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 3kae_1_B DATA FIRST_RESID 4 DATA SEQUENCE KLIGKICKSI RYRDYETAIF LAACLLPCKP EYRMLMSIVL YLNGEYTRAL DATA SEQUENCE FHLHKLNTCT SKYYESLCYK KKKDYKKAIK SLESILEGKV ERDPDVDARI DATA SEQUENCE QEMFVDPGDE EFFESLLGDL CTLSGYREEG IGHYVRSFGK SFLFSPVENL DATA SEQUENCE LLENKVPQKR DXXXXXXXXR RGIEEEYVSD SIEFHESLSP SLVKKYMEHV DATA SEQUENCE PGIGSYFISN AARRYFNLGM NDKSKACFEL VRRKDPMFL 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.579 176.600 -0.036 0.000 0.988 4 K CA 0.000 56.272 56.287 -0.024 0.000 0.838 4 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 5 L N 1.279 122.474 121.223 -0.048 0.000 2.187 5 L HA -0.092 4.243 4.340 -0.008 0.000 0.213 5 L C 2.313 179.134 176.870 -0.082 0.000 1.100 5 L CA 1.201 56.008 54.840 -0.054 0.000 0.765 5 L CB -0.465 41.556 42.059 -0.062 0.000 0.904 5 L HN 0.391 nan 8.230 nan 0.000 0.437 6 I N 0.198 120.696 120.570 -0.120 0.000 2.113 6 I HA -0.204 3.961 4.170 -0.008 0.000 0.238 6 I C 2.710 178.786 176.117 -0.069 0.000 1.070 6 I CA 1.882 63.098 61.300 -0.140 0.000 1.332 6 I CB -1.904 35.998 38.000 -0.163 0.000 1.044 6 I HN 0.229 nan 8.210 nan 0.000 0.402 7 G N 0.863 109.636 108.800 -0.044 0.000 2.469 7 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.220 7 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.220 7 G C 1.805 176.702 174.900 -0.005 0.000 1.136 7 G CA 0.639 45.728 45.100 -0.018 0.000 0.759 7 G HN 0.381 nan 8.290 nan 0.000 0.562 8 K N -0.326 120.067 120.400 -0.011 0.000 2.155 8 K HA 0.123 4.438 4.320 -0.008 0.000 0.203 8 K C 2.449 179.057 176.600 0.013 0.000 1.052 8 K CA 0.557 56.843 56.287 -0.001 0.000 0.948 8 K CB -0.127 32.369 32.500 -0.006 0.000 0.728 8 K HN 0.354 nan 8.250 nan 0.000 0.448 9 I N 0.716 121.287 120.570 0.001 0.000 2.202 9 I HA -0.326 3.839 4.170 -0.008 0.000 0.242 9 I C 2.427 178.568 176.117 0.040 0.000 1.091 9 I CA 0.883 62.193 61.300 0.017 0.000 1.368 9 I CB -0.343 37.646 38.000 -0.019 0.000 1.058 9 I HN 0.196 nan 8.210 nan 0.000 0.410 10 C N 0.630 119.944 119.300 0.023 0.000 2.413 10 C HA -0.210 4.245 4.460 -0.008 0.000 0.276 10 C C 2.826 177.860 174.990 0.074 0.000 1.248 10 C CA 1.030 60.071 59.018 0.038 0.000 1.742 10 C CB -0.969 26.780 27.740 0.015 0.000 2.017 10 C HN 0.440 nan 8.230 nan 0.000 0.481 11 K N 0.817 121.266 120.400 0.082 0.000 2.097 11 K HA -0.137 4.178 4.320 -0.008 0.000 0.206 11 K C 2.046 178.780 176.600 0.223 0.000 1.049 11 K CA 1.626 58.007 56.287 0.156 0.000 0.933 11 K CB -0.082 32.487 32.500 0.115 0.000 0.717 11 K HN 0.442 nan 8.250 nan 0.000 0.442 12 S N 0.737 116.513 115.700 0.128 0.000 2.406 12 S HA -0.035 4.430 4.470 -0.008 0.000 0.228 12 S C 1.820 176.492 174.600 0.120 0.000 1.020 12 S CA 0.830 59.098 58.200 0.113 0.000 0.965 12 S CB -0.120 63.123 63.200 0.072 0.000 0.798 12 S HN 0.237 nan 8.310 nan 0.000 0.488 13 I N 1.671 122.330 120.570 0.148 0.000 2.163 13 I HA -0.182 3.983 4.170 -0.008 0.000 0.240 13 I C 2.643 178.822 176.117 0.103 0.000 1.081 13 I CA 1.258 62.681 61.300 0.205 0.000 1.353 13 I CB -0.298 37.825 38.000 0.205 0.000 1.054 13 I HN 0.196 nan 8.210 nan 0.000 0.407 14 R N 0.426 120.965 120.500 0.066 0.000 2.170 14 R HA -0.230 4.105 4.340 -0.008 0.000 0.242 14 R C 1.701 177.886 176.300 -0.192 0.000 1.145 14 R CA 1.865 57.933 56.100 -0.054 0.000 0.984 14 R CB -0.294 29.961 30.300 -0.075 0.000 0.869 14 R HN 0.358 nan 8.270 nan 0.000 0.455 15 Y N 0.144 120.404 120.300 -0.066 0.000 2.457 15 Y HA 0.250 4.795 4.550 -0.009 0.000 0.263 15 Y C 0.307 176.090 175.900 -0.195 0.000 1.164 15 Y CA -0.143 57.897 58.100 -0.100 0.000 1.274 15 Y CB 0.679 39.091 38.460 -0.079 0.000 1.097 15 Y HN -0.012 nan 8.280 nan 0.000 0.523 16 R N -0.161 120.206 120.500 -0.222 0.000 3.878 16 R HA -0.224 4.110 4.340 -0.008 0.000 0.330 16 R C -0.732 175.169 176.300 -0.664 0.000 1.186 16 R CA 0.905 56.597 56.100 -0.681 0.000 0.885 16 R CB -2.481 27.563 30.300 -0.427 0.000 1.377 16 R HN 0.363 nan 8.270 nan 0.000 0.523 17 D N 0.329 120.542 120.400 -0.311 0.000 2.522 17 D HA 0.140 4.774 4.640 -0.008 0.000 0.218 17 D C 0.713 176.979 176.300 -0.056 0.000 1.149 17 D CA -0.241 53.665 54.000 -0.157 0.000 0.981 17 D CB 0.001 40.768 40.800 -0.054 0.000 1.041 17 D HN 0.075 nan 8.370 nan 0.000 0.518 18 Y N 1.288 121.601 120.300 0.021 0.000 2.314 18 Y HA -0.003 4.543 4.550 -0.007 0.000 0.294 18 Y C 2.122 178.029 175.900 0.012 0.000 1.119 18 Y CA 0.287 58.395 58.100 0.014 0.000 1.179 18 Y CB -0.090 38.370 38.460 0.000 0.000 1.025 18 Y HN 0.315 nan 8.280 nan 0.000 0.541 19 E N -0.114 120.177 120.200 0.151 0.000 2.070 19 E HA -0.191 4.154 4.350 -0.008 0.000 0.197 19 E C 2.114 178.778 176.600 0.106 0.000 1.004 19 E CA 2.023 58.481 56.400 0.097 0.000 0.805 19 E CB -0.891 28.837 29.700 0.048 0.000 0.744 19 E HN 0.388 nan 8.360 nan 0.000 0.451 20 T N 1.368 115.963 114.554 0.069 0.000 2.720 20 T HA -0.141 4.204 4.350 -0.008 0.000 0.268 20 T C 1.941 176.718 174.700 0.129 0.000 1.037 20 T CA 1.739 63.879 62.100 0.067 0.000 1.144 20 T CB -0.274 68.599 68.868 0.008 0.000 0.864 20 T HN 0.329 nan 8.240 nan 0.000 0.444 21 A N 0.961 123.855 122.820 0.122 0.000 1.898 21 A HA 0.014 4.329 4.320 -0.008 0.000 0.216 21 A C 2.288 179.923 177.584 0.084 0.000 1.181 21 A CA 1.094 53.197 52.037 0.110 0.000 0.620 21 A CB -0.732 18.358 19.000 0.151 0.000 0.819 21 A HN 0.524 nan 8.150 nan 0.000 0.442 22 I N -1.912 118.711 120.570 0.089 0.000 2.179 22 I HA -0.247 3.918 4.170 -0.008 0.000 0.242 22 I C 2.361 178.508 176.117 0.050 0.000 1.088 22 I CA 1.712 63.033 61.300 0.036 0.000 1.357 22 I CB -0.380 37.638 38.000 0.030 0.000 1.051 22 I HN 0.442 nan 8.210 nan 0.000 0.409 23 F N 1.589 121.528 119.950 -0.018 0.000 2.075 23 F HA -0.208 4.318 4.527 -0.002 0.000 0.297 23 F C 2.271 178.058 175.800 -0.022 0.000 1.113 23 F CA 1.703 59.691 58.000 -0.019 0.000 1.218 23 F CB -0.283 38.708 39.000 -0.015 0.000 0.984 23 F HN -0.136 nan 8.300 nan 0.000 0.472 24 L N -0.229 121.147 121.223 0.256 0.000 2.191 24 L HA -0.213 4.122 4.340 -0.008 0.000 0.212 24 L C 2.663 179.519 176.870 -0.025 0.000 1.103 24 L CA 1.012 55.926 54.840 0.123 0.000 0.769 24 L CB -1.118 41.006 42.059 0.109 0.000 0.908 24 L HN 0.298 nan 8.230 nan 0.000 0.438 25 A N -0.013 122.784 122.820 -0.038 0.000 1.897 25 A HA -0.061 4.254 4.320 -0.008 0.000 0.215 25 A C 2.566 180.090 177.584 -0.100 0.000 1.181 25 A CA 1.316 53.310 52.037 -0.071 0.000 0.620 25 A CB -0.571 18.388 19.000 -0.068 0.000 0.821 25 A HN 0.357 nan 8.150 nan 0.000 0.443 26 A N -0.789 121.939 122.820 -0.153 0.000 1.940 26 A HA -0.219 4.096 4.320 -0.008 0.000 0.219 26 A C 2.224 179.693 177.584 -0.192 0.000 1.176 26 A CA 1.823 53.750 52.037 -0.184 0.000 0.631 26 A CB -1.289 17.544 19.000 -0.279 0.000 0.814 26 A HN 0.614 nan 8.150 nan 0.000 0.446 27 C N -1.701 117.454 119.300 -0.240 0.000 2.446 27 C HA 0.044 4.499 4.460 -0.008 0.000 0.279 27 C C 2.399 177.340 174.990 -0.081 0.000 1.366 27 C CA 0.951 59.865 59.018 -0.173 0.000 1.763 27 C CB -1.248 26.408 27.740 -0.139 0.000 1.929 27 C HN 0.612 nan 8.230 nan 0.000 0.509 28 L N 0.214 121.396 121.223 -0.068 0.000 2.270 28 L HA 0.136 4.471 4.340 -0.008 0.000 0.210 28 L C 2.208 179.093 176.870 0.024 0.000 1.104 28 L CA 1.250 56.069 54.840 -0.035 0.000 0.804 28 L CB -0.672 41.337 42.059 -0.085 0.000 0.937 28 L HN 0.278 nan 8.230 nan 0.000 0.450 29 L N -0.044 121.195 121.223 0.026 0.000 2.054 29 L HA -0.293 4.042 4.340 -0.008 0.000 0.220 29 L C -0.158 176.751 176.870 0.065 0.000 1.081 29 L CA 1.954 56.834 54.840 0.066 0.000 0.780 29 L CB -2.161 39.936 42.059 0.064 0.000 0.893 29 L HN 0.304 nan 8.230 nan 0.000 0.438 30 P HA -0.078 nan 4.420 nan 0.000 0.212 30 P C 1.852 179.178 177.300 0.045 0.000 1.180 30 P CA 1.330 64.451 63.100 0.034 0.000 0.902 30 P CB -0.160 31.549 31.700 0.015 0.000 0.778 31 C N -0.694 118.631 119.300 0.042 0.000 2.328 31 C HA -0.059 4.396 4.460 -0.008 0.000 0.276 31 C C 1.731 176.773 174.990 0.086 0.000 1.173 31 C CA 1.611 60.661 59.018 0.053 0.000 1.774 31 C CB -2.164 25.603 27.740 0.045 0.000 2.009 31 C HN 0.289 nan 8.230 nan 0.000 0.436 32 K N 0.555 121.040 120.400 0.141 0.000 2.579 32 K HA 0.479 4.794 4.320 -0.008 0.000 0.225 32 K C -2.070 174.681 176.600 0.253 0.000 0.992 32 K CA -1.037 55.385 56.287 0.226 0.000 1.018 32 K CB 0.224 32.971 32.500 0.412 0.000 1.249 32 K HN 0.321 nan 8.250 nan 0.000 0.489 33 P HA -0.185 nan 4.420 nan 0.000 0.223 33 P C 0.778 178.091 177.300 0.022 0.000 1.151 33 P CA 0.780 63.925 63.100 0.076 0.000 0.787 33 P CB 0.434 32.157 31.700 0.039 0.000 0.788 34 E N -1.052 119.086 120.200 -0.103 0.000 2.405 34 E HA -0.132 4.213 4.350 -0.008 0.000 0.194 34 E C -0.191 176.197 176.600 -0.353 0.000 1.149 34 E CA 0.629 56.885 56.400 -0.241 0.000 0.933 34 E CB -0.899 28.608 29.700 -0.321 0.000 1.028 34 E HN 0.375 nan 8.360 nan 0.000 0.487 35 Y N -0.492 119.852 120.300 0.074 0.000 2.672 35 Y HA 0.291 4.838 4.550 -0.005 0.000 0.252 35 Y C 1.884 177.816 175.900 0.054 0.000 1.132 35 Y CA -0.815 57.334 58.100 0.080 0.000 1.228 35 Y CB 0.380 38.869 38.460 0.048 0.000 1.310 35 Y HN 0.008 nan 8.280 nan 0.000 0.549 36 R N -0.033 120.560 120.500 0.156 0.000 2.189 36 R HA -0.165 4.170 4.340 -0.008 0.000 0.223 36 R C 1.895 178.235 176.300 0.067 0.000 1.092 36 R CA 1.125 57.294 56.100 0.115 0.000 0.989 36 R CB 0.014 30.390 30.300 0.126 0.000 0.876 36 R HN 0.281 nan 8.270 nan 0.000 0.457 37 M N 0.618 120.260 119.600 0.070 0.000 2.080 37 M HA -0.164 4.311 4.480 -0.008 0.000 0.260 37 M C 1.857 178.177 176.300 0.033 0.000 1.068 37 M CA 1.437 56.751 55.300 0.024 0.000 1.109 37 M CB -0.545 32.056 32.600 0.001 0.000 1.342 37 M HN 0.249 nan 8.290 nan 0.000 0.405 38 L N -0.061 121.244 121.223 0.137 0.000 2.042 38 L HA -0.206 4.129 4.340 -0.008 0.000 0.210 38 L C 2.331 179.182 176.870 -0.032 0.000 1.076 38 L CA 2.282 57.170 54.840 0.081 0.000 0.749 38 L CB -0.991 41.148 42.059 0.133 0.000 0.893 38 L HN 0.526 nan 8.230 nan 0.000 0.432 39 M N -1.038 118.527 119.600 -0.060 0.000 2.086 39 M HA -0.178 4.297 4.480 -0.008 0.000 0.261 39 M C 2.310 178.484 176.300 -0.211 0.000 1.067 39 M CA 2.144 57.340 55.300 -0.172 0.000 1.116 39 M CB -0.673 31.759 32.600 -0.279 0.000 1.348 39 M HN 0.260 nan 8.290 nan 0.000 0.407 40 S N 0.558 116.154 115.700 -0.173 0.000 2.359 40 S HA -0.123 4.341 4.470 -0.008 0.000 0.224 40 S C 1.901 176.399 174.600 -0.170 0.000 1.035 40 S CA 1.800 59.919 58.200 -0.135 0.000 1.018 40 S CB -0.644 62.501 63.200 -0.092 0.000 0.876 40 S HN 0.582 nan 8.310 nan 0.000 0.448 41 I N 1.014 121.419 120.570 -0.275 0.000 2.113 41 I HA -0.152 4.013 4.170 -0.008 0.000 0.238 41 I C 2.187 178.222 176.117 -0.136 0.000 1.070 41 I CA 1.047 62.131 61.300 -0.360 0.000 1.332 41 I CB -0.611 37.166 38.000 -0.372 0.000 1.044 41 I HN 0.143 nan 8.210 nan 0.000 0.402 42 V N 0.713 120.548 119.914 -0.133 0.000 2.469 42 V HA -0.275 3.840 4.120 -0.008 0.000 0.251 42 V C 2.398 178.367 176.094 -0.209 0.000 1.064 42 V CA 1.404 63.608 62.300 -0.160 0.000 1.066 42 V CB -0.559 31.221 31.823 -0.073 0.000 0.667 42 V HN 0.320 nan 8.190 nan 0.000 0.461 43 L N -1.010 120.124 121.223 -0.148 0.000 2.056 43 L HA -0.129 4.206 4.340 -0.008 0.000 0.207 43 L C 2.241 179.016 176.870 -0.158 0.000 1.078 43 L CA 1.914 56.666 54.840 -0.146 0.000 0.749 43 L CB -1.136 40.856 42.059 -0.111 0.000 0.901 43 L HN 0.496 nan 8.230 nan 0.000 0.433 44 Y N -0.386 119.822 120.300 -0.153 0.000 2.145 44 Y HA -0.246 4.299 4.550 -0.009 0.000 0.286 44 Y C 2.346 178.184 175.900 -0.104 0.000 1.145 44 Y CA 1.688 59.771 58.100 -0.028 0.000 1.148 44 Y CB -0.259 38.312 38.460 0.185 0.000 0.981 44 Y HN 0.105 nan 8.280 nan 0.000 0.507 45 L N 0.528 121.679 121.223 -0.120 0.000 2.187 45 L HA -0.268 4.067 4.340 -0.008 0.000 0.213 45 L C 2.069 178.574 176.870 -0.609 0.000 1.100 45 L CA 1.714 56.317 54.840 -0.395 0.000 0.765 45 L CB -0.584 41.070 42.059 -0.675 0.000 0.904 45 L HN 0.410 nan 8.230 nan 0.000 0.437 46 N N -0.196 118.177 118.700 -0.544 0.000 2.383 46 N HA -0.029 4.706 4.740 -0.008 0.000 0.192 46 N C 1.103 176.441 175.510 -0.287 0.000 1.141 46 N CA 0.579 53.456 53.050 -0.289 0.000 0.851 46 N CB 0.338 38.729 38.487 -0.160 0.000 0.976 46 N HN 0.379 nan 8.380 nan 0.000 0.465 47 G N 1.228 109.732 108.800 -0.494 0.000 2.136 47 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.242 47 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.242 47 G C -0.359 173.890 174.900 -1.084 0.000 0.989 47 G CA -0.077 44.572 45.100 -0.753 0.000 0.682 47 G HN 0.537 nan 8.290 nan 0.000 0.522 48 E N 0.247 119.963 120.200 -0.807 0.000 2.373 48 E HA 0.435 4.780 4.350 -0.008 0.000 0.233 48 E C 0.634 176.994 176.600 -0.401 0.000 1.035 48 E CA -0.778 55.317 56.400 -0.509 0.000 0.930 48 E CB 0.133 29.684 29.700 -0.248 0.000 1.278 48 E HN 0.516 nan 8.360 nan 0.000 0.452 49 Y N 0.227 120.504 120.300 -0.039 0.000 2.220 49 Y HA -0.154 4.390 4.550 -0.010 0.000 0.291 49 Y C 2.487 178.380 175.900 -0.012 0.000 1.129 49 Y CA 0.908 59.006 58.100 -0.004 0.000 1.161 49 Y CB -0.520 37.939 38.460 -0.001 0.000 0.997 49 Y HN 0.262 nan 8.280 nan 0.000 0.522 50 T N 0.223 114.843 114.554 0.109 0.000 2.788 50 T HA -0.136 4.209 4.350 -0.008 0.000 0.268 50 T C 1.923 176.661 174.700 0.064 0.000 1.044 50 T CA 1.356 63.503 62.100 0.077 0.000 1.139 50 T CB -0.186 68.728 68.868 0.076 0.000 0.867 50 T HN 0.285 nan 8.240 nan 0.000 0.454 51 R N 0.882 121.403 120.500 0.036 0.000 2.075 51 R HA 0.108 4.442 4.340 -0.008 0.000 0.232 51 R C 2.867 179.256 176.300 0.149 0.000 1.126 51 R CA 1.154 57.289 56.100 0.058 0.000 0.963 51 R CB -0.440 29.856 30.300 -0.006 0.000 0.858 51 R HN 0.367 nan 8.270 nan 0.000 0.435 52 A N 1.214 124.083 122.820 0.082 0.000 1.933 52 A HA -0.124 4.191 4.320 -0.008 0.000 0.218 52 A C 2.151 179.770 177.584 0.059 0.000 1.175 52 A CA 1.088 53.181 52.037 0.093 0.000 0.628 52 A CB -0.484 18.578 19.000 0.104 0.000 0.814 52 A HN 0.180 nan 8.150 nan 0.000 0.444 53 L N -1.949 119.246 121.223 -0.046 0.000 2.083 53 L HA -0.170 4.165 4.340 -0.008 0.000 0.209 53 L C 2.444 179.038 176.870 -0.461 0.000 1.083 53 L CA 1.574 56.215 54.840 -0.332 0.000 0.752 53 L CB -0.515 41.320 42.059 -0.373 0.000 0.899 53 L HN 0.537 nan 8.230 nan 0.000 0.433 54 F N 0.238 120.029 119.950 -0.265 0.000 2.091 54 F HA -0.309 4.218 4.527 -0.000 0.000 0.299 54 F C 2.666 178.345 175.800 -0.201 0.000 1.103 54 F CA 1.851 59.735 58.000 -0.194 0.000 1.228 54 F CB -0.371 38.554 39.000 -0.125 0.000 0.984 54 F HN 0.152 nan 8.300 nan 0.000 0.477 55 H N -0.184 118.995 119.070 0.182 0.000 2.428 55 H HA -0.012 4.537 4.556 -0.012 0.000 0.296 55 H C 2.390 177.689 175.328 -0.048 0.000 1.062 55 H CA 1.644 57.751 56.048 0.098 0.000 1.350 55 H CB -0.279 29.556 29.762 0.121 0.000 1.403 55 H HN 0.339 nan 8.280 nan 0.000 0.533 56 L N 0.215 121.439 121.223 0.001 0.000 2.141 56 L HA -0.164 4.171 4.340 -0.008 0.000 0.209 56 L C 2.482 179.348 176.870 -0.007 0.000 1.094 56 L CA 0.734 55.554 54.840 -0.033 0.000 0.763 56 L CB -0.381 41.636 42.059 -0.071 0.000 0.908 56 L HN 0.273 nan 8.230 nan 0.000 0.437 57 H N 0.813 119.848 119.070 -0.059 0.000 2.457 57 H HA -0.113 4.434 4.556 -0.016 0.000 0.297 57 H C 1.801 177.069 175.328 -0.101 0.000 1.092 57 H CA 0.946 56.945 56.048 -0.082 0.000 1.309 57 H CB -0.146 29.537 29.762 -0.132 0.000 1.382 57 H HN 0.337 nan 8.280 nan 0.000 0.535 58 K N 0.456 120.848 120.400 -0.013 0.000 2.525 58 K HA 0.112 4.427 4.320 -0.008 0.000 0.192 58 K C 0.375 176.967 176.600 -0.014 0.000 1.029 58 K CA 0.303 56.562 56.287 -0.047 0.000 1.029 58 K CB 0.537 32.986 32.500 -0.085 0.000 0.814 58 K HN 0.160 nan 8.250 nan 0.000 0.503 59 L N -0.228 120.997 121.223 0.003 0.000 2.279 59 L HA 0.364 4.699 4.340 -0.008 0.000 0.262 59 L C -0.066 176.802 176.870 -0.003 0.000 1.019 59 L CA -0.946 53.890 54.840 -0.007 0.000 0.823 59 L CB 1.530 43.581 42.059 -0.013 0.000 1.358 59 L HN -0.027 nan 8.230 nan 0.000 0.432 60 N N 0.453 119.140 118.700 -0.021 0.000 2.785 60 N HA 0.143 4.878 4.740 -0.008 0.000 0.224 60 N C -1.345 174.140 175.510 -0.042 0.000 1.448 60 N CA 0.040 53.078 53.050 -0.021 0.000 0.748 60 N CB 1.086 39.562 38.487 -0.019 0.000 1.385 60 N HN 0.847 nan 8.380 nan 0.000 0.538 61 T N -2.373 112.148 114.554 -0.055 0.000 2.888 61 T HA 0.299 4.644 4.350 -0.008 0.000 0.288 61 T C 2.090 176.753 174.700 -0.062 0.000 1.063 61 T CA -0.502 61.552 62.100 -0.078 0.000 1.010 61 T CB 1.055 69.840 68.868 -0.138 0.000 1.214 61 T HN 0.324 nan 8.240 nan 0.000 0.533 62 C N -0.026 119.232 119.300 -0.069 0.000 2.413 62 C HA -0.033 4.422 4.460 -0.008 0.000 0.276 62 C C 2.606 177.608 174.990 0.019 0.000 1.248 62 C CA 1.354 60.340 59.018 -0.054 0.000 1.742 62 C CB -2.258 25.454 27.740 -0.046 0.000 2.017 62 C HN 0.940 nan 8.230 nan 0.000 0.481 63 T N 1.917 116.460 114.554 -0.019 0.000 2.821 63 T HA -0.128 4.217 4.350 -0.008 0.000 0.267 63 T C 2.167 176.966 174.700 0.166 0.000 1.046 63 T CA 2.110 64.252 62.100 0.071 0.000 1.139 63 T CB -0.477 68.289 68.868 -0.169 0.000 0.871 63 T HN 0.868 nan 8.240 nan 0.000 0.454 64 S N 1.408 117.127 115.700 0.032 0.000 2.371 64 S HA -0.039 4.426 4.470 -0.008 0.000 0.224 64 S C 2.038 176.695 174.600 0.094 0.000 1.029 64 S CA 0.585 58.816 58.200 0.053 0.000 0.978 64 S CB -0.195 62.998 63.200 -0.012 0.000 0.833 64 S HN 0.136 nan 8.310 nan 0.000 0.466 65 K N 0.289 120.732 120.400 0.071 0.000 2.148 65 K HA 0.010 4.325 4.320 -0.008 0.000 0.204 65 K C 1.854 178.509 176.600 0.092 0.000 1.050 65 K CA 1.130 57.457 56.287 0.068 0.000 0.942 65 K CB -0.785 31.727 32.500 0.020 0.000 0.724 65 K HN 0.630 nan 8.250 nan 0.000 0.446 66 Y N 0.467 120.768 120.300 0.002 0.000 2.114 66 Y HA -0.264 4.279 4.550 -0.011 0.000 0.284 66 Y C 2.078 177.916 175.900 -0.104 0.000 1.143 66 Y CA 1.569 59.659 58.100 -0.017 0.000 1.135 66 Y CB -0.597 37.881 38.460 0.031 0.000 0.980 66 Y HN -0.003 nan 8.280 nan 0.000 0.499 67 Y N 0.553 120.797 120.300 -0.094 0.000 2.274 67 Y HA -0.224 4.321 4.550 -0.008 0.000 0.290 67 Y C 2.628 178.403 175.900 -0.208 0.000 1.145 67 Y CA 1.850 59.802 58.100 -0.247 0.000 1.203 67 Y CB -0.432 37.934 38.460 -0.156 0.000 0.984 67 Y HN 0.274 nan 8.280 nan 0.000 0.533 68 E N -0.597 119.602 120.200 -0.002 0.000 2.038 68 E HA -0.255 4.090 4.350 -0.008 0.000 0.195 68 E C 2.510 179.064 176.600 -0.077 0.000 1.000 68 E CA 1.443 57.795 56.400 -0.079 0.000 0.803 68 E CB -0.253 29.468 29.700 0.035 0.000 0.750 68 E HN 0.278 nan 8.360 nan 0.000 0.448 69 S N -0.030 115.665 115.700 -0.007 0.000 2.370 69 S HA -0.154 4.311 4.470 -0.008 0.000 0.226 69 S C 1.986 176.549 174.600 -0.062 0.000 1.033 69 S CA 1.108 59.326 58.200 0.031 0.000 1.011 69 S CB -0.282 62.889 63.200 -0.049 0.000 0.852 69 S HN 0.251 nan 8.310 nan 0.000 0.457 70 L N 0.551 121.615 121.223 -0.265 0.000 2.042 70 L HA -0.172 4.163 4.340 -0.008 0.000 0.210 70 L C 2.773 179.628 176.870 -0.024 0.000 1.076 70 L CA 1.290 56.000 54.840 -0.216 0.000 0.749 70 L CB -0.973 40.791 42.059 -0.491 0.000 0.893 70 L HN 0.455 nan 8.230 nan 0.000 0.432 71 C N -1.256 118.047 119.300 0.005 0.000 2.432 71 C HA -0.180 4.275 4.460 -0.008 0.000 0.277 71 C C 2.717 177.674 174.990 -0.055 0.000 1.249 71 C CA 0.126 59.160 59.018 0.027 0.000 1.725 71 C CB -0.897 26.859 27.740 0.028 0.000 2.028 71 C HN 0.426 nan 8.230 nan 0.000 0.477 72 Y N 1.477 121.787 120.300 0.017 0.000 2.207 72 Y HA -0.193 4.351 4.550 -0.010 0.000 0.287 72 Y C 2.517 178.390 175.900 -0.046 0.000 1.156 72 Y CA 1.704 59.800 58.100 -0.007 0.000 1.182 72 Y CB -0.708 37.759 38.460 0.011 0.000 0.979 72 Y HN 0.379 nan 8.280 nan 0.000 0.521 73 K N 0.236 120.719 120.400 0.139 0.000 2.057 73 K HA -0.165 4.150 4.320 -0.008 0.000 0.206 73 K C 2.035 178.655 176.600 0.035 0.000 1.050 73 K CA 1.164 57.538 56.287 0.146 0.000 0.935 73 K CB 0.056 32.637 32.500 0.136 0.000 0.715 73 K HN -0.013 nan 8.250 nan 0.000 0.439 74 K N 1.092 121.417 120.400 -0.125 0.000 2.103 74 K HA -0.152 4.163 4.320 -0.008 0.000 0.207 74 K C 1.598 178.111 176.600 -0.146 0.000 1.048 74 K CA 1.500 57.614 56.287 -0.288 0.000 0.930 74 K CB -0.055 31.872 32.500 -0.955 0.000 0.716 74 K HN 0.229 nan 8.250 nan 0.000 0.444 75 K N 0.530 120.882 120.400 -0.080 0.000 2.417 75 K HA 0.078 4.393 4.320 -0.008 0.000 0.196 75 K C 0.025 176.558 176.600 -0.111 0.000 1.023 75 K CA -0.035 56.238 56.287 -0.024 0.000 1.122 75 K CB 0.244 32.785 32.500 0.067 0.000 0.850 75 K HN 0.051 nan 8.250 nan 0.000 0.521 76 K N 0.728 120.993 120.400 -0.225 0.000 3.193 76 K HA -0.191 4.124 4.320 -0.008 0.000 0.294 76 K C -0.403 175.672 176.600 -0.876 0.000 1.185 76 K CA 0.916 56.783 56.287 -0.701 0.000 0.866 76 K CB -1.088 31.155 32.500 -0.428 0.000 1.227 76 K HN 0.193 nan 8.250 nan 0.000 0.467 77 D N 0.339 120.499 120.400 -0.400 0.000 2.558 77 D HA 0.055 4.690 4.640 -0.008 0.000 0.221 77 D C 0.616 176.784 176.300 -0.219 0.000 1.143 77 D CA -0.114 53.720 54.000 -0.277 0.000 1.010 77 D CB 0.052 40.779 40.800 -0.121 0.000 1.068 77 D HN 0.120 nan 8.370 nan 0.000 0.511 78 Y N 1.625 121.919 120.300 -0.011 0.000 2.293 78 Y HA -0.128 4.417 4.550 -0.009 0.000 0.291 78 Y C 2.678 178.544 175.900 -0.057 0.000 1.137 78 Y CA 1.313 59.406 58.100 -0.012 0.000 1.202 78 Y CB -0.869 37.601 38.460 0.018 0.000 0.990 78 Y HN 0.368 nan 8.280 nan 0.000 0.537 79 K N 1.044 121.465 120.400 0.034 0.000 2.097 79 K HA -0.136 4.179 4.320 -0.008 0.000 0.205 79 K C 1.921 178.446 176.600 -0.125 0.000 1.050 79 K CA 1.733 57.998 56.287 -0.035 0.000 0.938 79 K CB -0.685 31.788 32.500 -0.046 0.000 0.718 79 K HN 0.431 nan 8.250 nan 0.000 0.442 80 K N -0.409 119.831 120.400 -0.266 0.000 2.076 80 K HA 0.133 4.448 4.320 -0.008 0.000 0.204 80 K C 2.693 179.129 176.600 -0.272 0.000 1.051 80 K CA 0.800 56.790 56.287 -0.495 0.000 0.949 80 K CB -0.203 31.550 32.500 -1.245 0.000 0.726 80 K HN 0.347 nan 8.250 nan 0.000 0.443 81 A N 2.012 124.782 122.820 -0.085 0.000 1.873 81 A HA -0.219 4.096 4.320 -0.008 0.000 0.218 81 A C 2.147 179.763 177.584 0.054 0.000 1.193 81 A CA 1.588 53.703 52.037 0.131 0.000 0.629 81 A CB -0.789 18.323 19.000 0.186 0.000 0.826 81 A HN 0.184 nan 8.150 nan 0.000 0.447 82 I N -0.185 120.391 120.570 0.011 0.000 2.127 82 I HA -0.288 3.877 4.170 -0.008 0.000 0.241 82 I C 3.124 179.214 176.117 -0.045 0.000 1.075 82 I CA 1.954 63.234 61.300 -0.032 0.000 1.334 82 I CB -0.596 37.371 38.000 -0.056 0.000 1.040 82 I HN 0.465 nan 8.210 nan 0.000 0.405 83 K N 0.436 120.802 120.400 -0.056 0.000 2.113 83 K HA -0.205 4.110 4.320 -0.008 0.000 0.208 83 K C 2.110 178.695 176.600 -0.024 0.000 1.047 83 K CA 2.229 58.484 56.287 -0.054 0.000 0.928 83 K CB -1.351 31.105 32.500 -0.074 0.000 0.716 83 K HN 0.317 nan 8.250 nan 0.000 0.446 84 S N 0.487 116.197 115.700 0.017 0.000 2.368 84 S HA 0.001 4.466 4.470 -0.008 0.000 0.225 84 S C 2.038 176.639 174.600 0.002 0.000 1.030 84 S CA 1.275 59.507 58.200 0.055 0.000 0.999 84 S CB -0.239 63.055 63.200 0.157 0.000 0.844 84 S HN 0.461 nan 8.310 nan 0.000 0.459 85 L N 1.126 122.343 121.223 -0.010 0.000 2.056 85 L HA -0.094 4.241 4.340 -0.008 0.000 0.207 85 L C 2.487 179.292 176.870 -0.108 0.000 1.078 85 L CA 1.206 56.017 54.840 -0.048 0.000 0.749 85 L CB -0.521 41.535 42.059 -0.006 0.000 0.901 85 L HN 0.346 nan 8.230 nan 0.000 0.433 86 E N -0.387 119.764 120.200 -0.081 0.000 2.160 86 E HA -0.190 4.155 4.350 -0.008 0.000 0.195 86 E C 2.260 178.809 176.600 -0.085 0.000 0.991 86 E CA 1.307 57.657 56.400 -0.082 0.000 0.810 86 E CB -0.032 29.628 29.700 -0.065 0.000 0.742 86 E HN 0.355 nan 8.360 nan 0.000 0.466 87 S N 0.833 116.488 115.700 -0.076 0.000 2.374 87 S HA -0.195 4.270 4.470 -0.008 0.000 0.227 87 S C 1.981 176.518 174.600 -0.104 0.000 1.037 87 S CA 1.048 59.205 58.200 -0.071 0.000 1.024 87 S CB -0.219 62.951 63.200 -0.049 0.000 0.861 87 S HN 0.238 nan 8.310 nan 0.000 0.456 88 I N 1.067 121.537 120.570 -0.168 0.000 2.133 88 I HA -0.143 4.022 4.170 -0.008 0.000 0.238 88 I C 2.137 178.121 176.117 -0.223 0.000 1.074 88 I CA 1.131 62.277 61.300 -0.256 0.000 1.342 88 I CB -0.523 37.164 38.000 -0.521 0.000 1.053 88 I HN 0.205 nan 8.210 nan 0.000 0.404 89 L N 0.563 121.652 121.223 -0.224 0.000 2.127 89 L HA -0.201 4.134 4.340 -0.008 0.000 0.211 89 L C 2.157 178.991 176.870 -0.060 0.000 1.089 89 L CA 1.475 56.247 54.840 -0.114 0.000 0.757 89 L CB -0.551 41.469 42.059 -0.065 0.000 0.899 89 L HN 0.338 nan 8.230 nan 0.000 0.434 90 E N -0.182 119.979 120.200 -0.065 0.000 2.502 90 E HA 0.028 4.373 4.350 -0.008 0.000 0.194 90 E C 1.099 177.674 176.600 -0.042 0.000 1.062 90 E CA 0.413 56.788 56.400 -0.042 0.000 0.867 90 E CB 0.088 29.764 29.700 -0.040 0.000 0.888 90 E HN 0.526 nan 8.360 nan 0.000 0.510 91 G N 1.232 109.998 108.800 -0.056 0.000 2.295 91 G HA2 -0.350 3.605 3.960 -0.008 0.000 0.287 91 G HA3 -0.350 3.605 3.960 -0.008 0.000 0.287 91 G C 0.497 175.372 174.900 -0.042 0.000 1.055 91 G CA 0.681 45.753 45.100 -0.047 0.000 0.922 91 G HN 0.389 nan 8.290 nan 0.000 0.503 92 K N -1.284 119.087 120.400 -0.048 0.000 2.699 92 K HA 0.738 5.053 4.320 -0.008 0.000 0.210 92 K C 0.674 177.249 176.600 -0.041 0.000 1.076 92 K CA 0.746 57.010 56.287 -0.040 0.000 1.109 92 K CB 0.286 32.764 32.500 -0.036 0.000 0.862 92 K HN 1.992 nan 8.250 nan 0.000 0.470 93 V N -2.332 117.554 119.914 -0.047 0.000 3.001 93 V HA 0.717 4.832 4.120 -0.008 0.000 0.314 93 V C -0.813 175.255 176.094 -0.042 0.000 1.099 93 V CA -1.230 61.042 62.300 -0.047 0.000 0.989 93 V CB 2.012 33.799 31.823 -0.060 0.000 1.040 93 V HN 0.306 nan 8.190 nan 0.000 0.434 94 E N 1.193 121.368 120.200 -0.042 0.000 2.314 94 E HA 0.499 4.844 4.350 -0.008 0.000 0.262 94 E C 0.434 177.007 176.600 -0.044 0.000 1.093 94 E CA -0.508 55.869 56.400 -0.039 0.000 0.908 94 E CB 0.594 30.272 29.700 -0.038 0.000 1.091 94 E HN 1.059 nan 8.360 nan 0.000 0.425 95 R N 1.529 122.009 120.500 -0.033 0.000 2.489 95 R HA 0.065 4.400 4.340 -0.008 0.000 0.287 95 R C -0.168 176.104 176.300 -0.048 0.000 1.053 95 R CA -0.157 55.926 56.100 -0.028 0.000 1.036 95 R CB -0.858 29.437 30.300 -0.009 0.000 0.966 95 R HN 0.478 nan 8.270 nan 0.000 0.432 96 D N 2.744 123.101 120.400 -0.072 0.000 2.419 96 D HA 0.166 4.801 4.640 -0.008 0.000 0.236 96 D C -1.894 174.392 176.300 -0.024 0.000 1.165 96 D CA 0.055 53.980 54.000 -0.124 0.000 0.882 96 D CB 0.542 41.176 40.800 -0.277 0.000 1.201 96 D HN 0.494 nan 8.370 nan 0.000 0.443 97 P HA 0.079 nan 4.420 nan 0.000 0.271 97 P C -0.879 176.452 177.300 0.052 0.000 1.218 97 P CA -0.220 62.877 63.100 -0.005 0.000 0.780 97 P CB 0.451 32.117 31.700 -0.057 0.000 0.901 98 D N 1.154 121.565 120.400 0.019 0.000 2.412 98 D HA 0.127 4.762 4.640 -0.008 0.000 0.257 98 D C 0.422 176.716 176.300 -0.009 0.000 1.217 98 D CA 0.422 54.436 54.000 0.024 0.000 0.897 98 D CB 0.315 41.121 40.800 0.010 0.000 1.132 98 D HN 0.130 nan 8.370 nan 0.000 0.493 99 V N -0.244 119.675 119.914 0.009 0.000 3.158 99 V HA 0.421 4.536 4.120 -0.008 0.000 0.311 99 V C -0.075 176.048 176.094 0.048 0.000 1.181 99 V CA -1.282 61.003 62.300 -0.025 0.000 1.054 99 V CB 1.863 33.652 31.823 -0.056 0.000 1.085 99 V HN 0.268 nan 8.190 nan 0.000 0.446 100 D N 0.811 121.308 120.400 0.162 0.000 2.629 100 D HA 0.221 4.856 4.640 -0.008 0.000 0.228 100 D C 1.268 177.579 176.300 0.018 0.000 1.127 100 D CA 1.163 55.229 54.000 0.110 0.000 0.855 100 D CB 1.523 42.406 40.800 0.139 0.000 1.180 100 D HN 1.010 nan 8.370 nan 0.000 0.484 101 A N 4.459 127.278 122.820 -0.001 0.000 1.978 101 A HA -0.214 4.101 4.320 -0.008 0.000 0.220 101 A C 2.096 179.645 177.584 -0.059 0.000 1.170 101 A CA 1.433 53.452 52.037 -0.030 0.000 0.636 101 A CB -0.265 18.727 19.000 -0.014 0.000 0.810 101 A HN 0.728 nan 8.150 nan 0.000 0.448 102 R N -0.771 119.702 120.500 -0.046 0.000 2.148 102 R HA -0.006 4.329 4.340 -0.008 0.000 0.227 102 R C 1.613 177.852 176.300 -0.102 0.000 1.103 102 R CA 1.085 57.151 56.100 -0.056 0.000 0.983 102 R CB -0.185 30.095 30.300 -0.034 0.000 0.874 102 R HN 0.439 nan 8.270 nan 0.000 0.451 103 I N 0.294 120.785 120.570 -0.132 0.000 2.480 103 I HA -0.119 4.045 4.170 -0.008 0.000 0.251 103 I C 2.218 177.952 176.117 -0.637 0.000 1.124 103 I CA 1.126 62.270 61.300 -0.260 0.000 1.444 103 I CB -0.946 37.009 38.000 -0.076 0.000 1.098 103 I HN 0.089 nan 8.210 nan 0.000 0.428 104 Q N 1.381 120.875 119.800 -0.510 0.000 2.096 104 Q HA -0.217 4.118 4.340 -0.008 0.000 0.204 104 Q C 2.038 177.820 176.000 -0.363 0.000 0.982 104 Q CA 1.710 57.184 55.803 -0.547 0.000 0.850 104 Q CB -0.096 28.534 28.738 -0.179 0.000 0.901 104 Q HN 0.448 nan 8.270 nan 0.000 0.422 105 E N -0.716 119.356 120.200 -0.213 0.000 2.267 105 E HA -0.185 4.160 4.350 -0.008 0.000 0.197 105 E C 1.349 177.908 176.600 -0.069 0.000 0.998 105 E CA 1.141 57.481 56.400 -0.099 0.000 0.830 105 E CB -0.088 29.572 29.700 -0.066 0.000 0.751 105 E HN 0.526 nan 8.360 nan 0.000 0.491 106 M N 0.195 119.713 119.600 -0.136 0.000 2.561 106 M HA 0.090 4.565 4.480 -0.008 0.000 0.238 106 M C -0.169 176.286 176.300 0.258 0.000 1.131 106 M CA 0.203 55.517 55.300 0.023 0.000 1.046 106 M CB 0.256 32.857 32.600 0.001 0.000 1.532 106 M HN -0.116 nan 8.290 nan 0.000 0.497 107 F N 0.180 120.158 119.950 0.046 0.000 2.408 107 F HA 0.413 4.936 4.527 -0.006 0.000 0.325 107 F C 0.364 176.176 175.800 0.020 0.000 1.082 107 F CA -2.000 56.032 58.000 0.054 0.000 1.032 107 F CB 0.678 39.701 39.000 0.038 0.000 1.259 107 F HN -0.412 nan 8.300 nan 0.000 0.503 108 V N 2.003 122.044 119.914 0.213 0.000 2.407 108 V HA 0.166 4.281 4.120 -0.008 0.000 0.278 108 V C -0.544 175.597 176.094 0.079 0.000 1.037 108 V CA -0.614 61.716 62.300 0.051 0.000 0.900 108 V CB 1.387 33.210 31.823 -0.000 0.000 0.983 108 V HN 0.558 nan 8.190 nan 0.000 0.459 109 D N 7.111 127.541 120.400 0.049 0.000 2.280 109 D HA 0.343 4.978 4.640 -0.008 0.000 0.243 109 D C -1.786 174.609 176.300 0.160 0.000 1.129 109 D CA -2.164 51.885 54.000 0.081 0.000 0.848 109 D CB 2.200 43.029 40.800 0.048 0.000 1.107 109 D HN 0.219 nan 8.370 nan 0.000 0.471 110 P HA 0.078 nan 4.420 nan 0.000 0.231 110 P C 1.017 178.479 177.300 0.269 0.000 1.158 110 P CA 0.443 63.697 63.100 0.258 0.000 0.763 110 P CB 0.326 32.085 31.700 0.097 0.000 0.805 111 G N -0.822 108.075 108.800 0.161 0.000 2.880 111 G HA2 -0.061 3.894 3.960 -0.008 0.000 0.209 111 G HA3 -0.061 3.894 3.960 -0.008 0.000 0.209 111 G C 0.272 175.224 174.900 0.087 0.000 1.157 111 G CA -0.018 45.149 45.100 0.113 0.000 0.779 111 G HN 0.150 nan 8.290 nan 0.000 0.539 112 D N 1.013 121.447 120.400 0.057 0.000 2.896 112 D HA 0.158 4.793 4.640 -0.008 0.000 0.240 112 D C 1.089 177.250 176.300 -0.232 0.000 1.193 112 D CA -0.048 53.934 54.000 -0.030 0.000 0.983 112 D CB 0.532 41.315 40.800 -0.029 0.000 1.074 112 D HN 0.379 nan 8.370 nan 0.000 0.496 113 E N 0.158 120.329 120.200 -0.049 0.000 2.347 113 E HA -0.141 4.203 4.350 -0.008 0.000 0.196 113 E C 1.159 177.716 176.600 -0.072 0.000 1.008 113 E CA 0.567 56.997 56.400 0.049 0.000 0.852 113 E CB 0.298 30.122 29.700 0.208 0.000 0.783 113 E HN 0.389 nan 8.360 nan 0.000 0.505 114 E N 0.538 120.646 120.200 -0.154 0.000 2.070 114 E HA -0.217 4.128 4.350 -0.008 0.000 0.197 114 E C 1.565 177.985 176.600 -0.301 0.000 1.004 114 E CA 1.311 57.569 56.400 -0.238 0.000 0.805 114 E CB -0.442 29.022 29.700 -0.393 0.000 0.744 114 E HN 0.252 nan 8.360 nan 0.000 0.451 115 F N -0.044 119.732 119.950 -0.290 0.000 2.161 115 F HA -0.134 4.388 4.527 -0.007 0.000 0.300 115 F C 1.893 177.624 175.800 -0.115 0.000 1.089 115 F CA 0.973 58.810 58.000 -0.271 0.000 1.282 115 F CB -0.446 38.270 39.000 -0.474 0.000 1.010 115 F HN -0.027 nan 8.300 nan 0.000 0.485 116 F N 0.198 120.275 119.950 0.212 0.000 2.113 116 F HA -0.102 4.421 4.527 -0.007 0.000 0.297 116 F C 2.357 178.189 175.800 0.053 0.000 1.103 116 F CA 0.777 58.867 58.000 0.150 0.000 1.248 116 F CB -1.297 37.758 39.000 0.092 0.000 0.999 116 F HN -0.081 nan 8.300 nan 0.000 0.475 117 E N 0.046 120.363 120.200 0.194 0.000 2.110 117 E HA -0.172 4.173 4.350 -0.008 0.000 0.193 117 E C 2.432 179.088 176.600 0.093 0.000 0.988 117 E CA 1.300 57.762 56.400 0.103 0.000 0.804 117 E CB -0.770 29.014 29.700 0.140 0.000 0.745 117 E HN 0.333 nan 8.360 nan 0.000 0.458 118 S N 0.775 116.548 115.700 0.121 0.000 2.356 118 S HA -0.102 4.363 4.470 -0.008 0.000 0.223 118 S C 1.926 176.639 174.600 0.188 0.000 1.032 118 S CA 0.669 58.984 58.200 0.191 0.000 1.005 118 S CB -0.141 63.123 63.200 0.107 0.000 0.867 118 S HN 0.206 nan 8.310 nan 0.000 0.449 119 L N 1.022 122.344 121.223 0.166 0.000 2.056 119 L HA 0.030 4.365 4.340 -0.008 0.000 0.207 119 L C 2.326 179.217 176.870 0.035 0.000 1.078 119 L CA 1.484 56.406 54.840 0.137 0.000 0.749 119 L CB -0.860 41.315 42.059 0.192 0.000 0.901 119 L HN 0.434 nan 8.230 nan 0.000 0.433 120 L N -0.497 120.702 121.223 -0.040 0.000 2.127 120 L HA -0.174 4.160 4.340 -0.008 0.000 0.211 120 L C 2.502 179.226 176.870 -0.243 0.000 1.089 120 L CA 1.227 55.921 54.840 -0.242 0.000 0.757 120 L CB -0.790 40.917 42.059 -0.587 0.000 0.899 120 L HN 0.356 nan 8.230 nan 0.000 0.434 121 G N -0.661 108.007 108.800 -0.221 0.000 2.404 121 G HA2 -0.245 3.710 3.960 -0.008 0.000 0.215 121 G HA3 -0.245 3.710 3.960 -0.008 0.000 0.215 121 G C 1.105 175.798 174.900 -0.345 0.000 1.174 121 G CA 0.740 45.489 45.100 -0.585 0.000 0.780 121 G HN 0.287 nan 8.290 nan 0.000 0.537 122 D N 0.688 121.089 120.400 0.001 0.000 2.104 122 D HA -0.093 4.542 4.640 -0.008 0.000 0.194 122 D C 2.666 178.928 176.300 -0.063 0.000 0.994 122 D CA 0.608 54.657 54.000 0.083 0.000 0.830 122 D CB -0.377 40.495 40.800 0.120 0.000 0.959 122 D HN 0.308 nan 8.370 nan 0.000 0.452 123 L N 0.211 121.384 121.223 -0.083 0.000 2.017 123 L HA -0.192 4.143 4.340 -0.008 0.000 0.208 123 L C 2.768 179.566 176.870 -0.120 0.000 1.073 123 L CA 0.945 55.708 54.840 -0.129 0.000 0.745 123 L CB -0.603 41.431 42.059 -0.041 0.000 0.894 123 L HN 0.121 nan 8.230 nan 0.000 0.432 124 C N -0.580 118.678 119.300 -0.070 0.000 2.413 124 C HA -0.194 4.261 4.460 -0.008 0.000 0.276 124 C C 2.993 178.016 174.990 0.054 0.000 1.236 124 C CA 1.543 60.570 59.018 0.015 0.000 1.735 124 C CB -1.010 26.754 27.740 0.040 0.000 2.031 124 C HN 0.548 nan 8.230 nan 0.000 0.474 125 T N 1.444 115.986 114.554 -0.020 0.000 2.652 125 T HA -0.149 4.196 4.350 -0.008 0.000 0.267 125 T C 1.679 176.347 174.700 -0.053 0.000 1.039 125 T CA 1.405 63.504 62.100 -0.001 0.000 1.153 125 T CB -0.398 68.499 68.868 0.049 0.000 0.863 125 T HN 0.455 nan 8.240 nan 0.000 0.428 126 L N 0.756 121.874 121.223 -0.175 0.000 2.191 126 L HA -0.040 4.295 4.340 -0.008 0.000 0.212 126 L C 2.556 179.264 176.870 -0.269 0.000 1.103 126 L CA 0.826 55.466 54.840 -0.334 0.000 0.769 126 L CB -0.303 41.282 42.059 -0.789 0.000 0.908 126 L HN 0.223 nan 8.230 nan 0.000 0.438 127 S N -1.029 114.588 115.700 -0.138 0.000 2.575 127 S HA 0.176 4.641 4.470 -0.008 0.000 0.215 127 S C 1.314 176.006 174.600 0.152 0.000 0.966 127 S CA 0.608 58.866 58.200 0.096 0.000 0.911 127 S CB 0.099 63.412 63.200 0.188 0.000 0.780 127 S HN 0.625 nan 8.310 nan 0.000 0.514 128 G N 0.462 109.288 108.800 0.043 0.000 2.159 128 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.227 128 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.227 128 G C -0.132 174.617 174.900 -0.252 0.000 0.986 128 G CA -0.004 45.029 45.100 -0.113 0.000 0.651 128 G HN 0.562 nan 8.290 nan 0.000 0.523 129 Y N 0.196 120.482 120.300 -0.024 0.000 2.902 129 Y HA 0.552 5.098 4.550 -0.007 0.000 0.353 129 Y C 1.635 177.515 175.900 -0.034 0.000 1.116 129 Y CA -0.769 57.317 58.100 -0.023 0.000 1.222 129 Y CB 0.846 39.296 38.460 -0.017 0.000 1.302 129 Y HN 0.091 nan 8.280 nan 0.000 0.590 130 R N 1.671 122.204 120.500 0.054 0.000 2.073 130 R HA -0.177 4.158 4.340 -0.008 0.000 0.234 130 R C 2.139 178.454 176.300 0.025 0.000 1.134 130 R CA 2.176 58.297 56.100 0.036 0.000 0.952 130 R CB -0.478 29.835 30.300 0.020 0.000 0.850 130 R HN 0.693 nan 8.270 nan 0.000 0.433 131 E N 1.012 121.225 120.200 0.021 0.000 2.051 131 E HA -0.217 4.128 4.350 -0.008 0.000 0.192 131 E C 1.886 178.465 176.600 -0.034 0.000 0.991 131 E CA 1.590 57.990 56.400 -0.000 0.000 0.799 131 E CB -0.826 28.875 29.700 0.002 0.000 0.748 131 E HN 0.722 nan 8.360 nan 0.000 0.449 132 E N -0.128 120.063 120.200 -0.015 0.000 2.110 132 E HA -0.092 4.253 4.350 -0.008 0.000 0.193 132 E C 2.451 178.941 176.600 -0.184 0.000 0.988 132 E CA 1.017 57.356 56.400 -0.101 0.000 0.804 132 E CB -0.520 29.167 29.700 -0.022 0.000 0.745 132 E HN 0.470 nan 8.360 nan 0.000 0.458 133 G N 1.407 110.154 108.800 -0.089 0.000 2.446 133 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.217 133 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.217 133 G C 1.597 176.253 174.900 -0.405 0.000 1.168 133 G CA 0.997 45.960 45.100 -0.229 0.000 0.771 133 G HN 0.268 nan 8.290 nan 0.000 0.551 134 I N 1.426 121.912 120.570 -0.140 0.000 2.194 134 I HA -0.151 4.014 4.170 -0.008 0.000 0.246 134 I C 3.055 179.152 176.117 -0.034 0.000 1.093 134 I CA 1.140 62.457 61.300 0.028 0.000 1.355 134 I CB -0.372 37.655 38.000 0.045 0.000 1.046 134 I HN 0.251 nan 8.210 nan 0.000 0.413 135 G N -0.200 108.513 108.800 -0.146 0.000 2.440 135 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.218 135 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.218 135 G C 1.512 176.290 174.900 -0.204 0.000 1.154 135 G CA 0.781 45.765 45.100 -0.194 0.000 0.767 135 G HN 0.388 nan 8.290 nan 0.000 0.552 136 H N -0.752 118.250 119.070 -0.113 0.000 2.363 136 H HA -0.012 4.540 4.556 -0.007 0.000 0.301 136 H C 2.442 177.760 175.328 -0.017 0.000 1.074 136 H CA 1.172 57.160 56.048 -0.099 0.000 1.354 136 H CB -0.371 29.285 29.762 -0.175 0.000 1.397 136 H HN 0.367 nan 8.280 nan 0.000 0.516 137 Y N 0.756 121.115 120.300 0.098 0.000 2.165 137 Y HA -0.168 4.377 4.550 -0.008 0.000 0.286 137 Y C 2.850 178.779 175.900 0.048 0.000 1.155 137 Y CA 0.456 58.579 58.100 0.038 0.000 1.164 137 Y CB -1.009 37.440 38.460 -0.020 0.000 0.978 137 Y HN -0.081 nan 8.280 nan 0.000 0.513 138 V N 0.032 120.061 119.914 0.192 0.000 2.295 138 V HA -0.310 3.804 4.120 -0.008 0.000 0.246 138 V C 2.522 178.706 176.094 0.150 0.000 1.049 138 V CA 2.263 64.651 62.300 0.147 0.000 1.024 138 V CB -0.571 31.296 31.823 0.074 0.000 0.648 138 V HN 0.268 nan 8.190 nan 0.000 0.447 139 R N -0.299 120.266 120.500 0.108 0.000 2.115 139 R HA -0.137 4.198 4.340 -0.008 0.000 0.230 139 R C 2.593 178.947 176.300 0.090 0.000 1.111 139 R CA 1.569 57.722 56.100 0.088 0.000 0.976 139 R CB -0.353 29.997 30.300 0.083 0.000 0.870 139 R HN 0.495 nan 8.270 nan 0.000 0.445 140 S N -0.341 115.431 115.700 0.120 0.000 2.355 140 S HA -0.169 4.296 4.470 -0.008 0.000 0.222 140 S C 1.668 176.301 174.600 0.055 0.000 1.031 140 S CA 1.119 59.363 58.200 0.074 0.000 0.993 140 S CB -0.414 62.844 63.200 0.098 0.000 0.859 140 S HN 0.470 nan 8.310 nan 0.000 0.453 141 F N 2.452 122.386 119.950 -0.027 0.000 2.216 141 F HA 0.105 4.626 4.527 -0.009 0.000 0.300 141 F C 2.129 177.917 175.800 -0.020 0.000 1.085 141 F CA 1.231 59.201 58.000 -0.051 0.000 1.326 141 F CB -0.927 38.039 39.000 -0.056 0.000 1.027 141 F HN 0.296 nan 8.300 nan 0.000 0.497 142 G N -0.180 108.588 108.800 -0.054 0.000 2.462 142 G HA2 -0.322 3.633 3.960 -0.008 0.000 0.220 142 G HA3 -0.322 3.633 3.960 -0.008 0.000 0.220 142 G C 1.706 176.508 174.900 -0.164 0.000 1.121 142 G CA 1.038 46.068 45.100 -0.118 0.000 0.758 142 G HN 0.437 nan 8.290 nan 0.000 0.559 143 K N -1.134 119.183 120.400 -0.139 0.000 2.244 143 K HA 0.241 4.556 4.320 -0.008 0.000 0.200 143 K C 0.438 176.946 176.600 -0.153 0.000 1.052 143 K CA 0.746 56.963 56.287 -0.117 0.000 0.980 143 K CB 0.329 32.785 32.500 -0.072 0.000 0.838 143 K HN 0.201 nan 8.250 nan 0.000 0.481 144 S N -0.989 114.595 115.700 -0.194 0.000 2.558 144 S HA 0.223 4.688 4.470 -0.008 0.000 0.277 144 S C -1.819 172.723 174.600 -0.097 0.000 1.143 144 S CA -0.935 57.179 58.200 -0.143 0.000 0.865 144 S CB 0.297 63.426 63.200 -0.118 0.000 1.102 144 S HN 0.185 nan 8.310 nan 0.000 0.454 145 F N 5.073 124.948 119.950 -0.124 0.000 2.541 145 F HA 0.574 5.096 4.527 -0.009 0.000 0.378 145 F C -0.776 175.019 175.800 -0.009 0.000 1.068 145 F CA 0.375 58.392 58.000 0.027 0.000 1.199 145 F CB -0.009 39.030 39.000 0.065 0.000 1.091 145 F HN 0.490 nan 8.300 nan 0.000 0.555 146 L N 7.304 128.260 121.223 -0.445 0.000 2.371 146 L HA 0.312 4.647 4.340 -0.008 0.000 0.262 146 L C 0.414 176.924 176.870 -0.600 0.000 1.006 146 L CA -0.905 53.721 54.840 -0.358 0.000 0.818 146 L CB 1.767 43.677 42.059 -0.250 0.000 1.354 146 L HN 0.654 nan 8.230 nan 0.000 0.415 147 F N 0.538 120.255 119.950 -0.389 0.000 2.146 147 F HA -0.181 4.340 4.527 -0.009 0.000 0.298 147 F C 2.371 178.007 175.800 -0.273 0.000 1.096 147 F CA 2.099 59.912 58.000 -0.311 0.000 1.275 147 F CB 0.262 39.213 39.000 -0.081 0.000 1.008 147 F HN 0.535 nan 8.300 nan 0.000 0.480 148 S N 0.170 115.802 115.700 -0.113 0.000 2.371 148 S HA -0.021 4.444 4.470 -0.008 0.000 0.224 148 S C -0.592 173.634 174.600 -0.623 0.000 1.029 148 S CA 1.271 59.313 58.200 -0.263 0.000 0.978 148 S CB -1.138 62.063 63.200 0.002 0.000 0.833 148 S HN 0.210 nan 8.310 nan 0.000 0.466 149 P HA -0.035 nan 4.420 nan 0.000 0.215 149 P C 1.623 178.580 177.300 -0.572 0.000 1.157 149 P CA 0.828 63.594 63.100 -0.556 0.000 0.863 149 P CB -0.162 31.486 31.700 -0.085 0.000 0.787 150 V N 0.577 120.157 119.914 -0.557 0.000 2.255 150 V HA -0.242 3.873 4.120 -0.008 0.000 0.247 150 V C 2.417 178.204 176.094 -0.511 0.000 1.051 150 V CA 1.939 63.894 62.300 -0.575 0.000 1.018 150 V CB -1.155 30.315 31.823 -0.588 0.000 0.641 150 V HN 0.131 nan 8.190 nan 0.000 0.445 151 E N 0.025 119.854 120.200 -0.617 0.000 2.150 151 E HA -0.146 4.199 4.350 -0.008 0.000 0.193 151 E C 2.055 178.418 176.600 -0.396 0.000 0.985 151 E CA 0.847 56.936 56.400 -0.517 0.000 0.814 151 E CB -0.416 28.830 29.700 -0.757 0.000 0.752 151 E HN 0.628 nan 8.360 nan 0.000 0.466 152 N N 0.373 118.773 118.700 -0.499 0.000 2.300 152 N HA -0.009 4.726 4.740 -0.008 0.000 0.179 152 N C 2.068 177.401 175.510 -0.295 0.000 1.016 152 N CA 0.400 53.203 53.050 -0.412 0.000 0.876 152 N CB 0.119 38.186 38.487 -0.701 0.000 0.979 152 N HN 0.165 nan 8.380 nan 0.000 0.432 153 L N 0.959 121.970 121.223 -0.353 0.000 2.072 153 L HA -0.045 4.290 4.340 -0.008 0.000 0.205 153 L C 2.320 179.031 176.870 -0.265 0.000 1.079 153 L CA 0.609 55.288 54.840 -0.268 0.000 0.752 153 L CB -0.360 41.500 42.059 -0.332 0.000 0.906 153 L HN 0.098 nan 8.230 nan 0.000 0.436 154 L N -0.554 120.493 121.223 -0.293 0.000 1.994 154 L HA -0.261 4.074 4.340 -0.008 0.000 0.208 154 L C 2.615 179.364 176.870 -0.201 0.000 1.071 154 L CA 0.960 55.648 54.840 -0.253 0.000 0.745 154 L CB -0.573 41.346 42.059 -0.233 0.000 0.892 154 L HN 0.248 nan 8.230 nan 0.000 0.431 155 L N -0.069 121.056 121.223 -0.163 0.000 2.043 155 L HA -0.227 4.108 4.340 -0.008 0.000 0.212 155 L C 2.276 179.096 176.870 -0.084 0.000 1.075 155 L CA 1.892 56.674 54.840 -0.096 0.000 0.752 155 L CB -0.500 41.509 42.059 -0.084 0.000 0.891 155 L HN 0.227 nan 8.230 nan 0.000 0.432 156 E N -0.668 119.466 120.200 -0.109 0.000 2.479 156 E HA -0.062 4.283 4.350 -0.008 0.000 0.193 156 E C 0.737 177.258 176.600 -0.132 0.000 1.049 156 E CA 0.454 56.803 56.400 -0.085 0.000 0.870 156 E CB -0.265 29.401 29.700 -0.056 0.000 0.944 156 E HN 0.584 nan 8.360 nan 0.000 0.492 157 N N 1.050 119.616 118.700 -0.224 0.000 2.713 157 N HA -0.218 4.517 4.740 -0.008 0.000 0.251 157 N C 0.121 175.501 175.510 -0.217 0.000 1.117 157 N CA 0.945 53.795 53.050 -0.332 0.000 0.770 157 N CB -0.909 37.331 38.487 -0.412 0.000 1.137 157 N HN -0.044 nan 8.380 nan 0.000 0.566 158 K N -0.226 120.076 120.400 -0.164 0.000 2.500 158 K HA 0.314 4.629 4.320 -0.008 0.000 0.206 158 K C -0.286 176.236 176.600 -0.128 0.000 1.034 158 K CA -0.053 56.165 56.287 -0.115 0.000 1.179 158 K CB 0.528 32.987 32.500 -0.069 0.000 0.884 158 K HN 0.247 nan 8.250 nan 0.000 0.493 159 V N 2.288 122.089 119.914 -0.188 0.000 2.572 159 V HA 0.215 4.330 4.120 -0.008 0.000 0.291 159 V C -2.377 173.649 176.094 -0.113 0.000 1.039 159 V CA -1.857 60.304 62.300 -0.230 0.000 1.055 159 V CB 0.584 32.209 31.823 -0.330 0.000 0.969 159 V HN 0.196 nan 8.190 nan 0.000 0.482 160 P HA 0.331 nan 4.420 nan 0.000 0.282 160 P C -0.883 176.467 177.300 0.083 0.000 1.274 160 P CA 0.066 63.196 63.100 0.051 0.000 0.770 160 P CB 0.500 32.276 31.700 0.126 0.000 0.867 161 Q N 1.438 121.266 119.800 0.047 0.000 2.348 161 Q HA 0.558 4.893 4.340 -0.008 0.000 0.271 161 Q C 0.619 176.646 176.000 0.046 0.000 1.067 161 Q CA -0.779 55.055 55.803 0.052 0.000 0.839 161 Q CB 2.116 30.869 28.738 0.023 0.000 1.354 161 Q HN 0.352 nan 8.270 nan 0.000 0.447 162 K N 0.902 121.330 120.400 0.047 0.000 3.018 162 K HA 0.155 4.470 4.320 -0.008 0.000 0.341 162 K C 0.841 177.456 176.600 0.025 0.000 1.018 162 K CA 0.771 57.079 56.287 0.035 0.000 1.146 162 K CB 0.014 32.535 32.500 0.034 0.000 1.160 162 K HN 0.697 nan 8.250 nan 0.000 0.471 163 R N -0.883 119.630 120.500 0.021 0.000 2.531 163 R HA 0.262 4.597 4.340 -0.008 0.000 0.316 163 R C -0.100 176.210 176.300 0.015 0.000 0.955 163 R CA 1.121 57.230 56.100 0.016 0.000 1.120 163 R CB 0.539 30.847 30.300 0.013 0.000 1.361 163 R HN 0.887 nan 8.270 nan 0.000 0.534 174 R N 0.435 120.933 120.500 -0.003 0.000 2.711 174 R HA 0.908 5.243 4.340 -0.008 0.000 0.284 174 R C 0.664 176.957 176.300 -0.012 0.000 0.968 174 R CA -0.174 55.926 56.100 -0.000 0.000 0.924 174 R CB 1.155 31.452 30.300 -0.004 0.000 1.162 174 R HN 2.101 nan 8.270 nan 0.000 0.465 175 G N -0.256 108.536 108.800 -0.014 0.000 2.350 175 G HA2 0.280 4.235 3.960 -0.008 0.000 0.305 175 G HA3 0.280 4.235 3.960 -0.008 0.000 0.305 175 G C 0.359 175.235 174.900 -0.039 0.000 1.479 175 G CA -0.080 44.995 45.100 -0.041 0.000 0.949 175 G HN 1.403 nan 8.290 nan 0.000 0.651 176 I N -0.023 120.506 120.570 -0.067 0.000 2.394 176 I HA -0.070 4.095 4.170 -0.008 0.000 0.251 176 I C 2.547 178.638 176.117 -0.043 0.000 1.136 176 I CA 2.288 63.554 61.300 -0.056 0.000 1.425 176 I CB -0.029 37.919 38.000 -0.086 0.000 1.079 176 I HN 0.729 nan 8.210 nan 0.000 0.425 177 E N 0.756 120.856 120.200 -0.167 0.000 2.152 177 E HA -0.227 4.118 4.350 -0.008 0.000 0.192 177 E C 1.500 178.117 176.600 0.027 0.000 0.983 177 E CA 0.995 57.227 56.400 -0.280 0.000 0.818 177 E CB -0.522 28.554 29.700 -1.039 0.000 0.758 177 E HN 0.582 nan 8.360 nan 0.000 0.467 178 E N 1.267 121.494 120.200 0.046 0.000 2.152 178 E HA -0.153 4.192 4.350 -0.008 0.000 0.192 178 E C 1.939 178.641 176.600 0.171 0.000 0.983 178 E CA 0.978 57.482 56.400 0.173 0.000 0.818 178 E CB -0.162 29.605 29.700 0.113 0.000 0.758 178 E HN 0.608 nan 8.360 nan 0.000 0.467 179 E N 0.346 120.623 120.200 0.129 0.000 2.150 179 E HA -0.203 4.142 4.350 -0.008 0.000 0.193 179 E C 1.990 178.713 176.600 0.205 0.000 0.985 179 E CA 0.590 57.070 56.400 0.132 0.000 0.814 179 E CB -0.195 29.556 29.700 0.086 0.000 0.752 179 E HN 0.300 nan 8.360 nan 0.000 0.466 180 Y N 0.502 120.884 120.300 0.137 0.000 2.242 180 Y HA -0.165 4.380 4.550 -0.008 0.000 0.291 180 Y C 1.848 177.858 175.900 0.183 0.000 1.137 180 Y CA 1.470 59.684 58.100 0.189 0.000 1.181 180 Y CB -0.103 38.452 38.460 0.157 0.000 0.989 180 Y HN -0.077 nan 8.280 nan 0.000 0.527 181 V N -0.386 119.621 119.914 0.154 0.000 2.379 181 V HA -0.246 3.869 4.120 -0.008 0.000 0.245 181 V C 2.390 178.482 176.094 -0.003 0.000 1.044 181 V CA 1.913 64.231 62.300 0.030 0.000 1.036 181 V CB -0.970 30.991 31.823 0.230 0.000 0.664 181 V HN 0.416 nan 8.190 nan 0.000 0.453 182 S N 0.459 116.205 115.700 0.077 0.000 2.359 182 S HA -0.251 4.214 4.470 -0.008 0.000 0.224 182 S C 1.746 176.391 174.600 0.075 0.000 1.035 182 S CA 1.866 60.110 58.200 0.074 0.000 1.018 182 S CB -0.502 62.752 63.200 0.090 0.000 0.876 182 S HN 0.612 nan 8.310 nan 0.000 0.448 183 D N 1.333 121.791 120.400 0.096 0.000 2.117 183 D HA -0.030 4.605 4.640 -0.008 0.000 0.197 183 D C 2.201 178.668 176.300 0.278 0.000 0.987 183 D CA 1.078 55.183 54.000 0.175 0.000 0.829 183 D CB -0.538 40.343 40.800 0.135 0.000 0.961 183 D HN 0.276 nan 8.370 nan 0.000 0.460 184 S N 0.231 115.996 115.700 0.107 0.000 2.356 184 S HA -0.082 4.383 4.470 -0.008 0.000 0.223 184 S C 2.206 176.808 174.600 0.003 0.000 1.032 184 S CA 0.524 58.685 58.200 -0.065 0.000 1.005 184 S CB -0.186 62.782 63.200 -0.387 0.000 0.867 184 S HN 0.266 nan 8.310 nan 0.000 0.449 185 I N 1.487 122.046 120.570 -0.018 0.000 2.163 185 I HA -0.220 3.945 4.170 -0.008 0.000 0.243 185 I C 2.732 178.884 176.117 0.060 0.000 1.085 185 I CA 1.443 62.734 61.300 -0.014 0.000 1.347 185 I CB -0.371 37.612 38.000 -0.029 0.000 1.044 185 I HN 0.383 nan 8.210 nan 0.000 0.408 186 E N 1.014 121.270 120.200 0.093 0.000 2.051 186 E HA -0.279 4.066 4.350 -0.008 0.000 0.192 186 E C 2.229 178.899 176.600 0.117 0.000 0.991 186 E CA 1.403 57.864 56.400 0.103 0.000 0.799 186 E CB -0.157 29.616 29.700 0.121 0.000 0.748 186 E HN 0.447 nan 8.360 nan 0.000 0.449 187 F N 1.407 121.391 119.950 0.057 0.000 2.171 187 F HA -0.218 4.304 4.527 -0.008 0.000 0.300 187 F C 2.389 178.141 175.800 -0.080 0.000 1.090 187 F CA 1.909 59.919 58.000 0.016 0.000 1.293 187 F CB -0.381 38.640 39.000 0.035 0.000 1.013 187 F HN 0.174 nan 8.300 nan 0.000 0.486 188 H N 0.650 119.635 119.070 -0.142 0.000 2.319 188 H HA -0.160 4.391 4.556 -0.008 0.000 0.297 188 H C 1.960 177.111 175.328 -0.294 0.000 1.097 188 H CA 2.349 58.252 56.048 -0.241 0.000 1.285 188 H CB -0.157 29.528 29.762 -0.128 0.000 1.368 188 H HN 0.499 nan 8.280 nan 0.000 0.495 189 E N 0.061 120.210 120.200 -0.084 0.000 2.447 189 E HA 0.055 4.400 4.350 -0.008 0.000 0.195 189 E C 2.013 178.509 176.600 -0.174 0.000 1.028 189 E CA 0.716 57.057 56.400 -0.098 0.000 0.876 189 E CB -0.218 29.504 29.700 0.035 0.000 0.885 189 E HN 0.665 nan 8.360 nan 0.000 0.500 190 S N -1.183 114.381 115.700 -0.228 0.000 2.589 190 S HA 0.269 4.734 4.470 -0.008 0.000 0.235 190 S C 0.907 175.337 174.600 -0.283 0.000 1.051 190 S CA 0.540 58.630 58.200 -0.182 0.000 0.978 190 S CB 0.184 63.343 63.200 -0.067 0.000 0.929 190 S HN 0.650 nan 8.310 nan 0.000 0.523 191 L N 2.072 122.906 121.223 -0.648 0.000 3.839 191 L HA -0.145 4.190 4.340 -0.008 0.000 0.416 191 L C 0.641 177.420 176.870 -0.152 0.000 1.195 191 L CA 0.803 55.140 54.840 -0.839 0.000 0.946 191 L CB -3.070 38.735 42.059 -0.423 0.000 1.891 191 L HN 0.567 nan 8.230 nan 0.000 0.963 192 S N 0.329 116.055 115.700 0.044 0.000 2.571 192 S HA 0.241 4.706 4.470 -0.008 0.000 0.297 192 S C -0.521 174.294 174.600 0.358 0.000 1.234 192 S CA -0.486 57.845 58.200 0.218 0.000 1.120 192 S CB 0.734 64.060 63.200 0.211 0.000 0.923 192 S HN 0.218 nan 8.310 nan 0.000 0.504 193 P HA -0.083 nan 4.420 nan 0.000 0.220 193 P C 1.660 179.069 177.300 0.182 0.000 1.148 193 P CA 1.111 64.353 63.100 0.236 0.000 0.803 193 P CB -0.115 31.678 31.700 0.155 0.000 0.782 194 S N -1.067 114.723 115.700 0.150 0.000 2.402 194 S HA -0.114 4.351 4.470 -0.008 0.000 0.229 194 S C 1.845 176.516 174.600 0.117 0.000 1.021 194 S CA 0.911 59.175 58.200 0.107 0.000 0.974 194 S CB -1.367 61.882 63.200 0.081 0.000 0.800 194 S HN -0.076 nan 8.310 nan 0.000 0.484 195 L N 1.672 123.007 121.223 0.188 0.000 2.027 195 L HA 0.106 4.441 4.340 -0.008 0.000 0.206 195 L C 2.751 179.727 176.870 0.176 0.000 1.074 195 L CA 1.050 56.002 54.840 0.187 0.000 0.745 195 L CB -1.178 41.089 42.059 0.346 0.000 0.898 195 L HN 0.236 nan 8.230 nan 0.000 0.433 196 V N 0.170 120.237 119.914 0.255 0.000 2.332 196 V HA -0.316 3.799 4.120 -0.008 0.000 0.248 196 V C 2.936 179.122 176.094 0.153 0.000 1.055 196 V CA 2.312 64.745 62.300 0.222 0.000 1.038 196 V CB -1.249 30.707 31.823 0.223 0.000 0.651 196 V HN 0.584 nan 8.190 nan 0.000 0.450 197 K N 0.503 120.972 120.400 0.114 0.000 2.155 197 K HA -0.134 4.181 4.320 -0.008 0.000 0.203 197 K C 2.188 178.799 176.600 0.019 0.000 1.052 197 K CA 1.681 58.003 56.287 0.059 0.000 0.948 197 K CB -0.533 31.996 32.500 0.047 0.000 0.728 197 K HN 0.596 nan 8.250 nan 0.000 0.448 198 K N -1.084 119.319 120.400 0.005 0.000 2.057 198 K HA -0.134 4.181 4.320 -0.008 0.000 0.207 198 K C 1.616 178.132 176.600 -0.141 0.000 1.049 198 K CA 1.771 58.001 56.287 -0.095 0.000 0.931 198 K CB -0.245 32.160 32.500 -0.158 0.000 0.714 198 K HN 0.522 nan 8.250 nan 0.000 0.440 199 Y N 0.120 120.369 120.300 -0.085 0.000 2.511 199 Y HA 0.086 4.631 4.550 -0.009 0.000 0.279 199 Y C 2.134 178.059 175.900 0.042 0.000 1.157 199 Y CA 0.318 58.412 58.100 -0.010 0.000 1.300 199 Y CB 0.119 38.467 38.460 -0.188 0.000 1.052 199 Y HN 0.088 nan 8.280 nan 0.000 0.529 200 M N 0.451 120.118 119.600 0.113 0.000 2.229 200 M HA -0.188 4.287 4.480 -0.008 0.000 0.264 200 M C 2.216 178.498 176.300 -0.029 0.000 1.063 200 M CA 2.003 57.334 55.300 0.052 0.000 1.114 200 M CB 0.045 32.664 32.600 0.033 0.000 1.387 200 M HN 0.403 nan 8.290 nan 0.000 0.420 201 E N -0.822 119.297 120.200 -0.136 0.000 2.347 201 E HA -0.130 4.215 4.350 -0.008 0.000 0.196 201 E C 0.471 176.814 176.600 -0.429 0.000 1.008 201 E CA 0.909 57.122 56.400 -0.310 0.000 0.852 201 E CB -0.742 28.692 29.700 -0.442 0.000 0.783 201 E HN 0.721 nan 8.360 nan 0.000 0.505 202 H N -0.545 118.521 119.070 -0.008 0.000 2.476 202 H HA 0.449 5.000 4.556 -0.008 0.000 0.256 202 H C -0.995 174.351 175.328 0.030 0.000 1.321 202 H CA -0.247 55.807 56.048 0.010 0.000 1.056 202 H CB 0.115 29.883 29.762 0.010 0.000 1.643 202 H HN 0.145 nan 8.280 nan 0.000 0.541 203 V N 2.737 122.686 119.914 0.058 0.000 2.482 203 V HA 0.243 4.357 4.120 -0.008 0.000 0.295 203 V C -2.182 173.915 176.094 0.005 0.000 1.026 203 V CA -1.738 60.570 62.300 0.013 0.000 0.856 203 V CB 2.195 34.009 31.823 -0.015 0.000 1.001 203 V HN 0.263 nan 8.190 nan 0.000 0.424 204 P HA 0.660 nan 4.420 nan 0.000 0.274 204 P C 0.440 177.778 177.300 0.063 0.000 1.231 204 P CA 0.501 63.609 63.100 0.014 0.000 0.790 204 P CB 1.148 32.870 31.700 0.038 0.000 0.951 205 G N 0.435 109.280 108.800 0.074 0.000 2.260 205 G HA2 -0.146 3.809 3.960 -0.008 0.000 0.250 205 G HA3 -0.146 3.809 3.960 -0.008 0.000 0.250 205 G C 0.438 175.480 174.900 0.236 0.000 1.340 205 G CA -0.215 44.977 45.100 0.154 0.000 1.056 205 G HN 0.526 nan 8.290 nan 0.000 0.471 206 I N 1.506 122.225 120.570 0.248 0.000 2.423 206 I HA -0.020 4.144 4.170 -0.008 0.000 0.254 206 I C 2.478 178.862 176.117 0.446 0.000 1.151 206 I CA 2.609 64.104 61.300 0.325 0.000 1.421 206 I CB -0.369 37.738 38.000 0.179 0.000 1.079 206 I HN 0.688 nan 8.210 nan 0.000 0.431 207 G N -0.379 108.651 108.800 0.384 0.000 2.432 207 G HA2 -0.233 3.722 3.960 -0.008 0.000 0.219 207 G HA3 -0.233 3.722 3.960 -0.008 0.000 0.219 207 G C 1.616 176.607 174.900 0.151 0.000 1.135 207 G CA 0.851 46.182 45.100 0.385 0.000 0.767 207 G HN 0.484 nan 8.290 nan 0.000 0.550 208 S N 0.281 115.932 115.700 -0.083 0.000 2.370 208 S HA -0.154 4.311 4.470 -0.008 0.000 0.226 208 S C 2.027 176.228 174.600 -0.665 0.000 1.033 208 S CA 1.379 59.215 58.200 -0.607 0.000 1.011 208 S CB -0.459 62.064 63.200 -1.129 0.000 0.852 208 S HN 0.546 nan 8.310 nan 0.000 0.457 209 Y N 0.220 120.434 120.300 -0.143 0.000 2.153 209 Y HA 0.011 4.556 4.550 -0.009 0.000 0.289 209 Y C 2.189 178.195 175.900 0.176 0.000 1.127 209 Y CA 0.875 59.083 58.100 0.179 0.000 1.131 209 Y CB -0.749 37.889 38.460 0.298 0.000 0.995 209 Y HN 0.198 nan 8.280 nan 0.000 0.505 210 F N 0.594 120.685 119.950 0.235 0.000 2.069 210 F HA -0.276 4.245 4.527 -0.009 0.000 0.298 210 F C 2.044 177.717 175.800 -0.213 0.000 1.113 210 F CA 1.420 59.361 58.000 -0.098 0.000 1.214 210 F CB -0.374 38.303 39.000 -0.538 0.000 0.978 210 F HN -0.080 nan 8.300 nan 0.000 0.474 211 I N -0.282 120.319 120.570 0.052 0.000 2.361 211 I HA -0.250 3.915 4.170 -0.008 0.000 0.251 211 I C 2.484 178.489 176.117 -0.187 0.000 1.133 211 I CA 1.222 62.473 61.300 -0.082 0.000 1.413 211 I CB -1.912 36.084 38.000 -0.007 0.000 1.073 211 I HN 0.128 nan 8.210 nan 0.000 0.424 212 S N 1.290 116.922 115.700 -0.114 0.000 2.356 212 S HA -0.136 4.329 4.470 -0.008 0.000 0.223 212 S C 1.778 176.337 174.600 -0.068 0.000 1.032 212 S CA 1.234 59.419 58.200 -0.025 0.000 1.005 212 S CB -0.271 63.039 63.200 0.184 0.000 0.867 212 S HN 0.469 nan 8.310 nan 0.000 0.449 213 N N 1.945 120.587 118.700 -0.097 0.000 2.166 213 N HA -0.002 4.732 4.740 -0.008 0.000 0.186 213 N C 1.827 177.176 175.510 -0.269 0.000 1.019 213 N CA 1.214 54.175 53.050 -0.149 0.000 0.856 213 N CB -0.709 37.658 38.487 -0.199 0.000 0.993 213 N HN 0.399 nan 8.380 nan 0.000 0.426 214 A N 1.196 123.718 122.820 -0.497 0.000 1.873 214 A HA -0.112 4.203 4.320 -0.008 0.000 0.218 214 A C 2.379 179.826 177.584 -0.228 0.000 1.193 214 A CA 2.328 54.049 52.037 -0.526 0.000 0.629 214 A CB -1.079 17.476 19.000 -0.742 0.000 0.826 214 A HN 0.327 nan 8.150 nan 0.000 0.447 215 A N -0.664 121.972 122.820 -0.307 0.000 1.978 215 A HA -0.201 4.114 4.320 -0.008 0.000 0.220 215 A C 2.262 179.721 177.584 -0.209 0.000 1.170 215 A CA 1.895 53.602 52.037 -0.550 0.000 0.636 215 A CB -0.490 17.340 19.000 -1.950 0.000 0.810 215 A HN 0.608 nan 8.150 nan 0.000 0.448 216 R N -0.928 119.548 120.500 -0.040 0.000 2.062 216 R HA -0.121 4.214 4.340 -0.008 0.000 0.226 216 R C 2.370 178.780 176.300 0.184 0.000 1.125 216 R CA 1.447 57.673 56.100 0.210 0.000 0.966 216 R CB -0.250 30.149 30.300 0.164 0.000 0.861 216 R HN 0.364 nan 8.270 nan 0.000 0.433 217 R N 0.031 120.558 120.500 0.046 0.000 2.091 217 R HA -0.174 4.161 4.340 -0.008 0.000 0.238 217 R C 1.874 178.166 176.300 -0.013 0.000 1.136 217 R CA 1.875 57.959 56.100 -0.027 0.000 0.959 217 R CB -1.062 29.159 30.300 -0.131 0.000 0.856 217 R HN 0.307 nan 8.270 nan 0.000 0.437 218 Y N -0.460 119.894 120.300 0.089 0.000 2.165 218 Y HA -0.182 4.363 4.550 -0.008 0.000 0.286 218 Y C 2.076 178.043 175.900 0.111 0.000 1.155 218 Y CA 1.685 59.828 58.100 0.071 0.000 1.164 218 Y CB -0.884 37.618 38.460 0.070 0.000 0.978 218 Y HN 0.130 nan 8.280 nan 0.000 0.513 219 F N 1.341 121.427 119.950 0.227 0.000 2.075 219 F HA -0.249 4.273 4.527 -0.008 0.000 0.297 219 F C 1.945 177.813 175.800 0.113 0.000 1.113 219 F CA 1.706 59.817 58.000 0.186 0.000 1.218 219 F CB -0.474 38.668 39.000 0.237 0.000 0.984 219 F HN -0.023 nan 8.300 nan 0.000 0.472 220 N N 0.772 119.615 118.700 0.237 0.000 2.334 220 N HA -0.164 4.571 4.740 -0.008 0.000 0.187 220 N C 1.576 177.063 175.510 -0.039 0.000 1.016 220 N CA 1.304 54.407 53.050 0.088 0.000 0.879 220 N CB -0.472 38.089 38.487 0.122 0.000 0.965 220 N HN 0.400 nan 8.380 nan 0.000 0.438 221 L N -1.267 119.934 121.223 -0.036 0.000 2.607 221 L HA 0.230 4.565 4.340 -0.008 0.000 0.228 221 L C 1.362 178.186 176.870 -0.077 0.000 1.123 221 L CA 0.248 55.054 54.840 -0.056 0.000 0.890 221 L CB -0.139 41.897 42.059 -0.039 0.000 1.103 221 L HN 0.210 nan 8.230 nan 0.000 0.468 222 G N 0.592 109.302 108.800 -0.150 0.000 2.199 222 G HA2 -0.322 3.633 3.960 -0.008 0.000 0.254 222 G HA3 -0.322 3.633 3.960 -0.008 0.000 0.254 222 G C 0.523 175.367 174.900 -0.094 0.000 0.982 222 G CA 0.046 45.039 45.100 -0.179 0.000 0.632 222 G HN 0.334 nan 8.290 nan 0.000 0.529 223 M N 1.763 121.355 119.600 -0.013 0.000 3.442 223 M HA 0.233 4.708 4.480 -0.008 0.000 0.232 223 M C 1.155 177.475 176.300 0.033 0.000 1.508 223 M CA -0.134 55.175 55.300 0.015 0.000 1.647 223 M CB -0.257 32.383 32.600 0.067 0.000 1.126 223 M HN 0.058 nan 8.290 nan 0.000 0.557 224 N N 1.712 120.428 118.700 0.026 0.000 2.309 224 N HA -0.122 4.613 4.740 -0.008 0.000 0.182 224 N C 0.777 176.337 175.510 0.083 0.000 1.018 224 N CA 1.245 54.358 53.050 0.106 0.000 0.876 224 N CB -0.035 38.509 38.487 0.094 0.000 0.972 224 N HN 0.541 nan 8.380 nan 0.000 0.434 225 D N 0.819 121.224 120.400 0.008 0.000 2.078 225 D HA -0.101 4.534 4.640 -0.008 0.000 0.193 225 D C 2.304 178.558 176.300 -0.075 0.000 0.990 225 D CA 2.247 56.235 54.000 -0.021 0.000 0.827 225 D CB -0.400 40.374 40.800 -0.042 0.000 0.975 225 D HN 0.384 nan 8.370 nan 0.000 0.451 226 K N 0.677 120.950 120.400 -0.213 0.000 2.097 226 K HA -0.060 4.255 4.320 -0.008 0.000 0.205 226 K C 2.209 178.620 176.600 -0.316 0.000 1.050 226 K CA 1.537 57.559 56.287 -0.441 0.000 0.938 226 K CB -1.175 30.689 32.500 -1.060 0.000 0.718 226 K HN 0.126 nan 8.250 nan 0.000 0.442 227 S N 0.234 115.878 115.700 -0.094 0.000 2.359 227 S HA -0.199 4.266 4.470 -0.008 0.000 0.223 227 S C 2.534 177.240 174.600 0.176 0.000 1.039 227 S CA 2.798 61.083 58.200 0.141 0.000 1.042 227 S CB -0.447 62.994 63.200 0.402 0.000 0.915 227 S HN 0.780 nan 8.310 nan 0.000 0.439 228 K N 0.836 121.379 120.400 0.239 0.000 2.097 228 K HA 0.327 4.642 4.320 -0.008 0.000 0.205 228 K C 2.356 179.051 176.600 0.157 0.000 1.050 228 K CA 1.539 57.991 56.287 0.275 0.000 0.938 228 K CB -1.543 31.064 32.500 0.179 0.000 0.718 228 K HN 0.631 nan 8.250 nan 0.000 0.442 229 A N 0.766 123.616 122.820 0.051 0.000 1.851 229 A HA -0.170 4.145 4.320 -0.008 0.000 0.216 229 A C 2.664 180.257 177.584 0.014 0.000 1.195 229 A CA 1.804 53.850 52.037 0.015 0.000 0.622 229 A CB -1.249 17.728 19.000 -0.039 0.000 0.831 229 A HN 0.643 nan 8.150 nan 0.000 0.444 230 C N -1.781 117.495 119.300 -0.040 0.000 2.393 230 C HA -0.132 4.323 4.460 -0.008 0.000 0.276 230 C C 2.482 177.432 174.990 -0.066 0.000 1.215 230 C CA 1.092 60.059 59.018 -0.085 0.000 1.743 230 C CB -1.772 25.872 27.740 -0.159 0.000 2.044 230 C HN 0.610 nan 8.230 nan 0.000 0.464 231 F N 1.456 121.444 119.950 0.063 0.000 2.102 231 F HA -0.065 4.457 4.527 -0.009 0.000 0.298 231 F C 2.696 178.517 175.800 0.036 0.000 1.105 231 F CA 1.926 59.956 58.000 0.050 0.000 1.239 231 F CB -1.367 37.663 39.000 0.049 0.000 0.991 231 F HN 0.372 nan 8.300 nan 0.000 0.474 232 E N 0.708 121.042 120.200 0.224 0.000 2.085 232 E HA -0.216 4.129 4.350 -0.008 0.000 0.194 232 E C 1.989 178.641 176.600 0.086 0.000 0.994 232 E CA 1.538 58.016 56.400 0.129 0.000 0.801 232 E CB -1.290 28.467 29.700 0.095 0.000 0.743 232 E HN 0.388 nan 8.360 nan 0.000 0.453 233 L N 0.550 121.812 121.223 0.065 0.000 1.971 233 L HA -0.163 4.172 4.340 -0.008 0.000 0.215 233 L C 2.666 179.556 176.870 0.033 0.000 1.072 233 L CA 2.511 57.373 54.840 0.037 0.000 0.758 233 L CB -0.742 41.329 42.059 0.020 0.000 0.889 233 L HN 0.235 nan 8.230 nan 0.000 0.433 234 V N 0.352 120.288 119.914 0.036 0.000 2.343 234 V HA -0.296 3.819 4.120 -0.008 0.000 0.247 234 V C 3.245 179.376 176.094 0.062 0.000 1.051 234 V CA 2.451 64.760 62.300 0.015 0.000 1.036 234 V CB -1.653 30.163 31.823 -0.011 0.000 0.654 234 V HN 0.681 nan 8.190 nan 0.000 0.451 235 R N 0.186 120.745 120.500 0.098 0.000 2.127 235 R HA -0.193 4.142 4.340 -0.008 0.000 0.238 235 R C 2.344 178.681 176.300 0.061 0.000 1.134 235 R CA 2.534 58.688 56.100 0.090 0.000 0.975 235 R CB -1.362 28.991 30.300 0.089 0.000 0.865 235 R HN 0.670 nan 8.270 nan 0.000 0.447 236 R N 0.812 121.342 120.500 0.049 0.000 2.087 236 R HA 0.178 4.513 4.340 -0.008 0.000 0.216 236 R C 2.392 178.709 176.300 0.028 0.000 1.114 236 R CA 1.303 57.424 56.100 0.036 0.000 1.002 236 R CB -0.434 29.884 30.300 0.030 0.000 0.903 236 R HN 0.584 nan 8.270 nan 0.000 0.445 237 K N -0.130 120.283 120.400 0.022 0.000 2.459 237 K HA 0.014 4.329 4.320 -0.008 0.000 0.193 237 K C -0.332 176.278 176.600 0.016 0.000 1.030 237 K CA 0.822 57.117 56.287 0.013 0.000 1.026 237 K CB 0.464 32.965 32.500 0.001 0.000 0.809 237 K HN 0.325 nan 8.250 nan 0.000 0.504 238 D N -0.822 119.596 120.400 0.029 0.000 3.449 238 D HA 0.100 4.735 4.640 -0.008 0.000 0.262 238 D C -2.426 173.933 176.300 0.099 0.000 1.343 238 D CA -1.337 52.694 54.000 0.053 0.000 0.787 238 D CB 0.767 41.573 40.800 0.011 0.000 1.412 238 D HN -0.201 nan 8.370 nan 0.000 0.652 239 P HA -0.063 nan 4.420 nan 0.000 0.218 239 P C 1.695 179.048 177.300 0.089 0.000 1.148 239 P CA 1.032 64.179 63.100 0.078 0.000 0.822 239 P CB 0.170 31.901 31.700 0.051 0.000 0.784 240 M N -2.971 116.681 119.600 0.087 0.000 2.349 240 M HA -0.030 4.445 4.480 -0.008 0.000 0.266 240 M C 1.920 178.266 176.300 0.077 0.000 1.076 240 M CA 1.163 56.502 55.300 0.065 0.000 1.126 240 M CB -0.716 31.914 32.600 0.050 0.000 1.392 240 M HN -0.132 nan 8.290 nan 0.000 0.440 241 F N 2.165 122.100 119.950 -0.024 0.000 2.043 241 F HA -0.158 4.364 4.527 -0.008 0.000 0.297 241 F C 1.512 177.289 175.800 -0.037 0.000 1.121 241 F CA 1.358 59.325 58.000 -0.055 0.000 1.199 241 F CB -0.669 38.278 39.000 -0.088 0.000 0.968 241 F HN 0.025 nan 8.300 nan 0.000 0.478 242 L N 0.000 121.361 121.223 0.230 0.000 2.949 242 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 242 L CA 0.000 54.902 54.840 0.104 0.000 0.813 242 L CB 0.000 42.155 42.059 0.160 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502