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 1jfd_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VDRFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLDGDPVD VLVPTPYPLQ PGSVIRCRPV GVLKMTDEAG DATA SEQUENCE EDAKLVAVPH SKLSKEYDHI KDVNDLPELL KAQIAHFFEH YKDLEKGKWV DATA SEQUENCE KVEGWENAEA AKAEIVASFE RAKNK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.590 174.600 -0.017 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 L N 0.778 121.992 121.223 -0.015 0.000 2.261 2 L HA -0.030 4.310 4.340 -0.000 0.000 0.216 2 L C 2.074 178.934 176.870 -0.017 0.000 1.114 2 L CA 1.142 55.967 54.840 -0.025 0.000 0.777 2 L CB -0.782 41.278 42.059 0.001 0.000 0.910 2 L HN 0.590 nan 8.230 nan 0.000 0.440 3 L N -0.696 120.528 121.223 0.002 0.000 2.275 3 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 3 L C 1.182 178.056 176.870 0.007 0.000 1.119 3 L CA 1.067 55.908 54.840 0.002 0.000 0.790 3 L CB -0.513 41.559 42.059 0.023 0.000 0.919 3 L HN 0.392 nan 8.230 nan 0.000 0.443 4 N N -1.252 117.460 118.700 0.020 0.000 2.270 4 N HA 0.080 4.820 4.740 -0.000 0.000 0.198 4 N C -0.107 175.435 175.510 0.052 0.000 1.117 4 N CA -0.192 52.898 53.050 0.067 0.000 0.845 4 N CB 0.614 39.126 38.487 0.043 0.000 0.980 4 N HN -0.032 nan 8.380 nan 0.000 0.486 5 V N 2.272 122.168 119.914 -0.029 0.000 2.614 5 V HA 0.191 4.311 4.120 -0.000 0.000 0.291 5 V C -1.875 174.238 176.094 0.031 0.000 1.049 5 V CA -1.519 60.740 62.300 -0.069 0.000 1.038 5 V CB 1.111 32.838 31.823 -0.160 0.000 0.980 5 V HN 0.009 nan 8.190 nan 0.000 0.481 6 P HA 0.214 nan 4.420 nan 0.000 0.274 6 P C 0.335 177.802 177.300 0.277 0.000 1.246 6 P CA -0.212 63.055 63.100 0.280 0.000 0.795 6 P CB 0.734 32.600 31.700 0.277 0.000 1.006 7 A N 1.177 124.148 122.820 0.251 0.000 2.014 7 A HA 0.369 4.689 4.320 -0.000 0.000 0.218 7 A C 1.017 178.603 177.584 0.003 0.000 1.163 7 A CA 1.774 53.880 52.037 0.116 0.000 0.652 7 A CB -1.060 17.971 19.000 0.051 0.000 0.808 7 A HN 0.691 nan 8.150 nan 0.000 0.449 8 G N -2.440 106.339 108.800 -0.035 0.000 2.338 8 G HA2 0.349 4.309 3.960 -0.000 0.000 0.295 8 G HA3 0.349 4.309 3.960 -0.000 0.000 0.295 8 G C 0.002 174.742 174.900 -0.266 0.000 1.461 8 G CA -0.059 44.858 45.100 -0.304 0.000 0.817 8 G HN -0.053 nan 8.290 nan 0.000 0.556 9 K N -1.121 119.029 120.400 -0.418 0.000 2.228 9 K HA 0.061 4.381 4.320 -0.000 0.000 0.202 9 K C -0.155 176.352 176.600 -0.155 0.000 1.051 9 K CA 1.150 57.306 56.287 -0.218 0.000 0.960 9 K CB 0.243 32.595 32.500 -0.246 0.000 0.743 9 K HN 0.360 nan 8.250 nan 0.000 0.458 10 D N 0.238 120.530 120.400 -0.181 0.000 2.752 10 D HA 0.110 4.750 4.640 -0.000 0.000 0.242 10 D C -1.456 174.755 176.300 -0.148 0.000 1.295 10 D CA -0.379 53.542 54.000 -0.132 0.000 0.846 10 D CB 0.197 40.946 40.800 -0.086 0.000 1.454 10 D HN -0.189 nan 8.370 nan 0.000 0.535 11 L N 3.052 124.154 121.223 -0.201 0.000 2.485 11 L HA 0.267 4.607 4.340 -0.000 0.000 0.275 11 L C -0.950 175.838 176.870 -0.137 0.000 1.207 11 L CA -0.321 54.389 54.840 -0.218 0.000 0.855 11 L CB 0.397 42.222 42.059 -0.390 0.000 1.114 11 L HN 0.323 nan 8.230 nan 0.000 0.485 12 P HA 0.099 nan 4.420 nan 0.000 0.274 12 P C 0.257 177.512 177.300 -0.075 0.000 1.352 12 P CA 0.090 63.135 63.100 -0.093 0.000 0.947 12 P CB 0.694 32.363 31.700 -0.052 0.000 1.437 13 E N 0.255 120.413 120.200 -0.070 0.000 2.158 13 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 13 E C 0.305 176.875 176.600 -0.050 0.000 0.982 13 E CA 0.935 57.304 56.400 -0.052 0.000 0.823 13 E CB 0.115 29.791 29.700 -0.039 0.000 0.766 13 E HN 0.266 nan 8.360 nan 0.000 0.468 14 D N 0.592 120.943 120.400 -0.081 0.000 2.473 14 D HA 0.288 4.928 4.640 -0.000 0.000 0.253 14 D C -0.549 175.614 176.300 -0.228 0.000 1.233 14 D CA -0.409 53.532 54.000 -0.099 0.000 0.908 14 D CB 0.662 41.407 40.800 -0.091 0.000 1.170 14 D HN -0.018 nan 8.370 nan 0.000 0.558 15 I N -0.661 119.767 120.570 -0.235 0.000 3.108 15 I HA 0.608 4.778 4.170 -0.000 0.000 0.312 15 I C -1.416 174.501 176.117 -0.333 0.000 1.095 15 I CA -0.975 60.159 61.300 -0.277 0.000 1.000 15 I CB 2.063 39.977 38.000 -0.142 0.000 1.229 15 I HN 0.003 nan 8.210 nan 0.000 0.454 16 Y N 2.341 122.587 120.300 -0.090 0.000 2.352 16 Y HA 0.642 5.192 4.550 -0.000 0.000 0.339 16 Y C -0.263 175.548 175.900 -0.149 0.000 0.992 16 Y CA -1.044 56.991 58.100 -0.109 0.000 1.100 16 Y CB 2.101 40.496 38.460 -0.108 0.000 1.192 16 Y HN 0.267 nan 8.280 nan 0.000 0.458 17 V N 4.766 124.684 119.914 0.007 0.000 2.417 17 V HA 0.365 4.485 4.120 -0.000 0.000 0.291 17 V C -0.460 175.498 176.094 -0.227 0.000 1.024 17 V CA -1.033 61.184 62.300 -0.138 0.000 0.861 17 V CB 1.604 33.360 31.823 -0.112 0.000 0.985 17 V HN 0.493 nan 8.190 nan 0.000 0.436 18 V N 6.252 125.888 119.914 -0.465 0.000 2.408 18 V HA 0.309 4.429 4.120 -0.000 0.000 0.267 18 V C 0.249 176.121 176.094 -0.370 0.000 1.047 18 V CA -0.416 61.592 62.300 -0.487 0.000 0.937 18 V CB 1.132 32.476 31.823 -0.798 0.000 0.999 18 V HN 0.544 nan 8.190 nan 0.000 0.472 19 I N 4.962 125.420 120.570 -0.186 0.000 2.416 19 I HA 0.248 4.418 4.170 -0.000 0.000 0.288 19 I C 1.166 177.263 176.117 -0.034 0.000 1.051 19 I CA 0.443 61.684 61.300 -0.098 0.000 1.375 19 I CB 0.975 38.940 38.000 -0.058 0.000 1.407 19 I HN 0.761 nan 8.210 nan 0.000 0.516 20 E N 5.415 125.629 120.200 0.023 0.000 2.290 20 E HA 0.310 4.660 4.350 -0.000 0.000 0.199 20 E C -0.137 176.540 176.600 0.129 0.000 0.912 20 E CA 0.430 56.892 56.400 0.104 0.000 0.924 20 E CB 0.891 30.701 29.700 0.184 0.000 0.901 20 E HN 0.468 nan 8.360 nan 0.000 0.487 21 I N 2.358 122.978 120.570 0.083 0.000 2.499 21 I HA 0.315 4.485 4.170 -0.000 0.000 0.288 21 I C -2.669 173.451 176.117 0.005 0.000 1.048 21 I CA -2.634 58.685 61.300 0.032 0.000 1.062 21 I CB 2.169 40.022 38.000 -0.245 0.000 1.238 21 I HN -0.233 nan 8.210 nan 0.000 0.426 22 P HA 0.250 nan 4.420 nan 0.000 0.276 22 P C -0.565 176.783 177.300 0.079 0.000 1.252 22 P CA -0.405 62.730 63.100 0.058 0.000 0.802 22 P CB 0.742 32.482 31.700 0.067 0.000 1.035 23 A N 1.781 124.653 122.820 0.086 0.000 2.445 23 A HA 0.238 4.557 4.320 -0.000 0.000 0.242 23 A C 0.783 178.417 177.584 0.084 0.000 1.075 23 A CA 0.149 52.258 52.037 0.119 0.000 0.777 23 A CB -1.151 17.910 19.000 0.102 0.000 1.013 23 A HN 0.720 nan 8.150 nan 0.000 0.493 24 N N -1.617 117.142 118.700 0.099 0.000 2.727 24 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 24 N C -0.180 175.256 175.510 -0.124 0.000 1.048 24 N CA 1.102 54.003 53.050 -0.247 0.000 0.714 24 N CB -1.231 37.048 38.487 -0.345 0.000 0.959 24 N HN 1.204 nan 8.380 nan 0.000 0.544 25 A N -0.440 122.414 122.820 0.057 0.000 2.282 25 A HA 0.585 4.905 4.320 -0.000 0.000 0.324 25 A C -0.069 177.595 177.584 0.133 0.000 1.119 25 A CA -0.574 51.516 52.037 0.088 0.000 0.880 25 A CB 0.595 19.674 19.000 0.132 0.000 1.294 25 A HN 0.322 nan 8.150 nan 0.000 0.493 26 D N 1.233 121.711 120.400 0.130 0.000 2.400 26 D HA 0.201 4.841 4.640 -0.000 0.000 0.238 26 D C -1.919 174.492 176.300 0.186 0.000 1.157 26 D CA -0.509 53.579 54.000 0.146 0.000 0.889 26 D CB 0.335 41.216 40.800 0.136 0.000 1.199 26 D HN 0.254 nan 8.370 nan 0.000 0.436 27 P HA 0.121 nan 4.420 nan 0.000 0.231 27 P C -0.420 176.990 177.300 0.183 0.000 1.756 27 P CA 0.248 63.484 63.100 0.227 0.000 0.990 27 P CB -0.458 31.374 31.700 0.220 0.000 1.973 28 I N 1.200 121.812 120.570 0.071 0.000 2.389 28 I HA 0.291 4.461 4.170 -0.000 0.000 0.288 28 I C 0.711 176.660 176.117 -0.280 0.000 0.999 28 I CA -0.877 60.299 61.300 -0.207 0.000 1.129 28 I CB 2.104 39.852 38.000 -0.421 0.000 1.288 28 I HN -0.198 nan 8.210 nan 0.000 0.444 29 K N 6.891 127.140 120.400 -0.252 0.000 2.250 29 K HA 0.304 4.624 4.320 -0.000 0.000 0.280 29 K C -1.221 175.285 176.600 -0.157 0.000 1.098 29 K CA -0.322 55.918 56.287 -0.078 0.000 0.916 29 K CB 0.340 32.872 32.500 0.052 0.000 1.209 29 K HN 0.333 nan 8.250 nan 0.000 0.461 30 Y N 1.180 121.504 120.300 0.040 0.000 2.354 30 Y HA 0.318 4.868 4.550 -0.000 0.000 0.322 30 Y C 0.606 176.558 175.900 0.087 0.000 1.253 30 Y CA -0.411 57.719 58.100 0.050 0.000 1.272 30 Y CB 1.174 39.663 38.460 0.049 0.000 1.255 30 Y HN 0.497 nan 8.280 nan 0.000 0.500 31 E N 1.353 121.728 120.200 0.291 0.000 2.335 31 E HA 0.369 4.719 4.350 -0.000 0.000 0.280 31 E C -1.748 174.937 176.600 0.142 0.000 0.918 31 E CA -0.702 55.802 56.400 0.173 0.000 0.765 31 E CB 1.330 31.089 29.700 0.099 0.000 1.218 31 E HN 0.432 nan 8.360 nan 0.000 0.425 32 I N 3.428 124.049 120.570 0.085 0.000 2.396 32 I HA 0.071 4.241 4.170 -0.000 0.000 0.289 32 I C 0.184 176.252 176.117 -0.081 0.000 1.056 32 I CA -0.136 61.202 61.300 0.063 0.000 1.365 32 I CB 0.357 38.444 38.000 0.146 0.000 1.407 32 I HN 0.639 nan 8.210 nan 0.000 0.509 33 D N 6.914 127.230 120.400 -0.141 0.000 2.401 33 D HA -0.003 4.637 4.640 -0.000 0.000 0.254 33 D C 1.039 177.213 176.300 -0.209 0.000 1.192 33 D CA 0.026 53.803 54.000 -0.373 0.000 0.885 33 D CB 0.962 41.295 40.800 -0.777 0.000 1.147 33 D HN 0.194 nan 8.370 nan 0.000 0.478 34 K N 3.178 123.455 120.400 -0.205 0.000 2.362 34 K HA -0.064 4.256 4.320 -0.000 0.000 0.200 34 K C 1.174 177.718 176.600 -0.093 0.000 1.046 34 K CA 0.746 56.952 56.287 -0.135 0.000 0.952 34 K CB 0.142 32.558 32.500 -0.140 0.000 0.753 34 K HN 0.578 nan 8.250 nan 0.000 0.466 35 E N 0.065 120.197 120.200 -0.113 0.000 2.102 35 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 35 E C 1.907 178.489 176.600 -0.030 0.000 0.971 35 E CA 1.197 57.558 56.400 -0.065 0.000 0.821 35 E CB -0.076 29.582 29.700 -0.070 0.000 0.777 35 E HN 0.304 nan 8.360 nan 0.000 0.460 36 S N -0.949 114.734 115.700 -0.027 0.000 2.492 36 S HA 0.251 4.721 4.470 -0.000 0.000 0.218 36 S C 1.677 176.302 174.600 0.041 0.000 1.016 36 S CA 0.721 58.941 58.200 0.034 0.000 0.916 36 S CB 0.556 63.822 63.200 0.111 0.000 0.791 36 S HN 0.307 nan 8.310 nan 0.000 0.513 37 G N 1.126 109.938 108.800 0.021 0.000 2.159 37 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.256 37 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.256 37 G C 0.240 175.183 174.900 0.072 0.000 0.977 37 G CA 0.101 45.223 45.100 0.036 0.000 0.652 37 G HN 1.264 nan 8.290 nan 0.000 0.531 38 A N -0.587 122.314 122.820 0.135 0.000 2.279 38 A HA 0.805 5.125 4.320 -0.000 0.000 0.303 38 A C 0.196 177.943 177.584 0.273 0.000 1.108 38 A CA -0.374 51.782 52.037 0.198 0.000 0.830 38 A CB 1.038 20.203 19.000 0.276 0.000 1.106 38 A HN 1.302 nan 8.150 nan 0.000 0.493 39 L N 1.726 123.058 121.223 0.181 0.000 2.325 39 L HA 0.490 4.829 4.340 -0.000 0.000 0.284 39 L C -1.277 175.768 176.870 0.292 0.000 1.089 39 L CA 0.355 55.294 54.840 0.166 0.000 0.836 39 L CB -0.602 41.424 42.059 -0.055 0.000 1.184 39 L HN 0.498 nan 8.230 nan 0.000 0.444 40 F N 3.821 123.828 119.950 0.095 0.000 2.458 40 F HA 0.442 4.969 4.527 -0.000 0.000 0.330 40 F C 0.104 176.008 175.800 0.175 0.000 1.082 40 F CA -0.708 57.356 58.000 0.107 0.000 0.995 40 F CB 1.730 40.763 39.000 0.054 0.000 1.170 40 F HN 0.009 nan 8.300 nan 0.000 0.478 41 V N 3.456 123.502 119.914 0.219 0.000 2.405 41 V HA 0.034 4.153 4.120 -0.000 0.000 0.264 41 V C 0.569 176.651 176.094 -0.020 0.000 1.048 41 V CA -0.119 62.171 62.300 -0.016 0.000 0.966 41 V CB 0.880 32.576 31.823 -0.212 0.000 1.015 41 V HN 0.784 nan 8.190 nan 0.000 0.477 42 D N 4.695 125.073 120.400 -0.035 0.000 2.110 42 D HA -0.007 4.633 4.640 -0.000 0.000 0.202 42 D C 0.921 177.171 176.300 -0.083 0.000 0.975 42 D CA 1.179 55.177 54.000 -0.003 0.000 0.839 42 D CB 0.448 41.271 40.800 0.038 0.000 0.996 42 D HN 0.730 nan 8.370 nan 0.000 0.464 43 R N -2.443 117.940 120.500 -0.195 0.000 2.741 43 R HA 0.277 4.617 4.340 -0.000 0.000 0.276 43 R C -1.556 174.542 176.300 -0.337 0.000 1.028 43 R CA -0.792 55.182 56.100 -0.209 0.000 0.865 43 R CB -0.207 30.072 30.300 -0.036 0.000 1.268 43 R HN -0.111 nan 8.270 nan 0.000 0.475 44 F N 1.841 121.790 119.950 -0.002 0.000 2.391 44 F HA 0.445 4.972 4.527 -0.000 0.000 0.359 44 F C 0.843 176.655 175.800 0.021 0.000 1.122 44 F CA -0.741 57.258 58.000 -0.001 0.000 1.120 44 F CB 1.569 40.567 39.000 -0.003 0.000 1.142 44 F HN 0.248 nan 8.300 nan 0.000 0.483 45 M N 2.155 121.867 119.600 0.188 0.000 2.250 45 M HA -0.003 4.476 4.480 -0.000 0.000 0.337 45 M C 1.156 177.528 176.300 0.120 0.000 1.161 45 M CA 0.459 55.843 55.300 0.140 0.000 1.088 45 M CB 0.497 33.204 32.600 0.178 0.000 1.639 45 M HN 0.646 nan 8.290 nan 0.000 0.447 46 S N -0.169 115.566 115.700 0.059 0.000 2.486 46 S HA 0.002 4.472 4.470 -0.000 0.000 0.220 46 S C 0.774 175.392 174.600 0.029 0.000 1.011 46 S CA 0.382 58.606 58.200 0.040 0.000 0.921 46 S CB -0.119 63.088 63.200 0.011 0.000 0.785 46 S HN 0.879 nan 8.310 nan 0.000 0.517 47 T N 0.492 115.059 114.554 0.021 0.000 2.922 47 T HA 0.674 5.024 4.350 -0.000 0.000 0.285 47 T C 0.063 174.799 174.700 0.061 0.000 1.005 47 T CA -0.727 61.384 62.100 0.017 0.000 1.061 47 T CB 1.527 70.380 68.868 -0.024 0.000 1.007 47 T HN 0.062 nan 8.240 nan 0.000 0.502 48 A N 3.371 126.228 122.820 0.062 0.000 3.091 48 A HA 0.547 4.866 4.320 -0.000 0.000 0.264 48 A C 0.205 177.864 177.584 0.125 0.000 1.673 48 A CA -0.599 51.498 52.037 0.099 0.000 1.362 48 A CB -1.099 17.950 19.000 0.081 0.000 1.137 48 A HN 0.837 nan 8.150 nan 0.000 0.617 49 M N 0.627 120.318 119.600 0.151 0.000 2.619 49 M HA 0.712 5.192 4.480 -0.000 0.000 0.297 49 M C -0.917 175.556 176.300 0.289 0.000 1.229 49 M CA -0.667 54.723 55.300 0.150 0.000 0.860 49 M CB 2.363 35.016 32.600 0.089 0.000 1.741 49 M HN 0.526 nan 8.290 nan 0.000 0.462 50 F N -1.110 118.954 119.950 0.190 0.000 2.588 50 F HA 0.679 5.206 4.527 -0.000 0.000 0.314 50 F C -1.460 174.170 175.800 -0.282 0.000 1.069 50 F CA -1.360 56.688 58.000 0.079 0.000 0.931 50 F CB 0.560 39.603 39.000 0.070 0.000 1.260 50 F HN 0.359 nan 8.300 nan 0.000 0.465 51 Y N 2.491 122.626 120.300 -0.276 0.000 2.544 51 Y HA 0.245 4.794 4.550 -0.000 0.000 0.330 51 Y C -1.615 174.126 175.900 -0.264 0.000 1.136 51 Y CA -1.158 56.486 58.100 -0.760 0.000 1.417 51 Y CB 0.482 38.678 38.460 -0.439 0.000 1.229 51 Y HN 0.444 nan 8.280 nan 0.000 0.532 52 P HA -0.017 nan 4.420 nan 0.000 0.230 52 P C -0.460 176.896 177.300 0.094 0.000 1.158 52 P CA 0.904 64.001 63.100 -0.005 0.000 0.769 52 P CB 0.343 31.989 31.700 -0.090 0.000 0.807 53 C N -1.755 117.600 119.300 0.091 0.000 3.236 53 C HA 0.340 4.800 4.460 -0.000 0.000 0.312 53 C C -0.143 174.929 174.990 0.136 0.000 1.374 53 C CA -1.107 57.982 59.018 0.117 0.000 1.455 53 C CB 1.398 29.216 27.740 0.130 0.000 1.834 53 C HN 0.069 nan 8.230 nan 0.000 0.460 54 N N 0.733 119.494 118.700 0.101 0.000 2.479 54 N HA 0.190 4.930 4.740 -0.000 0.000 0.257 54 N C -1.185 174.408 175.510 0.138 0.000 1.232 54 N CA 0.290 53.390 53.050 0.084 0.000 0.920 54 N CB 0.546 39.059 38.487 0.043 0.000 1.105 54 N HN 0.726 nan 8.380 nan 0.000 0.444 55 Y N -0.128 120.125 120.300 -0.079 0.000 2.409 55 Y HA 0.600 5.150 4.550 -0.000 0.000 0.343 55 Y C 0.161 176.043 175.900 -0.030 0.000 0.973 55 Y CA -0.372 57.692 58.100 -0.060 0.000 1.064 55 Y CB 1.293 39.600 38.460 -0.255 0.000 1.207 55 Y HN 0.632 nan 8.280 nan 0.000 0.452 56 G N 3.067 111.553 108.800 -0.524 0.000 2.588 56 G HA2 0.437 4.397 3.960 -0.000 0.000 0.281 56 G HA3 0.437 4.397 3.960 -0.000 0.000 0.281 56 G C -2.076 172.649 174.900 -0.292 0.000 1.223 56 G CA -0.179 44.708 45.100 -0.355 0.000 0.871 56 G HN 0.869 nan 8.290 nan 0.000 0.492 57 Y N -1.640 118.516 120.300 -0.239 0.000 2.655 57 Y HA 0.809 5.359 4.550 -0.000 0.000 0.336 57 Y C -1.079 174.766 175.900 -0.092 0.000 1.154 57 Y CA -1.754 56.245 58.100 -0.167 0.000 1.055 57 Y CB 0.990 39.364 38.460 -0.143 0.000 1.295 57 Y HN 0.507 nan 8.280 nan 0.000 0.465 58 I N 2.692 123.296 120.570 0.057 0.000 2.336 58 I HA 0.259 4.429 4.170 -0.000 0.000 0.292 58 I C -0.238 175.968 176.117 0.150 0.000 0.991 58 I CA -0.655 60.650 61.300 0.009 0.000 1.227 58 I CB 1.161 39.187 38.000 0.042 0.000 1.366 58 I HN 0.609 nan 8.210 nan 0.000 0.466 59 N N 4.694 123.413 118.700 0.033 0.000 2.453 59 N HA 0.031 4.771 4.740 -0.000 0.000 0.253 59 N C 0.298 175.840 175.510 0.054 0.000 1.252 59 N CA 0.576 53.636 53.050 0.017 0.000 0.917 59 N CB 0.236 38.586 38.487 -0.229 0.000 1.117 59 N HN 0.542 nan 8.380 nan 0.000 0.442 60 H N -1.915 117.269 119.070 0.190 0.000 2.862 60 H HA -0.145 4.411 4.556 -0.000 0.000 0.290 60 H C -0.423 175.026 175.328 0.201 0.000 1.211 60 H CA 1.176 57.331 56.048 0.177 0.000 1.140 60 H CB -2.474 27.440 29.762 0.253 0.000 1.341 60 H HN 0.651 nan 8.280 nan 0.000 0.392 61 T N -2.173 112.525 114.554 0.240 0.000 2.907 61 T HA 0.648 4.998 4.350 -0.000 0.000 0.292 61 T C -0.251 174.505 174.700 0.093 0.000 1.043 61 T CA -1.120 61.093 62.100 0.190 0.000 1.003 61 T CB 3.072 72.056 68.868 0.195 0.000 1.084 61 T HN 0.144 nan 8.240 nan 0.000 0.483 62 L N 2.444 123.700 121.223 0.055 0.000 2.504 62 L HA 0.620 4.960 4.340 -0.000 0.000 0.265 62 L C 0.164 177.042 176.870 0.013 0.000 0.975 62 L CA -0.129 54.721 54.840 0.017 0.000 0.864 62 L CB 1.705 43.763 42.059 -0.003 0.000 1.212 62 L HN 1.102 nan 8.230 nan 0.000 0.416 63 S N 4.400 120.105 115.700 0.008 0.000 2.652 63 S HA 0.328 4.798 4.470 -0.000 0.000 0.267 63 S C 1.149 175.743 174.600 -0.009 0.000 1.201 63 S CA -0.712 57.489 58.200 0.003 0.000 0.996 63 S CB 0.643 63.842 63.200 -0.000 0.000 1.054 63 S HN 0.589 nan 8.310 nan 0.000 0.561 64 L N 1.461 122.676 121.223 -0.013 0.000 2.131 64 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 64 L C 1.997 178.853 176.870 -0.023 0.000 1.092 64 L CA 1.985 56.815 54.840 -0.018 0.000 0.759 64 L CB -1.966 40.081 42.059 -0.019 0.000 0.903 64 L HN 0.941 nan 8.230 nan 0.000 0.435 65 D N -1.033 119.351 120.400 -0.026 0.000 2.378 65 D HA 0.023 4.663 4.640 -0.000 0.000 0.227 65 D C 1.540 177.822 176.300 -0.030 0.000 1.012 65 D CA 0.880 54.861 54.000 -0.031 0.000 0.905 65 D CB -0.106 40.673 40.800 -0.035 0.000 0.895 65 D HN 0.349 nan 8.370 nan 0.000 0.532 66 G N -0.525 108.258 108.800 -0.028 0.000 2.195 66 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.246 66 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.246 66 G C -0.159 174.716 174.900 -0.041 0.000 0.984 66 G CA 0.238 45.318 45.100 -0.033 0.000 0.633 66 G HN 0.463 nan 8.290 nan 0.000 0.525 67 D N 0.794 121.169 120.400 -0.041 0.000 2.340 67 D HA 0.563 5.203 4.640 -0.000 0.000 0.243 67 D C -2.446 173.826 176.300 -0.047 0.000 0.988 67 D CA -1.445 52.518 54.000 -0.062 0.000 0.959 67 D CB 1.582 42.343 40.800 -0.063 0.000 1.226 67 D HN 0.019 nan 8.370 nan 0.000 0.509 68 P HA 0.019 nan 4.420 nan 0.000 0.270 68 P C -0.274 177.046 177.300 0.034 0.000 1.223 68 P CA -0.358 62.742 63.100 -0.001 0.000 0.785 68 P CB 0.534 32.223 31.700 -0.018 0.000 0.923 69 V N 2.718 122.673 119.914 0.070 0.000 2.493 69 V HA 0.002 4.122 4.120 -0.000 0.000 0.292 69 V C 0.514 176.635 176.094 0.045 0.000 1.016 69 V CA 0.465 62.795 62.300 0.049 0.000 1.097 69 V CB -0.546 31.309 31.823 0.053 0.000 0.947 69 V HN 0.633 nan 8.190 nan 0.000 0.479 70 D N 5.144 125.549 120.400 0.008 0.000 2.193 70 D HA 0.603 5.243 4.640 -0.000 0.000 0.249 70 D C -0.482 175.785 176.300 -0.055 0.000 1.034 70 D CA -0.472 53.491 54.000 -0.063 0.000 0.902 70 D CB 1.903 42.652 40.800 -0.086 0.000 1.182 70 D HN 0.221 nan 8.370 nan 0.000 0.436 71 V N 0.308 120.145 119.914 -0.127 0.000 3.049 71 V HA 0.421 4.541 4.120 -0.000 0.000 0.309 71 V C -0.411 175.703 176.094 0.034 0.000 1.148 71 V CA -0.984 61.301 62.300 -0.025 0.000 0.990 71 V CB 1.873 33.670 31.823 -0.042 0.000 1.039 71 V HN 0.500 nan 8.190 nan 0.000 0.430 72 L N 2.713 124.024 121.223 0.147 0.000 2.322 72 L HA 0.752 5.092 4.340 -0.000 0.000 0.281 72 L C -0.899 176.032 176.870 0.102 0.000 1.014 72 L CA -0.641 54.329 54.840 0.217 0.000 0.815 72 L CB 2.007 44.257 42.059 0.317 0.000 1.247 72 L HN 0.421 nan 8.230 nan 0.000 0.421 73 V N 4.187 124.138 119.914 0.063 0.000 2.380 73 V HA 0.379 4.499 4.120 -0.000 0.000 0.286 73 V C -2.241 173.835 176.094 -0.030 0.000 1.015 73 V CA -1.460 60.830 62.300 -0.016 0.000 0.834 73 V CB 1.618 33.414 31.823 -0.044 0.000 1.009 73 V HN 0.560 nan 8.190 nan 0.000 0.428 74 P HA 0.388 nan 4.420 nan 0.000 0.280 74 P C -0.433 176.789 177.300 -0.130 0.000 1.244 74 P CA 0.126 63.200 63.100 -0.042 0.000 0.784 74 P CB 1.467 33.169 31.700 0.004 0.000 0.913 75 T N -0.969 113.585 114.554 0.000 0.000 2.883 75 T HA 0.482 4.831 4.350 -0.000 0.000 0.301 75 T C -1.899 172.851 174.700 0.084 0.000 1.158 75 T CA -1.673 60.457 62.100 0.049 0.000 1.007 75 T CB 1.243 70.137 68.868 0.043 0.000 1.186 75 T HN 0.162 nan 8.240 nan 0.000 0.499 76 P HA 0.085 nan 4.420 nan 0.000 0.223 76 P C -0.666 176.291 177.300 -0.573 0.000 1.151 76 P CA 0.773 63.730 63.100 -0.239 0.000 0.787 76 P CB -0.047 31.484 31.700 -0.282 0.000 0.788 77 Y N -0.928 119.413 120.300 0.069 0.000 2.492 77 Y HA 0.459 5.009 4.550 -0.000 0.000 0.346 77 Y C -2.336 173.585 175.900 0.035 0.000 0.997 77 Y CA -3.111 55.014 58.100 0.042 0.000 1.025 77 Y CB 0.808 39.287 38.460 0.033 0.000 1.263 77 Y HN -0.265 nan 8.280 nan 0.000 0.454 78 P HA 0.126 nan 4.420 nan 0.000 0.266 78 P C -0.610 176.748 177.300 0.097 0.000 1.195 78 P CA 0.147 63.311 63.100 0.107 0.000 0.768 78 P CB 0.615 32.364 31.700 0.082 0.000 0.838 79 L N 1.874 123.136 121.223 0.065 0.000 2.431 79 L HA 0.313 4.653 4.340 -0.000 0.000 0.260 79 L C 0.928 177.811 176.870 0.021 0.000 1.098 79 L CA -1.015 53.849 54.840 0.041 0.000 0.800 79 L CB 0.411 42.484 42.059 0.023 0.000 1.210 79 L HN 0.263 nan 8.230 nan 0.000 0.465 80 Q N 0.904 120.704 119.800 0.001 0.000 2.288 80 Q HA 0.290 4.630 4.340 -0.000 0.000 0.254 80 Q C -2.269 173.709 176.000 -0.037 0.000 0.932 80 Q CA -1.710 54.082 55.803 -0.019 0.000 0.902 80 Q CB 1.208 29.928 28.738 -0.030 0.000 1.203 80 Q HN 0.206 nan 8.270 nan 0.000 0.415 81 P HA 0.043 nan 4.420 nan 0.000 0.268 81 P C 0.434 177.677 177.300 -0.095 0.000 1.204 81 P CA 0.710 63.756 63.100 -0.090 0.000 0.768 81 P CB 0.527 32.095 31.700 -0.219 0.000 0.842 82 G N 1.512 110.269 108.800 -0.071 0.000 2.176 82 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.253 82 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.253 82 G C 0.339 175.195 174.900 -0.073 0.000 0.979 82 G CA 0.280 45.342 45.100 -0.065 0.000 0.641 82 G HN 0.766 nan 8.290 nan 0.000 0.530 83 S N -1.099 114.558 115.700 -0.072 0.000 2.693 83 S HA 0.810 5.280 4.470 -0.000 0.000 0.276 83 S C -0.098 174.443 174.600 -0.098 0.000 1.192 83 S CA -0.276 57.879 58.200 -0.074 0.000 0.994 83 S CB 2.752 65.921 63.200 -0.051 0.000 1.012 83 S HN 1.049 nan 8.310 nan 0.000 0.550 84 V N 1.636 121.488 119.914 -0.104 0.000 2.540 84 V HA 0.576 4.696 4.120 -0.000 0.000 0.302 84 V C -0.457 175.603 176.094 -0.057 0.000 1.035 84 V CA -0.697 61.530 62.300 -0.121 0.000 0.873 84 V CB 1.332 33.033 31.823 -0.203 0.000 0.992 84 V HN 0.940 nan 8.190 nan 0.000 0.428 85 I N 4.043 124.609 120.570 -0.006 0.000 2.498 85 I HA 0.562 4.732 4.170 -0.000 0.000 0.290 85 I C 0.048 176.239 176.117 0.124 0.000 1.032 85 I CA -0.837 60.490 61.300 0.046 0.000 1.073 85 I CB 1.591 39.595 38.000 0.005 0.000 1.251 85 I HN 0.672 nan 8.210 nan 0.000 0.426 86 R N 6.797 127.391 120.500 0.157 0.000 2.316 86 R HA 0.464 4.804 4.340 -0.000 0.000 0.314 86 R C -1.332 174.987 176.300 0.032 0.000 1.069 86 R CA -0.093 56.049 56.100 0.069 0.000 0.959 86 R CB 0.372 30.677 30.300 0.009 0.000 0.987 86 R HN 0.746 nan 8.270 nan 0.000 0.446 87 C N 2.368 121.659 119.300 -0.015 0.000 3.119 87 C HA 0.648 5.108 4.460 -0.000 0.000 0.359 87 C C -0.599 174.388 174.990 -0.004 0.000 1.486 87 C CA -0.910 58.103 59.018 -0.008 0.000 1.556 87 C CB 1.889 29.602 27.740 -0.045 0.000 2.063 87 C HN 0.881 nan 8.230 nan 0.000 0.454 88 R N 1.440 121.921 120.500 -0.032 0.000 2.510 88 R HA 0.396 4.736 4.340 -0.000 0.000 0.294 88 R C -3.003 173.270 176.300 -0.046 0.000 1.056 88 R CA -0.861 55.214 56.100 -0.042 0.000 0.918 88 R CB 1.906 32.163 30.300 -0.072 0.000 1.187 88 R HN 0.526 nan 8.270 nan 0.000 0.437 89 P HA 0.002 nan 4.420 nan 0.000 0.271 89 P C 0.255 177.547 177.300 -0.013 0.000 1.216 89 P CA -0.076 63.013 63.100 -0.019 0.000 0.776 89 P CB 1.518 33.209 31.700 -0.015 0.000 0.881 90 V N -0.595 119.321 119.914 0.003 0.000 3.411 90 V HA 0.630 4.750 4.120 -0.000 0.000 0.287 90 V C 0.410 176.527 176.094 0.039 0.000 1.543 90 V CA 0.548 62.850 62.300 0.004 0.000 1.028 90 V CB 0.209 32.019 31.823 -0.021 0.000 0.840 90 V HN 0.763 nan 8.190 nan 0.000 0.435 91 G N -0.774 108.074 108.800 0.080 0.000 2.349 91 G HA2 0.541 4.501 3.960 -0.000 0.000 0.294 91 G HA3 0.541 4.501 3.960 -0.000 0.000 0.294 91 G C -2.062 172.946 174.900 0.180 0.000 1.380 91 G CA 0.096 45.287 45.100 0.151 0.000 0.811 91 G HN 1.043 nan 8.290 nan 0.000 0.519 92 V N -0.295 119.748 119.914 0.216 0.000 2.851 92 V HA 0.761 4.881 4.120 -0.000 0.000 0.307 92 V C -1.631 174.439 176.094 -0.041 0.000 1.129 92 V CA -0.871 61.483 62.300 0.090 0.000 0.932 92 V CB 1.766 33.602 31.823 0.022 0.000 1.024 92 V HN 1.243 nan 8.190 nan 0.000 0.426 93 L N 6.848 127.894 121.223 -0.296 0.000 2.265 93 L HA 0.644 4.984 4.340 -0.000 0.000 0.289 93 L C -0.240 176.379 176.870 -0.418 0.000 1.033 93 L CA 0.068 54.487 54.840 -0.702 0.000 0.814 93 L CB 1.013 42.512 42.059 -0.933 0.000 1.203 93 L HN 0.583 nan 8.230 nan 0.000 0.423 94 K N 6.558 126.748 120.400 -0.349 0.000 2.183 94 K HA 0.616 4.936 4.320 -0.000 0.000 0.274 94 K C -0.725 175.747 176.600 -0.212 0.000 1.009 94 K CA -0.180 55.975 56.287 -0.219 0.000 0.888 94 K CB 1.680 34.097 32.500 -0.139 0.000 1.078 94 K HN 0.736 nan 8.250 nan 0.000 0.459 95 M N 0.136 119.632 119.600 -0.173 0.000 2.779 95 M HA 0.375 4.855 4.480 -0.000 0.000 0.277 95 M C -0.663 175.572 176.300 -0.109 0.000 1.284 95 M CA -0.846 54.369 55.300 -0.141 0.000 0.801 95 M CB 2.495 34.993 32.600 -0.169 0.000 1.712 95 M HN 0.246 nan 8.290 nan 0.000 0.453 96 T N 1.114 115.613 114.554 -0.091 0.000 3.066 96 T HA 0.297 4.647 4.350 -0.000 0.000 0.318 96 T C -1.097 173.454 174.700 -0.248 0.000 0.979 96 T CA -0.915 61.127 62.100 -0.095 0.000 1.025 96 T CB 0.621 69.501 68.868 0.019 0.000 1.002 96 T HN 0.731 nan 8.240 nan 0.000 0.453 97 D N 2.364 122.505 120.400 -0.431 0.000 2.511 97 D HA 0.172 4.812 4.640 -0.000 0.000 0.283 97 D C 1.223 176.740 176.300 -1.305 0.000 1.198 97 D CA -0.508 52.974 54.000 -0.862 0.000 1.097 97 D CB 0.758 41.241 40.800 -0.529 0.000 1.160 97 D HN 0.430 nan 8.370 nan 0.000 0.589 98 E N 0.213 119.618 120.200 -1.325 0.000 2.072 98 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 98 E C 1.984 178.446 176.600 -0.231 0.000 0.985 98 E CA 1.183 57.172 56.400 -0.684 0.000 0.801 98 E CB -0.723 28.770 29.700 -0.344 0.000 0.750 98 E HN 0.476 nan 8.360 nan 0.000 0.452 99 A N 1.666 124.341 122.820 -0.242 0.000 1.877 99 A HA 0.229 4.549 4.320 -0.000 0.000 0.216 99 A C 1.540 179.068 177.584 -0.093 0.000 1.186 99 A CA 2.109 54.071 52.037 -0.124 0.000 0.620 99 A CB -0.533 18.397 19.000 -0.117 0.000 0.822 99 A HN 0.584 nan 8.150 nan 0.000 0.443 100 G N -1.627 107.094 108.800 -0.132 0.000 2.441 100 G HA2 0.290 4.250 3.960 -0.000 0.000 0.222 100 G HA3 0.290 4.250 3.960 -0.000 0.000 0.222 100 G C -0.976 173.866 174.900 -0.096 0.000 1.254 100 G CA -0.101 44.952 45.100 -0.078 0.000 0.959 100 G HN 0.389 nan 8.290 nan 0.000 0.474 101 E N 0.331 120.493 120.200 -0.064 0.000 2.384 101 E HA 0.434 4.784 4.350 -0.000 0.000 0.266 101 E C -1.111 175.437 176.600 -0.087 0.000 1.012 101 E CA 0.072 56.432 56.400 -0.068 0.000 0.901 101 E CB 0.829 30.501 29.700 -0.046 0.000 0.967 101 E HN 0.431 nan 8.360 nan 0.000 0.435 102 D N 1.665 122.001 120.400 -0.107 0.000 2.645 102 D HA 0.637 5.277 4.640 -0.000 0.000 0.228 102 D C -1.980 174.239 176.300 -0.135 0.000 1.148 102 D CA -0.486 53.444 54.000 -0.117 0.000 0.860 102 D CB 1.848 42.565 40.800 -0.139 0.000 1.548 102 D HN 0.453 nan 8.370 nan 0.000 0.460 103 A N 2.194 124.937 122.820 -0.128 0.000 2.455 103 A HA 0.702 5.022 4.320 -0.000 0.000 0.300 103 A C -1.260 176.236 177.584 -0.146 0.000 1.040 103 A CA -0.820 51.132 52.037 -0.142 0.000 0.697 103 A CB 1.471 20.418 19.000 -0.089 0.000 1.265 103 A HN 0.348 nan 8.150 nan 0.000 0.407 104 K N 3.105 123.389 120.400 -0.193 0.000 2.502 104 K HA 0.489 4.809 4.320 -0.000 0.000 0.254 104 K C -0.881 175.687 176.600 -0.054 0.000 0.947 104 K CA -0.394 55.807 56.287 -0.142 0.000 0.834 104 K CB 1.853 34.163 32.500 -0.315 0.000 1.112 104 K HN 0.680 nan 8.250 nan 0.000 0.427 105 L N 1.613 122.840 121.223 0.007 0.000 2.466 105 L HA 0.447 4.787 4.340 -0.000 0.000 0.257 105 L C 0.148 177.079 176.870 0.103 0.000 1.189 105 L CA -1.021 53.848 54.840 0.049 0.000 0.813 105 L CB 0.656 42.733 42.059 0.030 0.000 1.118 105 L HN 0.177 nan 8.230 nan 0.000 0.471 106 V N 0.715 120.706 119.914 0.128 0.000 2.483 106 V HA 0.697 4.817 4.120 -0.000 0.000 0.297 106 V C -0.148 175.980 176.094 0.055 0.000 1.027 106 V CA -0.449 61.931 62.300 0.133 0.000 0.855 106 V CB 1.529 33.483 31.823 0.218 0.000 0.995 106 V HN 0.891 nan 8.190 nan 0.000 0.424 107 A N 4.368 127.195 122.820 0.012 0.000 2.401 107 A HA 0.976 5.296 4.320 -0.000 0.000 0.310 107 A C -0.618 176.911 177.584 -0.091 0.000 1.075 107 A CA -0.630 51.387 52.037 -0.034 0.000 0.746 107 A CB 2.108 21.086 19.000 -0.037 0.000 1.277 107 A HN 1.381 nan 8.150 nan 0.000 0.425 108 V N -1.090 118.745 119.914 -0.132 0.000 2.769 108 V HA 0.741 4.860 4.120 -0.000 0.000 0.312 108 V C -2.949 173.006 176.094 -0.231 0.000 1.058 108 V CA -2.850 59.284 62.300 -0.277 0.000 0.952 108 V CB 1.243 32.911 31.823 -0.259 0.000 1.019 108 V HN 0.645 nan 8.190 nan 0.000 0.445 109 P HA 0.031 nan 4.420 nan 0.000 0.265 109 P C -0.261 177.045 177.300 0.011 0.000 1.187 109 P CA 0.395 63.426 63.100 -0.116 0.000 0.766 109 P CB 0.050 31.686 31.700 -0.107 0.000 0.820 110 H N 2.169 121.221 119.070 -0.030 0.000 2.771 110 H HA -0.002 4.554 4.556 -0.000 0.000 0.364 110 H C 1.181 176.527 175.328 0.031 0.000 1.133 110 H CA 0.938 56.980 56.048 -0.012 0.000 1.423 110 H CB 0.906 30.651 29.762 -0.030 0.000 1.425 110 H HN 0.427 nan 8.280 nan 0.000 0.606 111 S N 3.754 119.363 115.700 -0.151 0.000 2.440 111 S HA -0.160 4.310 4.470 -0.000 0.000 0.238 111 S C 1.809 176.505 174.600 0.161 0.000 1.010 111 S CA 1.051 59.254 58.200 0.005 0.000 0.972 111 S CB -0.013 63.121 63.200 -0.110 0.000 0.774 111 S HN 0.643 nan 8.310 nan 0.000 0.501 112 K N 0.701 121.327 120.400 0.376 0.000 2.366 112 K HA 0.096 4.416 4.320 -0.000 0.000 0.198 112 K C 1.356 178.044 176.600 0.146 0.000 1.044 112 K CA 0.509 56.932 56.287 0.226 0.000 0.973 112 K CB -0.215 32.389 32.500 0.173 0.000 0.767 112 K HN 0.386 nan 8.250 nan 0.000 0.475 113 L N -0.437 120.885 121.223 0.165 0.000 2.316 113 L HA 0.165 4.505 4.340 -0.000 0.000 0.207 113 L C 0.990 177.936 176.870 0.126 0.000 1.070 113 L CA 0.496 55.410 54.840 0.122 0.000 0.820 113 L CB 0.198 42.327 42.059 0.117 0.000 0.992 113 L HN 0.043 nan 8.230 nan 0.000 0.466 114 S N -2.204 113.584 115.700 0.148 0.000 2.552 114 S HA 0.394 4.864 4.470 -0.000 0.000 0.272 114 S C -0.000 174.684 174.600 0.140 0.000 1.150 114 S CA -0.561 57.731 58.200 0.153 0.000 0.849 114 S CB 1.392 64.727 63.200 0.225 0.000 1.113 114 S HN -0.063 nan 8.310 nan 0.000 0.458 115 K N 1.360 121.815 120.400 0.091 0.000 2.361 115 K HA 0.233 4.553 4.320 -0.000 0.000 0.194 115 K C 1.521 178.140 176.600 0.031 0.000 1.032 115 K CA 0.792 57.114 56.287 0.059 0.000 1.048 115 K CB 0.147 32.665 32.500 0.030 0.000 0.842 115 K HN 0.754 nan 8.250 nan 0.000 0.526 116 E N -0.911 119.270 120.200 -0.032 0.000 2.516 116 E HA -0.161 4.189 4.350 -0.000 0.000 0.199 116 E C 0.127 176.529 176.600 -0.330 0.000 1.069 116 E CA 1.019 57.290 56.400 -0.215 0.000 0.876 116 E CB -0.050 29.447 29.700 -0.340 0.000 0.843 116 E HN 0.348 nan 8.360 nan 0.000 0.530 117 Y N 0.114 120.476 120.300 0.105 0.000 2.557 117 Y HA 0.195 4.745 4.550 -0.000 0.000 0.247 117 Y C 0.996 176.880 175.900 -0.028 0.000 1.164 117 Y CA -0.541 57.566 58.100 0.013 0.000 1.218 117 Y CB 0.591 39.029 38.460 -0.037 0.000 1.210 117 Y HN -0.035 nan 8.280 nan 0.000 0.529 118 D N 0.176 120.674 120.400 0.164 0.000 2.158 118 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 118 D C 2.060 178.411 176.300 0.085 0.000 0.995 118 D CA 1.801 55.857 54.000 0.093 0.000 0.846 118 D CB -0.234 40.612 40.800 0.077 0.000 0.941 118 D HN 0.566 nan 8.370 nan 0.000 0.456 119 H N -0.112 118.950 119.070 -0.013 0.000 2.524 119 H HA 0.030 4.586 4.556 -0.000 0.000 0.282 119 H C 0.787 176.113 175.328 -0.004 0.000 1.016 119 H CA 0.166 56.204 56.048 -0.017 0.000 1.270 119 H CB -0.556 29.187 29.762 -0.031 0.000 1.394 119 H HN 0.141 nan 8.280 nan 0.000 0.568 120 I N 2.645 122.940 120.570 -0.458 0.000 2.308 120 I HA 0.041 4.211 4.170 -0.000 0.000 0.293 120 I C 0.533 176.572 176.117 -0.130 0.000 1.078 120 I CA -0.135 60.980 61.300 -0.308 0.000 1.292 120 I CB 1.006 38.828 38.000 -0.297 0.000 1.423 120 I HN -0.013 nan 8.210 nan 0.000 0.493 121 K N 3.157 123.505 120.400 -0.087 0.000 2.399 121 K HA 0.292 4.611 4.320 -0.000 0.000 0.196 121 K C 0.147 176.722 176.600 -0.041 0.000 1.103 121 K CA 0.351 56.606 56.287 -0.053 0.000 0.986 121 K CB 0.632 33.111 32.500 -0.034 0.000 0.952 121 K HN 0.522 nan 8.250 nan 0.000 0.541 122 D N -0.967 119.406 120.400 -0.044 0.000 2.626 122 D HA 0.073 4.713 4.640 -0.000 0.000 0.278 122 D C 1.211 177.485 176.300 -0.042 0.000 1.211 122 D CA -0.197 53.787 54.000 -0.027 0.000 0.903 122 D CB 2.278 43.068 40.800 -0.016 0.000 1.408 122 D HN -0.226 nan 8.370 nan 0.000 0.454 123 V N 0.342 120.242 119.914 -0.023 0.000 2.380 123 V HA -0.243 3.876 4.120 -0.000 0.000 0.251 123 V C 1.528 177.545 176.094 -0.129 0.000 1.063 123 V CA 1.990 64.251 62.300 -0.066 0.000 1.055 123 V CB -1.018 30.814 31.823 0.016 0.000 0.657 123 V HN 0.433 nan 8.190 nan 0.000 0.455 124 N N 0.628 119.282 118.700 -0.076 0.000 2.453 124 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 124 N C 1.244 176.705 175.510 -0.081 0.000 1.041 124 N CA 1.134 54.137 53.050 -0.078 0.000 0.900 124 N CB -0.218 38.246 38.487 -0.038 0.000 0.961 124 N HN 0.566 nan 8.380 nan 0.000 0.443 125 D N 0.338 120.688 120.400 -0.083 0.000 2.289 125 D HA 0.042 4.682 4.640 -0.000 0.000 0.207 125 D C 0.372 176.611 176.300 -0.101 0.000 0.966 125 D CA 0.271 54.222 54.000 -0.082 0.000 0.868 125 D CB 0.186 40.926 40.800 -0.100 0.000 0.943 125 D HN 0.232 nan 8.370 nan 0.000 0.514 126 L N 2.987 124.131 121.223 -0.131 0.000 2.426 126 L HA 0.155 4.495 4.340 -0.000 0.000 0.271 126 L C -1.911 174.886 176.870 -0.121 0.000 1.169 126 L CA -1.531 53.230 54.840 -0.132 0.000 0.836 126 L CB 0.046 41.981 42.059 -0.207 0.000 1.112 126 L HN -0.177 nan 8.230 nan 0.000 0.465 127 P HA -0.012 nan 4.420 nan 0.000 0.268 127 P C 0.047 177.294 177.300 -0.088 0.000 1.204 127 P CA -0.145 62.924 63.100 -0.052 0.000 0.768 127 P CB 0.818 32.511 31.700 -0.012 0.000 0.842 128 E N 1.880 122.033 120.200 -0.078 0.000 2.097 128 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 128 E C 1.689 178.262 176.600 -0.046 0.000 1.000 128 E CA 1.080 57.431 56.400 -0.081 0.000 0.804 128 E CB -0.557 29.115 29.700 -0.047 0.000 0.740 128 E HN 0.381 nan 8.360 nan 0.000 0.454 129 L N 0.780 121.990 121.223 -0.020 0.000 1.994 129 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 129 L C 2.379 179.259 176.870 0.017 0.000 1.071 129 L CA 1.367 56.210 54.840 0.004 0.000 0.745 129 L CB -0.791 41.272 42.059 0.008 0.000 0.892 129 L HN 0.134 nan 8.230 nan 0.000 0.431 130 L N -0.247 120.980 121.223 0.006 0.000 2.043 130 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 130 L C 2.473 179.371 176.870 0.046 0.000 1.075 130 L CA 1.961 56.817 54.840 0.027 0.000 0.752 130 L CB -0.698 41.371 42.059 0.017 0.000 0.891 130 L HN 0.262 nan 8.230 nan 0.000 0.432 131 K N -0.799 119.569 120.400 -0.054 0.000 2.097 131 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 131 K C 2.084 178.844 176.600 0.267 0.000 1.049 131 K CA 1.289 57.535 56.287 -0.069 0.000 0.933 131 K CB -0.382 31.755 32.500 -0.605 0.000 0.717 131 K HN 0.485 nan 8.250 nan 0.000 0.442 132 A N 0.944 123.858 122.820 0.157 0.000 1.929 132 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 132 A C 1.983 179.696 177.584 0.215 0.000 1.176 132 A CA 1.199 53.355 52.037 0.198 0.000 0.628 132 A CB -0.314 18.751 19.000 0.109 0.000 0.816 132 A HN 0.277 nan 8.150 nan 0.000 0.444 133 Q N -0.425 119.469 119.800 0.158 0.000 2.079 133 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 133 Q C 2.015 178.133 176.000 0.196 0.000 0.974 133 Q CA 1.476 57.360 55.803 0.135 0.000 0.840 133 Q CB -0.306 28.466 28.738 0.056 0.000 0.898 133 Q HN 0.735 nan 8.270 nan 0.000 0.430 134 I N 0.691 121.410 120.570 0.250 0.000 2.142 134 I HA -0.306 3.864 4.170 -0.000 0.000 0.240 134 I C 2.480 178.838 176.117 0.402 0.000 1.078 134 I CA 1.039 62.535 61.300 0.327 0.000 1.343 134 I CB -0.523 37.781 38.000 0.505 0.000 1.046 134 I HN 0.173 nan 8.210 nan 0.000 0.405 135 A N 0.212 123.281 122.820 0.415 0.000 1.865 135 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 135 A C 2.381 180.103 177.584 0.230 0.000 1.191 135 A CA 2.034 54.249 52.037 0.295 0.000 0.623 135 A CB -1.258 17.924 19.000 0.304 0.000 0.826 135 A HN 0.549 nan 8.150 nan 0.000 0.444 136 H N -1.785 117.384 119.070 0.164 0.000 2.387 136 H HA -0.184 4.371 4.556 -0.000 0.000 0.299 136 H C 1.953 177.339 175.328 0.096 0.000 1.099 136 H CA 2.102 58.239 56.048 0.148 0.000 1.315 136 H CB -0.318 29.533 29.762 0.148 0.000 1.380 136 H HN 0.511 nan 8.280 nan 0.000 0.513 137 F N 0.630 120.524 119.950 -0.094 0.000 2.102 137 F HA -0.186 4.340 4.527 -0.000 0.000 0.298 137 F C 1.950 177.460 175.800 -0.485 0.000 1.105 137 F CA 1.360 59.133 58.000 -0.380 0.000 1.239 137 F CB -0.768 37.853 39.000 -0.632 0.000 0.991 137 F HN 0.008 nan 8.300 nan 0.000 0.474 138 F N 1.109 120.956 119.950 -0.172 0.000 2.293 138 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 138 F C 2.367 178.083 175.800 -0.140 0.000 1.086 138 F CA 1.484 59.354 58.000 -0.218 0.000 1.375 138 F CB -0.809 38.129 39.000 -0.103 0.000 1.045 138 F HN 0.084 nan 8.300 nan 0.000 0.516 139 E N -1.206 118.917 120.200 -0.129 0.000 2.152 139 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 139 E C 1.439 177.695 176.600 -0.572 0.000 0.983 139 E CA 1.025 57.216 56.400 -0.348 0.000 0.818 139 E CB -0.093 29.292 29.700 -0.526 0.000 0.758 139 E HN 0.522 nan 8.360 nan 0.000 0.467 140 H N -1.492 117.422 119.070 -0.261 0.000 2.874 140 H HA 0.001 4.557 4.556 -0.000 0.000 0.264 140 H C 1.578 176.733 175.328 -0.288 0.000 1.007 140 H CA 0.260 56.139 56.048 -0.281 0.000 1.207 140 H CB 0.245 29.774 29.762 -0.388 0.000 1.487 140 H HN 0.297 nan 8.280 nan 0.000 0.505 141 Y N 2.007 121.947 120.300 -0.600 0.000 2.403 141 Y HA -0.023 4.527 4.550 -0.000 0.000 0.291 141 Y C 1.239 176.938 175.900 -0.333 0.000 1.143 141 Y CA 0.585 58.290 58.100 -0.659 0.000 1.257 141 Y CB -0.364 37.287 38.460 -1.348 0.000 0.984 141 Y HN -0.130 nan 8.280 nan 0.000 0.550 142 K N 0.239 120.258 120.400 -0.635 0.000 2.397 142 K HA 0.030 4.349 4.320 -0.000 0.000 0.202 142 K C 0.759 177.226 176.600 -0.220 0.000 1.022 142 K CA 0.266 56.249 56.287 -0.508 0.000 1.141 142 K CB 0.176 32.311 32.500 -0.608 0.000 0.857 142 K HN 0.154 nan 8.250 nan 0.000 0.514 143 D N 1.397 121.714 120.400 -0.137 0.000 2.172 143 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 143 D C 1.113 177.389 176.300 -0.039 0.000 0.999 143 D CA 1.240 55.215 54.000 -0.042 0.000 0.856 143 D CB 0.129 40.937 40.800 0.014 0.000 0.934 143 D HN 0.223 nan 8.370 nan 0.000 0.453 144 L N 0.482 121.672 121.223 -0.055 0.000 2.672 144 L HA 0.184 4.523 4.340 -0.000 0.000 0.236 144 L C 0.093 176.940 176.870 -0.039 0.000 1.186 144 L CA 0.117 54.936 54.840 -0.035 0.000 0.977 144 L CB -0.103 41.941 42.059 -0.025 0.000 1.203 144 L HN -0.181 nan 8.230 nan 0.000 0.448 145 E N 0.640 120.806 120.200 -0.056 0.000 2.176 145 E HA 0.269 4.618 4.350 -0.000 0.000 0.267 145 E C -0.561 176.024 176.600 -0.024 0.000 0.893 145 E CA -0.953 55.415 56.400 -0.052 0.000 0.761 145 E CB 1.441 31.082 29.700 -0.098 0.000 1.133 145 E HN -0.014 nan 8.360 nan 0.000 0.409 146 K N 1.000 121.394 120.400 -0.009 0.000 2.491 146 K HA 0.137 4.457 4.320 -0.000 0.000 0.279 146 K C 0.950 177.564 176.600 0.024 0.000 1.026 146 K CA 0.671 56.963 56.287 0.009 0.000 1.070 146 K CB -0.108 32.396 32.500 0.007 0.000 0.887 146 K HN 0.800 nan 8.250 nan 0.000 0.481 147 G N 2.236 111.071 108.800 0.059 0.000 2.283 147 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.280 147 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.280 147 G C -0.612 174.365 174.900 0.128 0.000 1.029 147 G CA 0.160 45.326 45.100 0.110 0.000 0.840 147 G HN 0.460 nan 8.290 nan 0.000 0.505 148 K N -0.034 120.432 120.400 0.111 0.000 2.397 148 K HA 0.638 4.958 4.320 -0.000 0.000 0.253 148 K C -0.153 176.512 176.600 0.108 0.000 0.932 148 K CA -0.613 55.671 56.287 -0.005 0.000 0.795 148 K CB 2.422 34.858 32.500 -0.108 0.000 1.159 148 K HN 0.598 nan 8.250 nan 0.000 0.424 149 W N -0.136 121.106 121.300 -0.096 0.000 3.275 149 W HA 0.557 5.216 4.660 -0.000 0.000 0.306 149 W C -1.868 174.605 176.519 -0.078 0.000 1.259 149 W CA -0.874 56.414 57.345 -0.095 0.000 1.194 149 W CB 0.136 29.552 29.460 -0.073 0.000 1.375 149 W HN 0.136 nan 8.180 nan 0.000 0.564 150 V N 1.884 121.847 119.914 0.082 0.000 2.925 150 V HA 0.588 4.708 4.120 -0.000 0.000 0.311 150 V C -0.929 175.224 176.094 0.099 0.000 1.104 150 V CA -0.841 61.444 62.300 -0.024 0.000 0.954 150 V CB 1.964 33.778 31.823 -0.016 0.000 1.022 150 V HN 0.495 nan 8.190 nan 0.000 0.427 151 K N 1.688 122.136 120.400 0.079 0.000 2.443 151 K HA 0.709 5.029 4.320 -0.000 0.000 0.252 151 K C -1.364 175.239 176.600 0.005 0.000 0.933 151 K CA -0.407 55.928 56.287 0.081 0.000 0.792 151 K CB 2.112 34.718 32.500 0.175 0.000 1.185 151 K HN 0.472 nan 8.250 nan 0.000 0.425 152 V N 4.874 124.777 119.914 -0.018 0.000 2.461 152 V HA 0.182 4.302 4.120 -0.000 0.000 0.275 152 V C 0.685 176.748 176.094 -0.052 0.000 1.047 152 V CA -0.074 62.189 62.300 -0.062 0.000 0.955 152 V CB 1.342 33.127 31.823 -0.064 0.000 0.988 152 V HN 0.875 nan 8.190 nan 0.000 0.471 153 E N 3.166 123.315 120.200 -0.085 0.000 2.276 153 E HA 0.397 4.747 4.350 -0.000 0.000 0.193 153 E C 0.892 177.454 176.600 -0.063 0.000 0.983 153 E CA 0.652 57.019 56.400 -0.056 0.000 0.861 153 E CB 0.759 30.429 29.700 -0.050 0.000 0.817 153 E HN 0.938 nan 8.360 nan 0.000 0.485 154 G N 0.413 109.125 108.800 -0.146 0.000 2.359 154 G HA2 0.053 4.013 3.960 -0.000 0.000 0.314 154 G HA3 0.053 4.013 3.960 -0.000 0.000 0.314 154 G C -2.044 172.717 174.900 -0.232 0.000 1.364 154 G CA -1.149 43.883 45.100 -0.113 0.000 0.978 154 G HN 0.049 nan 8.290 nan 0.000 0.615 155 W N 0.747 122.059 121.300 0.021 0.000 2.417 155 W HA 0.678 5.338 4.660 0.000 0.000 0.317 155 W C 0.576 177.102 176.519 0.011 0.000 1.121 155 W CA -0.290 57.066 57.345 0.017 0.000 1.208 155 W CB 1.526 31.000 29.460 0.023 0.000 1.253 155 W HN 0.601 nan 8.180 nan 0.000 0.533 156 E N 1.517 121.853 120.200 0.228 0.000 2.281 156 E HA 0.199 4.549 4.350 -0.000 0.000 0.262 156 E C -0.069 176.619 176.600 0.145 0.000 0.933 156 E CA -1.095 55.388 56.400 0.138 0.000 0.809 156 E CB 1.338 31.077 29.700 0.066 0.000 1.242 156 E HN 0.430 nan 8.360 nan 0.000 0.418 157 N N 0.144 118.899 118.700 0.092 0.000 2.327 157 N HA 0.092 4.832 4.740 -0.000 0.000 0.257 157 N C 0.644 176.187 175.510 0.055 0.000 1.281 157 N CA 0.276 53.368 53.050 0.070 0.000 0.942 157 N CB 0.206 38.720 38.487 0.045 0.000 1.199 157 N HN 0.476 nan 8.380 nan 0.000 0.532 158 A N -0.471 122.371 122.820 0.036 0.000 1.940 158 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 158 A C 1.868 179.462 177.584 0.017 0.000 1.176 158 A CA 1.385 53.435 52.037 0.022 0.000 0.631 158 A CB -0.735 18.268 19.000 0.006 0.000 0.814 158 A HN 0.731 nan 8.150 nan 0.000 0.446 159 E N -0.096 120.114 120.200 0.017 0.000 2.077 159 E HA -0.118 4.231 4.350 -0.000 0.000 0.193 159 E C 2.328 178.938 176.600 0.017 0.000 0.989 159 E CA 1.251 57.659 56.400 0.013 0.000 0.800 159 E CB -0.657 29.051 29.700 0.013 0.000 0.746 159 E HN 0.593 nan 8.360 nan 0.000 0.452 160 A N 1.375 124.209 122.820 0.023 0.000 1.969 160 A HA -0.036 4.283 4.320 -0.000 0.000 0.218 160 A C 2.386 179.983 177.584 0.021 0.000 1.169 160 A CA 1.838 53.889 52.037 0.023 0.000 0.635 160 A CB -0.433 18.585 19.000 0.029 0.000 0.810 160 A HN 0.258 nan 8.150 nan 0.000 0.445 161 A N 0.162 122.998 122.820 0.027 0.000 1.855 161 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 161 A C 2.091 179.684 177.584 0.014 0.000 1.191 161 A CA 1.702 53.753 52.037 0.024 0.000 0.613 161 A CB -0.448 18.572 19.000 0.033 0.000 0.829 161 A HN 0.519 nan 8.150 nan 0.000 0.442 162 K N -0.056 120.350 120.400 0.009 0.000 2.103 162 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 162 K C 2.258 178.864 176.600 0.011 0.000 1.048 162 K CA 1.102 57.390 56.287 0.002 0.000 0.930 162 K CB -0.363 32.135 32.500 -0.004 0.000 0.716 162 K HN 0.439 nan 8.250 nan 0.000 0.444 163 A N 1.674 124.503 122.820 0.015 0.000 1.908 163 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 163 A C 2.138 179.737 177.584 0.026 0.000 1.181 163 A CA 1.959 54.008 52.037 0.020 0.000 0.627 163 A CB -0.454 18.556 19.000 0.016 0.000 0.818 163 A HN 0.311 nan 8.150 nan 0.000 0.445 164 E N 0.358 120.571 120.200 0.021 0.000 2.077 164 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 164 E C 1.685 178.308 176.600 0.040 0.000 0.989 164 E CA 1.482 57.896 56.400 0.023 0.000 0.800 164 E CB -0.425 29.282 29.700 0.012 0.000 0.746 164 E HN 0.651 nan 8.360 nan 0.000 0.452 165 I N -0.453 120.138 120.570 0.036 0.000 2.142 165 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 165 I C 2.260 178.434 176.117 0.096 0.000 1.078 165 I CA 0.950 62.279 61.300 0.049 0.000 1.343 165 I CB -0.336 37.669 38.000 0.008 0.000 1.046 165 I HN 0.041 nan 8.210 nan 0.000 0.405 166 V N 1.124 121.084 119.914 0.077 0.000 2.287 166 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 166 V C 2.724 178.902 176.094 0.139 0.000 1.053 166 V CA 2.137 64.508 62.300 0.118 0.000 1.027 166 V CB -1.057 30.808 31.823 0.070 0.000 0.646 166 V HN 0.511 nan 8.190 nan 0.000 0.447 167 A N -0.520 122.351 122.820 0.084 0.000 1.933 167 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 167 A C 2.445 180.067 177.584 0.064 0.000 1.175 167 A CA 2.271 54.344 52.037 0.061 0.000 0.628 167 A CB -0.615 18.406 19.000 0.036 0.000 0.814 167 A HN 0.523 nan 8.150 nan 0.000 0.444 168 S N -1.407 114.344 115.700 0.084 0.000 2.428 168 S HA -0.019 4.450 4.470 -0.000 0.000 0.230 168 S C 1.575 176.246 174.600 0.119 0.000 1.014 168 S CA 1.033 59.282 58.200 0.080 0.000 0.957 168 S CB -0.396 62.850 63.200 0.077 0.000 0.784 168 S HN 0.618 nan 8.310 nan 0.000 0.499 169 F N 2.900 122.864 119.950 0.024 0.000 2.128 169 F HA -0.016 4.511 4.527 -0.000 0.000 0.295 169 F C 2.248 178.061 175.800 0.022 0.000 1.100 169 F CA 1.256 59.276 58.000 0.034 0.000 1.260 169 F CB -0.290 38.729 39.000 0.031 0.000 1.009 169 F HN 0.011 nan 8.300 nan 0.000 0.476 170 E N 0.467 120.646 120.200 -0.034 0.000 2.051 170 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 170 E C 2.376 178.892 176.600 -0.140 0.000 0.991 170 E CA 1.179 57.503 56.400 -0.127 0.000 0.799 170 E CB -0.660 29.042 29.700 0.002 0.000 0.748 170 E HN 0.425 nan 8.360 nan 0.000 0.449 171 R N 0.607 121.065 120.500 -0.069 0.000 2.127 171 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 171 R C 2.067 178.315 176.300 -0.086 0.000 1.134 171 R CA 1.264 57.329 56.100 -0.059 0.000 0.975 171 R CB -0.089 30.197 30.300 -0.023 0.000 0.865 171 R HN 0.123 nan 8.270 nan 0.000 0.447 172 A N 0.988 123.735 122.820 -0.122 0.000 1.968 172 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 172 A C 1.836 179.316 177.584 -0.174 0.000 1.169 172 A CA 1.053 53.017 52.037 -0.121 0.000 0.638 172 A CB -0.182 18.767 19.000 -0.085 0.000 0.812 172 A HN 0.302 nan 8.150 nan 0.000 0.446 173 K N -0.956 119.281 120.400 -0.272 0.000 2.032 173 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 173 K C 0.296 176.812 176.600 -0.140 0.000 1.048 173 K CA 1.448 57.589 56.287 -0.244 0.000 0.927 173 K CB -0.140 32.196 32.500 -0.273 0.000 0.712 173 K HN 0.548 nan 8.250 nan 0.000 0.441 174 N N 0.051 118.684 118.700 -0.111 0.000 2.812 174 N HA 0.122 4.862 4.740 -0.000 0.000 0.262 174 N C -1.649 173.826 175.510 -0.059 0.000 1.241 174 N CA -0.291 52.715 53.050 -0.074 0.000 0.854 174 N CB 0.918 39.367 38.487 -0.064 0.000 1.506 174 N HN -0.117 nan 8.380 nan 0.000 0.576 175 K N 0.000 120.370 120.400 -0.049 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 175 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543