1.064 109 V CA 2.849 65.267 62.300 0.197 0.000 1.066 109 V CB -0.301 31.596 31.823 0.122 0.000 0.667 109 V HN 0.600 nan 8.190 nan 0.000 0.461 110 A N -1.078 121.873 122.820 0.219 0.000 1.930 110 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 110 A C 1.920 179.592 177.584 0.146 0.000 1.175 110 A CA 1.800 53.924 52.037 0.145 0.000 0.627 110 A CB -1.001 18.104 19.000 0.174 0.000 0.815 110 A HN 0.877 nan 8.150 nan 0.000 0.443 111 W N 0.996 122.349 121.300 0.089 0.000 2.354 111 W HA -0.189 4.471 4.660 -0.001 0.000 0.315 111 W C 1.986 178.528 176.519 0.039 0.000 1.206 111 W CA 2.230 59.600 57.345 0.041 0.000 1.290 111 W CB -0.138 29.353 29.460 0.051 0.000 1.152 111 W HN 0.232 nan 8.180 nan 0.000 0.489 112 K N 0.245 120.800 120.400 0.259 0.000 2.001 112 K HA -0.199 4.120 4.320 -0.001 0.000 0.214 112 K C 2.168 178.690 176.600 -0.129 0.000 1.050 112 K CA 2.646 58.931 56.287 -0.003 0.000 0.934 112 K CB -0.770 31.855 32.500 0.209 0.000 0.718 112 K HN 0.093 nan 8.250 nan 0.000 0.443 113 S N 0.846 116.521 115.700 -0.042 0.000 2.406 113 S HA -0.054 4.415 4.470 -0.001 0.000 0.228 113 S C 1.444 175.967 174.600 -0.128 0.000 1.020 113 S CA 1.151 59.319 58.200 -0.052 0.000 0.965 113 S CB -0.014 63.167 63.200 -0.031 0.000 0.798 113 S HN 0.256 nan 8.310 nan 0.000 0.488 114 K N -0.726 119.495 120.400 -0.298 0.000 2.402 114 K HA 0.337 4.656 4.320 -0.001 0.000 0.203 114 K C 0.824 177.063 176.600 -0.601 0.000 1.077 114 K CA 0.144 56.044 56.287 -0.646 0.000 1.051 114 K CB 0.578 32.494 32.500 -0.973 0.000 0.907 114 K HN 0.304 nan 8.250 nan 0.000 0.554 115 c N -0.001 118.394 118.600 -0.342 0.000 2.683 115 c HA 0.201 4.770 4.570 -0.001 0.000 0.491 115 c C 0.986 174.854 174.090 -0.370 0.000 1.342 115 c CA -0.586 55.570 56.329 -0.288 0.000 2.476 115 c CB -0.032 42.233 42.510 -0.410 0.000 3.150 115 c HN 0.332 nan 8.230 nan 0.000 0.551 116 R N 1.365 121.341 120.500 -0.874 0.000 2.484 116 R HA 0.385 4.724 4.340 -0.001 0.000 0.293 116 R C 1.232 177.267 176.300 -0.442 0.000 1.023 116 R CA 1.431 57.018 56.100 -0.854 0.000 1.037 116 R CB -0.184 29.468 30.300 -1.080 0.000 0.951 116 R HN 0.703 nan 8.270 nan 0.000 0.418 117 G N 2.437 111.040 108.800 -0.329 0.000 2.168 117 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.263 117 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.263 117 G C -0.359 174.308 174.900 -0.388 0.000 0.977 117 G CA 0.756 45.664 45.100 -0.321 0.000 0.659 117 G HN 0.775 nan 8.290 nan 0.000 0.533 118 H N -0.380 118.629 119.070 -0.102 0.000 2.570 118 H HA 0.563 5.119 4.556 0.000 0.000 0.342 118 H C 0.087 175.420 175.328 0.009 0.000 1.245 118 H CA -0.171 55.852 56.048 -0.042 0.000 1.318 118 H CB 0.901 30.640 29.762 -0.038 0.000 1.694 118 H HN 0.172 nan 8.280 nan 0.000 0.592 119 D N 0.380 120.882 120.400 0.170 0.000 2.424 119 D HA 0.011 4.650 4.640 -0.001 0.000 0.244 119 D C -0.022 176.386 176.300 0.181 0.000 1.134 119 D CA 0.248 54.321 54.000 0.123 0.000 0.881 119 D CB 0.610 41.461 40.800 0.084 0.000 1.191 119 D HN 0.422 nan 8.370 nan 0.000 0.445 120 L N 2.770 124.098 121.223 0.175 0.000 3.014 120 L HA 0.086 4.425 4.340 -0.001 0.000 0.263 120 L C 1.747 178.723 176.870 0.177 0.000 1.207 120 L CA -0.122 54.899 54.840 0.301 0.000 1.017 120 L CB 0.054 42.275 42.059 0.271 0.000 1.360 120 L HN 0.403 nan 8.230 nan 0.000 0.560 121 S N -1.014 114.718 115.700 0.054 0.000 2.447 121 S HA -0.115 4.355 4.470 -0.001 0.000 0.233 121 S C 1.748 176.287 174.600 -0.102 0.000 1.006 121 S CA 0.604 58.800 58.200 -0.006 0.000 0.957 121 S CB -0.120 63.074 63.200 -0.010 0.000 0.773 121 S HN 0.358 nan 8.310 nan 0.000 0.507 122 K N 0.125 120.362 120.400 -0.272 0.000 2.365 122 K HA 0.098 4.418 4.320 -0.001 0.000 0.199 122 K C 0.048 176.251 176.600 -0.663 0.000 1.045 122 K CA 0.689 56.651 56.287 -0.542 0.000 0.962 122 K CB -0.150 31.824 32.500 -0.876 0.000 0.759 122 K HN 0.495 nan 8.250 nan 0.000 0.469 123 F N 1.054 121.004 119.950 0.001 0.000 2.639 123 F HA 0.188 4.714 4.527 -0.002 0.000 0.302 123 F C 0.682 176.509 175.800 0.044 0.000 1.097 123 F CA -0.518 57.501 58.000 0.031 0.000 1.294 123 F CB 0.072 39.120 39.000 0.080 0.000 1.027 123 F HN -0.239 nan 8.300 nan 0.000 0.550 124 K N 0.715 121.188 120.400 0.122 0.000 2.295 124 K HA 0.244 4.563 4.320 -0.001 0.000 0.270 124 K C -0.082 176.558 176.600 0.068 0.000 1.011 124 K CA -0.142 56.201 56.287 0.094 0.000 0.953 124 K CB 0.684 33.215 32.500 0.051 0.000 0.956 124 K HN 0.157 nan 8.250 nan 0.000 0.477 125 c N 0.000 118.638 118.600 0.063 0.000 2.653 125 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 125 c CA 0.000 56.351 56.329 0.037 0.000 1.963 125 c CB 0.000 42.535 42.510 0.042 0.000 2.134 125 c HN 0.000 nan 8.230 nan 0.000 0.568