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 3ech_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYPVNPDLM PALMAVFQHV RTRIQSELDC QRLDLTPPDV HVLKLIDEQR DATA SEQUENCE GLNLQDLGRQ MCXXXALITR KIRELEGRNL VRRXXXXXXX XXXQLFLTDE DATA SEQUENCE GLAIHLHAEL IMSRVHDELF APLTPVEQAT LVHLLDQCLA AQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.150 176.300 -0.250 0.000 1.140 1 M CA 0.000 55.193 55.300 -0.178 0.000 0.988 1 M CB 0.000 32.490 32.600 -0.184 0.000 1.302 2 N N 3.095 121.585 118.700 -0.350 0.000 2.392 2 N HA 0.767 5.539 4.740 0.053 0.000 0.283 2 N C -1.777 173.488 175.510 -0.409 0.000 1.003 2 N CA -0.386 52.518 53.050 -0.243 0.000 0.892 2 N CB 1.143 39.562 38.487 -0.112 0.000 1.193 2 N HN 0.595 nan 8.380 nan 0.000 0.487 3 Y N 0.530 120.829 120.300 -0.002 0.000 2.534 3 Y HA 0.641 5.223 4.550 0.053 0.000 0.329 3 Y C -1.543 174.356 175.900 -0.001 0.000 1.154 3 Y CA -1.858 56.242 58.100 -0.001 0.000 1.192 3 Y CB 1.020 39.480 38.460 0.000 0.000 1.275 3 Y HN 0.503 nan 8.280 nan 0.000 0.491 4 P HA 0.153 nan 4.420 nan 0.000 0.269 4 P C -1.156 176.194 177.300 0.084 0.000 1.209 4 P CA -0.269 62.884 63.100 0.089 0.000 0.776 4 P CB 0.608 32.350 31.700 0.070 0.000 0.876 5 V N 3.238 123.184 119.914 0.053 0.000 2.394 5 V HA 0.157 4.309 4.120 0.053 0.000 0.282 5 V C 0.698 176.808 176.094 0.028 0.000 1.031 5 V CA -0.842 61.483 62.300 0.042 0.000 0.881 5 V CB 0.964 32.806 31.823 0.032 0.000 0.982 5 V HN 0.614 nan 8.190 nan 0.000 0.451 6 N N 7.732 126.446 118.700 0.022 0.000 2.440 6 N HA 0.086 4.858 4.740 0.053 0.000 0.265 6 N C -1.296 174.222 175.510 0.013 0.000 1.239 6 N CA -1.242 51.817 53.050 0.014 0.000 0.909 6 N CB 1.681 40.173 38.487 0.008 0.000 1.066 6 N HN 0.373 nan 8.380 nan 0.000 0.474 7 P HA -0.040 nan 4.420 nan 0.000 0.230 7 P C 0.342 177.648 177.300 0.009 0.000 1.158 7 P CA 0.839 63.945 63.100 0.010 0.000 0.769 7 P CB 0.435 32.140 31.700 0.009 0.000 0.807 8 D N -0.796 119.609 120.400 0.009 0.000 2.340 8 D HA 0.106 4.778 4.640 0.053 0.000 0.217 8 D C 1.736 178.043 176.300 0.012 0.000 1.081 8 D CA -0.144 53.862 54.000 0.010 0.000 0.842 8 D CB 0.245 41.050 40.800 0.009 0.000 0.934 8 D HN 0.127 nan 8.370 nan 0.000 0.511 9 L N 0.356 121.586 121.223 0.011 0.000 2.027 9 L HA -0.114 4.258 4.340 0.053 0.000 0.206 9 L C 2.658 179.536 176.870 0.015 0.000 1.074 9 L CA 0.871 55.719 54.840 0.013 0.000 0.745 9 L CB -0.264 41.802 42.059 0.012 0.000 0.898 9 L HN 0.114 nan 8.230 nan 0.000 0.433 10 M N 0.198 119.805 119.600 0.011 0.000 2.086 10 M HA -0.134 4.378 4.480 0.053 0.000 0.261 10 M C -0.687 175.621 176.300 0.013 0.000 1.067 10 M CA 2.005 57.310 55.300 0.008 0.000 1.116 10 M CB -0.893 31.708 32.600 0.001 0.000 1.348 10 M HN -0.007 nan 8.290 nan 0.000 0.407 11 P HA -0.076 nan 4.420 nan 0.000 0.216 11 P C 1.097 178.414 177.300 0.028 0.000 1.150 11 P CA 2.121 65.233 63.100 0.020 0.000 0.837 11 P CB -0.345 31.365 31.700 0.016 0.000 0.786 12 A N -0.613 122.223 122.820 0.026 0.000 1.902 12 A HA -0.175 4.177 4.320 0.053 0.000 0.217 12 A C 2.156 179.768 177.584 0.046 0.000 1.181 12 A CA 1.488 53.543 52.037 0.029 0.000 0.623 12 A CB -1.627 17.387 19.000 0.024 0.000 0.818 12 A HN 0.158 nan 8.150 nan 0.000 0.443 13 L N -0.759 120.493 121.223 0.049 0.000 2.027 13 L HA -0.091 4.281 4.340 0.053 0.000 0.206 13 L C 2.538 179.466 176.870 0.096 0.000 1.074 13 L CA 2.498 57.380 54.840 0.069 0.000 0.745 13 L CB -0.492 41.596 42.059 0.048 0.000 0.898 13 L HN 0.541 nan 8.230 nan 0.000 0.433 14 M N -1.064 118.577 119.600 0.069 0.000 2.108 14 M HA -0.220 4.292 4.480 0.053 0.000 0.261 14 M C 2.118 178.506 176.300 0.147 0.000 1.066 14 M CA 2.114 57.468 55.300 0.090 0.000 1.107 14 M CB -0.182 32.442 32.600 0.040 0.000 1.356 14 M HN 0.344 nan 8.290 nan 0.000 0.406 15 A N -0.415 122.465 122.820 0.100 0.000 1.902 15 A HA -0.112 4.240 4.320 0.053 0.000 0.217 15 A C 2.045 179.694 177.584 0.108 0.000 1.181 15 A CA 1.880 53.972 52.037 0.092 0.000 0.623 15 A CB -1.132 17.898 19.000 0.049 0.000 0.818 15 A HN 0.430 nan 8.150 nan 0.000 0.443 16 V N -1.176 118.797 119.914 0.098 0.000 2.261 16 V HA -0.263 3.889 4.120 0.053 0.000 0.246 16 V C 2.271 178.445 176.094 0.134 0.000 1.047 16 V CA 2.225 64.576 62.300 0.084 0.000 1.015 16 V CB -0.998 30.874 31.823 0.081 0.000 0.642 16 V HN 0.638 nan 8.190 nan 0.000 0.446 17 F N 0.864 120.840 119.950 0.043 0.000 2.091 17 F HA -0.290 4.256 4.527 0.032 0.000 0.299 17 F C 2.593 178.411 175.800 0.029 0.000 1.103 17 F CA 2.264 60.288 58.000 0.040 0.000 1.228 17 F CB -0.279 38.742 39.000 0.036 0.000 0.984 17 F HN 0.161 nan 8.300 nan 0.000 0.477 18 Q N -1.132 118.785 119.800 0.196 0.000 2.124 18 Q HA -0.257 4.115 4.340 0.053 0.000 0.202 18 Q C 2.307 178.287 176.000 -0.033 0.000 0.977 18 Q CA 1.529 57.380 55.803 0.081 0.000 0.850 18 Q CB -0.625 28.200 28.738 0.145 0.000 0.901 18 Q HN 0.595 nan 8.270 nan 0.000 0.429 19 H N 0.331 119.353 119.070 -0.080 0.000 2.290 19 H HA -0.118 4.471 4.556 0.056 0.000 0.298 19 H C 1.984 177.200 175.328 -0.186 0.000 1.087 19 H CA 1.722 57.703 56.048 -0.112 0.000 1.291 19 H CB 0.144 29.849 29.762 -0.096 0.000 1.369 19 H HN 0.078 nan 8.280 nan 0.000 0.492 20 V N 1.409 121.232 119.914 -0.152 0.000 2.343 20 V HA -0.235 3.917 4.120 0.053 0.000 0.247 20 V C 2.887 178.764 176.094 -0.362 0.000 1.051 20 V CA 2.080 64.198 62.300 -0.304 0.000 1.036 20 V CB -0.685 30.932 31.823 -0.344 0.000 0.654 20 V HN 0.356 nan 8.190 nan 0.000 0.451 21 R N -0.124 120.121 120.500 -0.425 0.000 2.083 21 R HA -0.185 4.187 4.340 0.053 0.000 0.237 21 R C 2.383 178.537 176.300 -0.243 0.000 1.137 21 R CA 2.231 58.106 56.100 -0.375 0.000 0.951 21 R CB -0.527 29.498 30.300 -0.458 0.000 0.851 21 R HN 0.527 nan 8.270 nan 0.000 0.434 22 T N 0.939 115.353 114.554 -0.234 0.000 2.746 22 T HA -0.078 4.304 4.350 0.053 0.000 0.267 22 T C 1.818 176.381 174.700 -0.228 0.000 1.039 22 T CA 1.055 63.034 62.100 -0.201 0.000 1.142 22 T CB -0.104 68.650 68.868 -0.191 0.000 0.866 22 T HN 0.228 nan 8.240 nan 0.000 0.444 23 R N 0.645 120.954 120.500 -0.319 0.000 2.075 23 R HA 0.116 4.488 4.340 0.053 0.000 0.232 23 R C 2.441 178.621 176.300 -0.198 0.000 1.126 23 R CA 0.887 56.813 56.100 -0.288 0.000 0.963 23 R CB -0.936 29.141 30.300 -0.372 0.000 0.858 23 R HN 0.449 nan 8.270 nan 0.000 0.435 24 I N 0.865 121.317 120.570 -0.196 0.000 2.179 24 I HA -0.311 3.891 4.170 0.053 0.000 0.242 24 I C 2.645 178.698 176.117 -0.106 0.000 1.088 24 I CA 1.354 62.573 61.300 -0.135 0.000 1.357 24 I CB -0.252 37.674 38.000 -0.123 0.000 1.051 24 I HN 0.092 nan 8.210 nan 0.000 0.409 25 Q N 0.486 120.220 119.800 -0.110 0.000 2.084 25 Q HA -0.206 4.166 4.340 0.053 0.000 0.202 25 Q C 2.338 178.289 176.000 -0.081 0.000 0.978 25 Q CA 2.226 57.980 55.803 -0.083 0.000 0.844 25 Q CB -0.391 28.302 28.738 -0.076 0.000 0.898 25 Q HN 0.370 nan 8.270 nan 0.000 0.426 26 S N -0.557 115.085 115.700 -0.097 0.000 2.370 26 S HA -0.176 4.326 4.470 0.053 0.000 0.226 26 S C 1.655 176.208 174.600 -0.078 0.000 1.033 26 S CA 1.386 59.534 58.200 -0.086 0.000 1.011 26 S CB -0.233 62.906 63.200 -0.102 0.000 0.852 26 S HN 0.408 nan 8.310 nan 0.000 0.457 27 E N 1.089 121.239 120.200 -0.085 0.000 2.072 27 E HA -0.002 4.380 4.350 0.053 0.000 0.190 27 E C 2.202 178.752 176.600 -0.084 0.000 0.982 27 E CA 0.764 57.119 56.400 -0.075 0.000 0.803 27 E CB -0.562 29.096 29.700 -0.069 0.000 0.755 27 E HN 0.538 nan 8.360 nan 0.000 0.453 28 L N 1.319 122.492 121.223 -0.083 0.000 2.042 28 L HA -0.227 4.145 4.340 0.053 0.000 0.210 28 L C 1.978 178.797 176.870 -0.085 0.000 1.076 28 L CA 1.304 56.090 54.840 -0.091 0.000 0.749 28 L CB -0.435 41.586 42.059 -0.065 0.000 0.893 28 L HN 0.009 nan 8.230 nan 0.000 0.432 29 D N -0.987 119.373 120.400 -0.068 0.000 2.183 29 D HA -0.159 4.513 4.640 0.053 0.000 0.203 29 D C 2.207 178.473 176.300 -0.056 0.000 0.969 29 D CA 1.054 55.020 54.000 -0.056 0.000 0.842 29 D CB -0.403 40.369 40.800 -0.047 0.000 0.957 29 D HN 0.355 nan 8.370 nan 0.000 0.484 30 C N 1.006 120.270 119.300 -0.059 0.000 2.422 30 C HA -0.085 4.407 4.460 0.053 0.000 0.279 30 C C 1.986 176.945 174.990 -0.052 0.000 1.305 30 C CA 0.698 59.686 59.018 -0.049 0.000 1.757 30 C CB -0.710 27.003 27.740 -0.045 0.000 1.962 30 C HN 0.223 nan 8.230 nan 0.000 0.499 31 Q N 0.126 119.875 119.800 -0.085 0.000 2.365 31 Q HA 0.154 4.526 4.340 0.053 0.000 0.203 31 Q C 0.629 176.570 176.000 -0.098 0.000 0.929 31 Q CA 0.194 55.930 55.803 -0.112 0.000 0.948 31 Q CB -0.412 28.171 28.738 -0.258 0.000 1.043 31 Q HN 0.693 nan 8.270 nan 0.000 0.505 32 R N 0.248 120.707 120.500 -0.070 0.000 3.416 32 R HA -0.192 4.180 4.340 0.053 0.000 0.263 32 R C 0.687 176.954 176.300 -0.056 0.000 1.053 32 R CA 0.253 56.323 56.100 -0.049 0.000 0.705 32 R CB -2.250 28.033 30.300 -0.029 0.000 1.124 32 R HN 0.277 nan 8.270 nan 0.000 0.444 33 L N -0.445 120.729 121.223 -0.081 0.000 2.313 33 L HA -0.029 4.343 4.340 0.053 0.000 0.214 33 L C 0.822 177.670 176.870 -0.037 0.000 1.119 33 L CA 0.929 55.726 54.840 -0.073 0.000 0.809 33 L CB -0.176 41.816 42.059 -0.112 0.000 0.933 33 L HN 0.296 nan 8.230 nan 0.000 0.449 34 D N 0.548 120.928 120.400 -0.034 0.000 2.699 34 D HA -0.194 4.478 4.640 0.053 0.000 0.239 34 D C -0.647 175.645 176.300 -0.013 0.000 1.136 34 D CA 0.626 54.614 54.000 -0.020 0.000 0.668 34 D CB -0.891 39.901 40.800 -0.013 0.000 1.060 34 D HN 0.145 nan 8.370 nan 0.000 0.429 35 L N -0.430 120.784 121.223 -0.016 0.000 2.371 35 L HA 0.674 5.046 4.340 0.053 0.000 0.262 35 L C 0.721 177.587 176.870 -0.006 0.000 1.006 35 L CA -0.645 54.193 54.840 -0.004 0.000 0.818 35 L CB 2.204 44.266 42.059 0.004 0.000 1.354 35 L HN 0.154 nan 8.230 nan 0.000 0.415 36 T N -2.701 111.856 114.554 0.004 0.000 2.942 36 T HA 0.456 4.838 4.350 0.053 0.000 0.289 36 T C -2.313 172.400 174.700 0.021 0.000 1.044 36 T CA -2.048 60.055 62.100 0.005 0.000 1.023 36 T CB 2.107 70.979 68.868 0.007 0.000 1.123 36 T HN 0.229 nan 8.240 nan 0.000 0.512 37 P HA -0.006 nan 4.420 nan 0.000 0.216 37 P C -1.556 175.788 177.300 0.073 0.000 1.153 37 P CA 1.215 64.337 63.100 0.038 0.000 0.858 37 P CB -1.183 30.528 31.700 0.017 0.000 0.789 38 P HA -0.146 nan 4.420 nan 0.000 0.218 38 P C 1.119 178.473 177.300 0.089 0.000 1.148 38 P CA 1.428 64.593 63.100 0.109 0.000 0.822 38 P CB -0.388 31.359 31.700 0.079 0.000 0.784 39 D N -0.760 119.671 120.400 0.052 0.000 2.097 39 D HA -0.106 4.566 4.640 0.053 0.000 0.195 39 D C 2.006 178.327 176.300 0.035 0.000 0.989 39 D CA 1.116 55.133 54.000 0.029 0.000 0.827 39 D CB -0.774 40.039 40.800 0.021 0.000 0.966 39 D HN 0.005 nan 8.370 nan 0.000 0.456 40 V N 0.931 120.884 119.914 0.065 0.000 2.407 40 V HA -0.237 3.915 4.120 0.053 0.000 0.248 40 V C 2.394 178.541 176.094 0.089 0.000 1.055 40 V CA 1.607 63.958 62.300 0.085 0.000 1.049 40 V CB -0.771 31.123 31.823 0.119 0.000 0.662 40 V HN 0.389 nan 8.190 nan 0.000 0.455 41 H N -0.020 119.050 119.070 -0.000 0.000 2.352 41 H HA -0.162 4.428 4.556 0.057 0.000 0.299 41 H C 2.286 177.585 175.328 -0.048 0.000 1.097 41 H CA 1.979 58.019 56.048 -0.014 0.000 1.311 41 H CB 0.234 29.998 29.762 0.004 0.000 1.377 41 H HN 0.286 nan 8.280 nan 0.000 0.504 42 V N 1.444 121.264 119.914 -0.156 0.000 2.261 42 V HA -0.292 3.860 4.120 0.053 0.000 0.246 42 V C 2.907 178.894 176.094 -0.178 0.000 1.047 42 V CA 1.771 63.943 62.300 -0.212 0.000 1.015 42 V CB -0.641 31.108 31.823 -0.123 0.000 0.642 42 V HN 0.385 nan 8.190 nan 0.000 0.446 43 L N -0.204 120.933 121.223 -0.144 0.000 2.042 43 L HA -0.248 4.124 4.340 0.053 0.000 0.210 43 L C 2.606 179.236 176.870 -0.400 0.000 1.076 43 L CA 2.117 56.837 54.840 -0.200 0.000 0.749 43 L CB -0.670 41.307 42.059 -0.136 0.000 0.893 43 L HN 0.334 nan 8.230 nan 0.000 0.432 44 K N 0.632 120.758 120.400 -0.457 0.000 2.057 44 K HA -0.180 4.172 4.320 0.053 0.000 0.207 44 K C 2.149 178.623 176.600 -0.211 0.000 1.049 44 K CA 1.295 57.293 56.287 -0.482 0.000 0.931 44 K CB -0.071 32.363 32.500 -0.109 0.000 0.714 44 K HN 0.224 nan 8.250 nan 0.000 0.440 45 L N 0.714 121.839 121.223 -0.163 0.000 2.056 45 L HA -0.167 4.205 4.340 0.053 0.000 0.207 45 L C 2.379 179.171 176.870 -0.131 0.000 1.078 45 L CA 1.053 55.816 54.840 -0.128 0.000 0.749 45 L CB -0.349 41.604 42.059 -0.176 0.000 0.901 45 L HN 0.227 nan 8.230 nan 0.000 0.433 46 I N -0.400 120.077 120.570 -0.155 0.000 2.286 46 I HA -0.281 3.921 4.170 0.053 0.000 0.248 46 I C 2.299 178.353 176.117 -0.105 0.000 1.115 46 I CA 1.089 62.306 61.300 -0.139 0.000 1.392 46 I CB -0.355 37.570 38.000 -0.125 0.000 1.065 46 I HN 0.293 nan 8.210 nan 0.000 0.418 47 D N 1.135 121.470 120.400 -0.109 0.000 2.084 47 D HA -0.198 4.474 4.640 0.053 0.000 0.194 47 D C 2.074 178.371 176.300 -0.004 0.000 0.990 47 D CA 1.534 55.514 54.000 -0.032 0.000 0.826 47 D CB 0.039 40.823 40.800 -0.026 0.000 0.971 47 D HN 0.349 nan 8.370 nan 0.000 0.453 48 E N -0.524 119.665 120.200 -0.018 0.000 2.152 48 E HA -0.072 4.310 4.350 0.053 0.000 0.192 48 E C 0.990 177.583 176.600 -0.013 0.000 0.983 48 E CA 0.561 56.964 56.400 0.005 0.000 0.818 48 E CB 0.122 29.829 29.700 0.011 0.000 0.758 48 E HN 0.402 nan 8.360 nan 0.000 0.467 49 Q N 0.752 120.524 119.800 -0.045 0.000 2.182 49 Q HA 0.160 4.532 4.340 0.053 0.000 0.305 49 Q C -0.565 175.368 176.000 -0.111 0.000 0.880 49 Q CA -0.332 55.433 55.803 -0.064 0.000 1.131 49 Q CB 0.722 29.418 28.738 -0.071 0.000 1.237 49 Q HN 0.032 nan 8.270 nan 0.000 0.447 50 R N 0.470 120.914 120.500 -0.094 0.000 2.504 50 R HA -0.088 4.284 4.340 0.053 0.000 0.302 50 R C 0.765 176.892 176.300 -0.288 0.000 0.893 50 R CA 1.841 57.851 56.100 -0.149 0.000 1.138 50 R CB -0.220 30.092 30.300 0.019 0.000 0.880 50 R HN 0.631 nan 8.270 nan 0.000 0.415 51 G N 3.471 111.839 108.800 -0.721 0.000 2.176 51 G HA2 -0.264 3.728 3.960 0.053 0.000 0.232 51 G HA3 -0.264 3.728 3.960 0.053 0.000 0.232 51 G C 0.246 174.897 174.900 -0.415 0.000 0.986 51 G CA 0.101 44.718 45.100 -0.805 0.000 0.643 51 G HN 0.697 nan 8.290 nan 0.000 0.522 52 L N 0.371 121.409 121.223 -0.308 0.000 2.473 52 L HA 0.660 5.032 4.340 0.053 0.000 0.268 52 L C 0.463 177.229 176.870 -0.174 0.000 1.215 52 L CA -0.232 54.497 54.840 -0.184 0.000 0.823 52 L CB 0.328 42.303 42.059 -0.140 0.000 1.099 52 L HN 0.398 nan 8.230 nan 0.000 0.483 53 N N 1.915 120.549 118.700 -0.109 0.000 2.463 53 N HA 0.151 4.923 4.740 0.053 0.000 0.270 53 N C 0.489 175.955 175.510 -0.074 0.000 1.205 53 N CA -0.616 52.384 53.050 -0.082 0.000 0.974 53 N CB 1.082 39.538 38.487 -0.050 0.000 1.197 53 N HN 0.904 nan 8.380 nan 0.000 0.504 54 L N -0.459 120.730 121.223 -0.056 0.000 2.056 54 L HA -0.201 4.171 4.340 0.053 0.000 0.207 54 L C 1.829 178.673 176.870 -0.043 0.000 1.078 54 L CA 1.583 56.394 54.840 -0.049 0.000 0.749 54 L CB -0.287 41.752 42.059 -0.033 0.000 0.901 54 L HN 0.632 nan 8.230 nan 0.000 0.433 55 Q N -0.451 119.328 119.800 -0.035 0.000 2.084 55 Q HA -0.246 4.126 4.340 0.053 0.000 0.202 55 Q C 1.794 177.774 176.000 -0.033 0.000 0.978 55 Q CA 1.877 57.663 55.803 -0.029 0.000 0.844 55 Q CB -0.325 28.400 28.738 -0.022 0.000 0.898 55 Q HN 0.420 nan 8.270 nan 0.000 0.426 56 D N -0.127 120.248 120.400 -0.040 0.000 2.084 56 D HA -0.153 4.519 4.640 0.053 0.000 0.194 56 D C 1.722 177.991 176.300 -0.052 0.000 0.990 56 D CA 0.711 54.686 54.000 -0.043 0.000 0.826 56 D CB -0.136 40.634 40.800 -0.049 0.000 0.971 56 D HN 0.188 nan 8.370 nan 0.000 0.453 57 L N 0.649 121.831 121.223 -0.068 0.000 2.043 57 L HA -0.036 4.336 4.340 0.053 0.000 0.212 57 L C 2.315 179.141 176.870 -0.073 0.000 1.075 57 L CA 2.554 57.343 54.840 -0.085 0.000 0.752 57 L CB -1.146 40.854 42.059 -0.099 0.000 0.891 57 L HN 0.153 nan 8.230 nan 0.000 0.432 58 G N -0.975 107.792 108.800 -0.054 0.000 2.440 58 G HA2 -0.272 3.720 3.960 0.053 0.000 0.218 58 G HA3 -0.272 3.720 3.960 0.053 0.000 0.218 58 G C 1.754 176.637 174.900 -0.028 0.000 1.154 58 G CA 0.835 45.911 45.100 -0.040 0.000 0.767 58 G HN 0.412 nan 8.290 nan 0.000 0.552 59 R N -0.068 120.417 120.500 -0.024 0.000 2.081 59 R HA -0.062 4.310 4.340 0.053 0.000 0.235 59 R C 2.821 179.117 176.300 -0.008 0.000 1.131 59 R CA 1.514 57.606 56.100 -0.013 0.000 0.960 59 R CB -0.334 29.958 30.300 -0.013 0.000 0.856 59 R HN 0.451 nan 8.270 nan 0.000 0.436 60 Q N -0.389 119.400 119.800 -0.018 0.000 2.224 60 Q HA -0.053 4.319 4.340 0.053 0.000 0.203 60 Q C 1.995 178.004 176.000 0.015 0.000 0.970 60 Q CA 0.855 56.655 55.803 -0.005 0.000 0.865 60 Q CB 0.094 28.816 28.738 -0.027 0.000 0.922 60 Q HN 0.274 nan 8.270 nan 0.000 0.445 61 M N -0.461 119.126 119.600 -0.022 0.000 2.296 61 M HA -0.070 4.442 4.480 0.053 0.000 0.265 61 M C 0.975 177.314 176.300 0.066 0.000 1.064 61 M CA 0.506 55.812 55.300 0.009 0.000 1.109 61 M CB -0.940 31.629 32.600 -0.053 0.000 1.396 61 M HN 0.271 nan 8.290 nan 0.000 0.430 67 L N 0.862 122.084 121.223 -0.002 0.000 2.179 67 L HA 0.155 4.527 4.340 0.053 0.000 0.208 67 L C 1.929 178.797 176.870 -0.003 0.000 1.096 67 L CA 1.474 56.314 54.840 -0.001 0.000 0.779 67 L CB -0.211 41.850 42.059 0.003 0.000 0.922 67 L HN 0.506 nan 8.230 nan 0.000 0.443 68 I N -1.088 119.478 120.570 -0.007 0.000 2.406 68 I HA -0.171 4.031 4.170 0.053 0.000 0.249 68 I C 2.159 178.265 176.117 -0.018 0.000 1.122 68 I CA 1.020 62.311 61.300 -0.015 0.000 1.431 68 I CB -1.314 36.672 38.000 -0.023 0.000 1.087 68 I HN 0.227 nan 8.210 nan 0.000 0.424 69 T N 1.070 115.615 114.554 -0.015 0.000 2.788 69 T HA -0.151 4.231 4.350 0.053 0.000 0.268 69 T C 2.014 176.708 174.700 -0.009 0.000 1.044 69 T CA 1.071 63.164 62.100 -0.013 0.000 1.139 69 T CB -0.153 68.709 68.868 -0.010 0.000 0.867 69 T HN 0.336 nan 8.240 nan 0.000 0.454 70 R N 1.052 121.548 120.500 -0.007 0.000 2.073 70 R HA -0.032 4.340 4.340 0.053 0.000 0.234 70 R C 2.566 178.863 176.300 -0.005 0.000 1.134 70 R CA 1.249 57.347 56.100 -0.004 0.000 0.952 70 R CB -0.222 30.077 30.300 -0.002 0.000 0.850 70 R HN 0.337 nan 8.270 nan 0.000 0.433 71 K N 0.329 120.725 120.400 -0.007 0.000 2.057 71 K HA -0.055 4.297 4.320 0.053 0.000 0.206 71 K C 2.119 178.711 176.600 -0.012 0.000 1.050 71 K CA 0.880 57.162 56.287 -0.008 0.000 0.935 71 K CB 0.014 32.509 32.500 -0.008 0.000 0.715 71 K HN 0.034 nan 8.250 nan 0.000 0.439 72 I N 1.101 121.660 120.570 -0.018 0.000 2.264 72 I HA -0.276 3.926 4.170 0.053 0.000 0.248 72 I C 2.327 178.438 176.117 -0.009 0.000 1.111 72 I CA 1.432 62.719 61.300 -0.020 0.000 1.382 72 I CB -0.795 37.189 38.000 -0.026 0.000 1.060 72 I HN 0.220 nan 8.210 nan 0.000 0.418 73 R N 0.712 121.208 120.500 -0.006 0.000 2.092 73 R HA -0.193 4.179 4.340 0.053 0.000 0.231 73 R C 2.291 178.591 176.300 0.001 0.000 1.119 73 R CA 1.489 57.588 56.100 -0.001 0.000 0.970 73 R CB -0.117 30.182 30.300 -0.001 0.000 0.864 73 R HN 0.446 nan 8.270 nan 0.000 0.440 74 E N 0.635 120.834 120.200 -0.000 0.000 2.058 74 E HA -0.227 4.155 4.350 0.053 0.000 0.194 74 E C 1.939 178.541 176.600 0.003 0.000 0.997 74 E CA 1.360 57.761 56.400 0.001 0.000 0.801 74 E CB -0.154 29.546 29.700 0.000 0.000 0.746 74 E HN 0.389 nan 8.360 nan 0.000 0.450 75 L N 0.647 121.871 121.223 0.001 0.000 2.083 75 L HA -0.165 4.207 4.340 0.053 0.000 0.209 75 L C 2.617 179.492 176.870 0.009 0.000 1.083 75 L CA 1.386 56.228 54.840 0.004 0.000 0.752 75 L CB -0.426 41.631 42.059 -0.003 0.000 0.899 75 L HN 0.207 nan 8.230 nan 0.000 0.433 76 E N 0.157 120.362 120.200 0.008 0.000 2.051 76 E HA -0.185 4.197 4.350 0.053 0.000 0.192 76 E C 2.224 178.831 176.600 0.013 0.000 0.991 76 E CA 1.129 57.537 56.400 0.014 0.000 0.799 76 E CB -0.337 29.371 29.700 0.013 0.000 0.748 76 E HN 0.555 nan 8.360 nan 0.000 0.449 77 G N 0.875 109.681 108.800 0.009 0.000 2.462 77 G HA2 -0.264 3.728 3.960 0.053 0.000 0.220 77 G HA3 -0.264 3.728 3.960 0.053 0.000 0.220 77 G C 1.452 176.357 174.900 0.009 0.000 1.121 77 G CA 0.318 45.423 45.100 0.008 0.000 0.758 77 G HN 0.112 nan 8.290 nan 0.000 0.559 78 R N -0.395 120.111 120.500 0.010 0.000 2.320 78 R HA 0.110 4.482 4.340 0.053 0.000 0.211 78 R C 0.860 177.170 176.300 0.016 0.000 0.931 78 R CA 0.191 56.298 56.100 0.012 0.000 1.071 78 R CB -0.096 30.211 30.300 0.012 0.000 1.025 78 R HN 0.284 nan 8.270 nan 0.000 0.495 79 N N 0.462 119.173 118.700 0.017 0.000 2.721 79 N HA -0.191 4.581 4.740 0.053 0.000 0.249 79 N C 0.065 175.591 175.510 0.027 0.000 1.072 79 N CA 0.450 53.513 53.050 0.021 0.000 0.710 79 N CB -0.897 37.601 38.487 0.018 0.000 0.993 79 N HN 0.305 nan 8.380 nan 0.000 0.547 80 L N -2.201 119.038 121.223 0.028 0.000 2.408 80 L HA 0.242 4.614 4.340 0.053 0.000 0.215 80 L C 0.427 177.320 176.870 0.038 0.000 1.081 80 L CA 0.362 55.222 54.840 0.034 0.000 0.840 80 L CB 0.257 42.334 42.059 0.029 0.000 1.002 80 L HN 0.019 nan 8.230 nan 0.000 0.468 81 V N 0.634 120.569 119.914 0.035 0.000 2.735 81 V HA 0.418 4.570 4.120 0.053 0.000 0.310 81 V C -0.465 175.666 176.094 0.061 0.000 1.061 81 V CA -0.714 61.613 62.300 0.044 0.000 0.913 81 V CB 2.152 33.987 31.823 0.019 0.000 1.005 81 V HN 0.312 nan 8.190 nan 0.000 0.428 82 R N 3.466 124.029 120.500 0.105 0.000 2.854 82 R HA 0.840 5.212 4.340 0.053 0.000 0.271 82 R C -0.626 175.783 176.300 0.181 0.000 0.996 82 R CA -1.002 55.166 56.100 0.113 0.000 0.961 82 R CB 2.278 32.630 30.300 0.087 0.000 1.182 82 R HN 0.544 nan 8.270 nan 0.000 0.479 95 L N 2.346 123.323 121.223 -0.411 0.000 2.346 95 L HA 0.741 5.113 4.340 0.053 0.000 0.274 95 L C -1.097 175.391 176.870 -0.638 0.000 1.007 95 L CA -0.667 53.992 54.840 -0.301 0.000 0.818 95 L CB 0.991 42.941 42.059 -0.181 0.000 1.284 95 L HN 0.505 nan 8.230 nan 0.000 0.424 96 F N 1.602 121.543 119.950 -0.014 0.000 2.601 96 F HA 0.480 5.039 4.527 0.054 0.000 0.309 96 F C -0.255 175.540 175.800 -0.009 0.000 1.089 96 F CA -0.707 57.288 58.000 -0.010 0.000 0.940 96 F CB 1.597 40.595 39.000 -0.004 0.000 1.273 96 F HN 0.136 nan 8.300 nan 0.000 0.450 97 L N 2.306 123.629 121.223 0.167 0.000 2.380 97 L HA 0.344 4.716 4.340 0.053 0.000 0.273 97 L C 0.765 177.704 176.870 0.114 0.000 1.138 97 L CA -0.445 54.459 54.840 0.107 0.000 0.832 97 L CB 1.109 43.216 42.059 0.081 0.000 1.124 97 L HN 0.836 nan 8.230 nan 0.000 0.454 98 T N -2.105 112.497 114.554 0.081 0.000 2.732 98 T HA 0.051 4.433 4.350 0.053 0.000 0.287 98 T C 0.838 175.570 174.700 0.054 0.000 0.993 98 T CA -0.725 61.410 62.100 0.057 0.000 0.966 98 T CB 0.905 69.799 68.868 0.043 0.000 1.047 98 T HN 0.502 nan 8.240 nan 0.000 0.527 99 D N 0.387 120.810 120.400 0.038 0.000 2.117 99 D HA -0.078 4.594 4.640 0.053 0.000 0.197 99 D C 2.054 178.380 176.300 0.044 0.000 0.987 99 D CA 1.377 55.399 54.000 0.037 0.000 0.829 99 D CB -0.209 40.605 40.800 0.024 0.000 0.961 99 D HN 0.706 nan 8.370 nan 0.000 0.460 100 E N 0.245 120.470 120.200 0.041 0.000 2.106 100 E HA -0.060 4.322 4.350 0.053 0.000 0.192 100 E C 2.178 178.814 176.600 0.060 0.000 0.984 100 E CA 1.127 57.555 56.400 0.046 0.000 0.806 100 E CB -0.460 29.262 29.700 0.037 0.000 0.750 100 E HN 0.292 nan 8.360 nan 0.000 0.458 101 G N 0.582 109.419 108.800 0.062 0.000 2.402 101 G HA2 -0.219 3.773 3.960 0.053 0.000 0.216 101 G HA3 -0.219 3.773 3.960 0.053 0.000 0.216 101 G C 1.525 176.490 174.900 0.109 0.000 1.162 101 G CA 0.548 45.692 45.100 0.074 0.000 0.777 101 G HN 0.114 nan 8.290 nan 0.000 0.539 102 L N 0.797 122.081 121.223 0.102 0.000 1.989 102 L HA -0.109 4.263 4.340 0.053 0.000 0.211 102 L C 3.428 180.365 176.870 0.112 0.000 1.071 102 L CA 1.300 56.214 54.840 0.123 0.000 0.749 102 L CB -0.444 41.668 42.059 0.089 0.000 0.890 102 L HN 0.293 nan 8.230 nan 0.000 0.431 103 A N -0.281 122.588 122.820 0.082 0.000 1.902 103 A HA -0.229 4.123 4.320 0.053 0.000 0.217 103 A C 2.299 179.946 177.584 0.105 0.000 1.181 103 A CA 1.811 53.889 52.037 0.069 0.000 0.623 103 A CB -0.720 18.314 19.000 0.057 0.000 0.818 103 A HN 0.422 nan 8.150 nan 0.000 0.443 104 I N -1.556 119.086 120.570 0.120 0.000 2.439 104 I HA -0.204 3.998 4.170 0.053 0.000 0.251 104 I C 2.438 178.650 176.117 0.159 0.000 1.139 104 I CA 1.428 62.807 61.300 0.131 0.000 1.438 104 I CB -0.259 37.795 38.000 0.089 0.000 1.085 104 I HN 0.630 nan 8.210 nan 0.000 0.427 105 H N 0.938 120.047 119.070 0.065 0.000 2.326 105 H HA -0.155 4.433 4.556 0.052 0.000 0.301 105 H C 2.280 177.651 175.328 0.072 0.000 1.081 105 H CA 1.555 57.638 56.048 0.059 0.000 1.334 105 H CB 0.065 29.855 29.762 0.047 0.000 1.385 105 H HN 0.306 nan 8.280 nan 0.000 0.504 106 L N -0.253 120.880 121.223 -0.151 0.000 2.079 106 L HA -0.228 4.144 4.340 0.053 0.000 0.210 106 L C 2.683 179.530 176.870 -0.039 0.000 1.081 106 L CA 1.633 56.366 54.840 -0.178 0.000 0.752 106 L CB -0.636 41.372 42.059 -0.086 0.000 0.896 106 L HN 0.454 nan 8.230 nan 0.000 0.433 107 H N -0.706 118.330 119.070 -0.057 0.000 2.363 107 H HA -0.116 4.472 4.556 0.053 0.000 0.301 107 H C 2.293 177.608 175.328 -0.022 0.000 1.074 107 H CA 0.890 56.920 56.048 -0.028 0.000 1.354 107 H CB 0.270 30.028 29.762 -0.007 0.000 1.397 107 H HN 0.346 nan 8.280 nan 0.000 0.516 108 A N 1.075 123.966 122.820 0.118 0.000 1.917 108 A HA -0.211 4.141 4.320 0.053 0.000 0.219 108 A C 2.194 179.810 177.584 0.053 0.000 1.182 108 A CA 1.858 53.933 52.037 0.063 0.000 0.633 108 A CB -0.316 18.741 19.000 0.095 0.000 0.819 108 A HN 0.469 nan 8.150 nan 0.000 0.448 109 E N -0.588 119.611 120.200 -0.001 0.000 2.077 109 E HA -0.162 4.220 4.350 0.053 0.000 0.193 109 E C 1.952 178.563 176.600 0.018 0.000 0.989 109 E CA 0.960 57.350 56.400 -0.018 0.000 0.800 109 E CB -0.551 29.068 29.700 -0.135 0.000 0.746 109 E HN 0.482 nan 8.360 nan 0.000 0.452 110 L N 1.036 122.276 121.223 0.028 0.000 2.042 110 L HA -0.131 4.241 4.340 0.053 0.000 0.210 110 L C 2.220 179.132 176.870 0.069 0.000 1.076 110 L CA 1.313 56.181 54.840 0.047 0.000 0.749 110 L CB -0.494 41.593 42.059 0.047 0.000 0.893 110 L HN 0.070 nan 8.230 nan 0.000 0.432 111 I N -1.603 119.017 120.570 0.084 0.000 2.202 111 I HA -0.332 3.870 4.170 0.053 0.000 0.242 111 I C 2.475 178.618 176.117 0.044 0.000 1.091 111 I CA 1.480 62.811 61.300 0.051 0.000 1.368 111 I CB -0.279 37.732 38.000 0.019 0.000 1.058 111 I HN 0.358 nan 8.210 nan 0.000 0.410 112 M N 0.292 119.931 119.600 0.065 0.000 2.080 112 M HA -0.239 4.273 4.480 0.053 0.000 0.260 112 M C 2.421 178.845 176.300 0.206 0.000 1.068 112 M CA 1.993 57.367 55.300 0.124 0.000 1.109 112 M CB -0.472 32.198 32.600 0.117 0.000 1.342 112 M HN 0.079 nan 8.290 nan 0.000 0.405 113 S N -0.420 115.359 115.700 0.131 0.000 2.356 113 S HA -0.169 4.333 4.470 0.053 0.000 0.223 113 S C 2.152 176.828 174.600 0.128 0.000 1.032 113 S CA 1.715 59.993 58.200 0.130 0.000 1.005 113 S CB -0.389 62.855 63.200 0.073 0.000 0.867 113 S HN 0.627 nan 8.310 nan 0.000 0.449 114 R N 0.205 120.752 120.500 0.077 0.000 2.081 114 R HA -0.055 4.317 4.340 0.053 0.000 0.235 114 R C 2.092 178.400 176.300 0.014 0.000 1.131 114 R CA 1.654 57.783 56.100 0.047 0.000 0.960 114 R CB -0.445 29.874 30.300 0.031 0.000 0.856 114 R HN 0.338 nan 8.270 nan 0.000 0.436 115 V N 0.248 120.148 119.914 -0.023 0.000 2.407 115 V HA -0.241 3.911 4.120 0.053 0.000 0.248 115 V C 1.779 177.736 176.094 -0.228 0.000 1.055 115 V CA 2.147 64.365 62.300 -0.137 0.000 1.049 115 V CB -0.574 31.125 31.823 -0.206 0.000 0.662 115 V HN 0.457 nan 8.190 nan 0.000 0.455 116 H N -0.338 118.683 119.070 -0.082 0.000 2.357 116 H HA -0.110 4.472 4.556 0.044 0.000 0.301 116 H C 2.208 177.473 175.328 -0.105 0.000 1.082 116 H CA 1.596 57.554 56.048 -0.151 0.000 1.342 116 H CB -0.137 29.635 29.762 0.017 0.000 1.389 116 H HN 0.383 nan 8.280 nan 0.000 0.511 117 D N 0.702 121.187 120.400 0.142 0.000 2.116 117 D HA -0.155 4.517 4.640 0.053 0.000 0.193 117 D C 1.867 178.198 176.300 0.052 0.000 0.998 117 D CA 1.320 55.403 54.000 0.138 0.000 0.836 117 D CB -0.226 40.636 40.800 0.104 0.000 0.951 117 D HN 0.537 nan 8.370 nan 0.000 0.449 118 E N -0.192 119.999 120.200 -0.015 0.000 2.150 118 E HA -0.136 4.246 4.350 0.053 0.000 0.193 118 E C 2.057 178.606 176.600 -0.085 0.000 0.985 118 E CA 0.159 56.540 56.400 -0.032 0.000 0.814 118 E CB -0.059 29.621 29.700 -0.033 0.000 0.752 118 E HN 0.118 nan 8.360 nan 0.000 0.466 119 L N 0.009 121.099 121.223 -0.221 0.000 2.017 119 L HA -0.152 4.220 4.340 0.053 0.000 0.208 119 L C 1.700 178.386 176.870 -0.307 0.000 1.073 119 L CA 1.769 56.382 54.840 -0.380 0.000 0.745 119 L CB -0.267 41.362 42.059 -0.717 0.000 0.894 119 L HN 0.066 nan 8.230 nan 0.000 0.432 120 F N -1.151 118.817 119.950 0.030 0.000 2.743 120 F HA 0.185 4.724 4.527 0.020 0.000 0.297 120 F C 2.306 178.116 175.800 0.016 0.000 1.131 120 F CA 0.200 58.217 58.000 0.027 0.000 1.426 120 F CB -0.526 38.501 39.000 0.044 0.000 1.116 120 F HN 0.154 nan 8.300 nan 0.000 0.583 121 A N 1.297 124.199 122.820 0.136 0.000 1.958 121 A HA -0.186 4.166 4.320 0.053 0.000 0.221 121 A C -0.304 177.319 177.584 0.065 0.000 1.178 121 A CA 1.622 53.711 52.037 0.086 0.000 0.642 121 A CB -1.875 17.153 19.000 0.046 0.000 0.816 121 A HN 0.229 nan 8.150 nan 0.000 0.453 122 P HA 0.109 nan 4.420 nan 0.000 0.237 122 P C -0.324 177.003 177.300 0.046 0.000 1.178 122 P CA 0.376 63.498 63.100 0.035 0.000 0.766 122 P CB 0.016 31.725 31.700 0.015 0.000 0.876 123 L N 0.100 121.367 121.223 0.073 0.000 2.307 123 L HA 0.274 4.646 4.340 0.053 0.000 0.282 123 L C 1.111 178.009 176.870 0.047 0.000 1.051 123 L CA -0.219 54.659 54.840 0.063 0.000 0.804 123 L CB 0.618 42.729 42.059 0.088 0.000 1.197 123 L HN -0.108 nan 8.230 nan 0.000 0.431 124 T N 0.065 114.637 114.554 0.029 0.000 2.766 124 T HA 0.231 4.613 4.350 0.053 0.000 0.295 124 T C -1.864 172.844 174.700 0.014 0.000 1.024 124 T CA -1.334 60.778 62.100 0.020 0.000 1.018 124 T CB 0.565 69.441 68.868 0.012 0.000 1.002 124 T HN 0.418 nan 8.240 nan 0.000 0.532 125 P HA -0.105 nan 4.420 nan 0.000 0.216 125 P C 1.762 179.058 177.300 -0.008 0.000 1.153 125 P CA 0.436 63.535 63.100 -0.001 0.000 0.858 125 P CB -0.157 31.542 31.700 -0.001 0.000 0.789 126 V N -0.015 119.896 119.914 -0.005 0.000 2.358 126 V HA -0.252 3.900 4.120 0.053 0.000 0.246 126 V C 2.063 178.154 176.094 -0.006 0.000 1.047 126 V CA 1.978 64.273 62.300 -0.009 0.000 1.035 126 V CB -0.879 30.939 31.823 -0.008 0.000 0.658 126 V HN 0.096 nan 8.190 nan 0.000 0.452 127 E N -0.647 119.554 120.200 0.001 0.000 2.077 127 E HA -0.288 4.094 4.350 0.053 0.000 0.193 127 E C 2.274 178.872 176.600 -0.003 0.000 0.989 127 E CA 1.693 58.097 56.400 0.007 0.000 0.800 127 E CB -0.174 29.537 29.700 0.018 0.000 0.746 127 E HN 0.702 nan 8.360 nan 0.000 0.452 128 Q N 0.172 119.963 119.800 -0.015 0.000 2.061 128 Q HA -0.178 4.194 4.340 0.053 0.000 0.204 128 Q C 2.286 178.244 176.000 -0.069 0.000 0.984 128 Q CA 1.446 57.213 55.803 -0.060 0.000 0.846 128 Q CB -0.214 28.485 28.738 -0.065 0.000 0.902 128 Q HN 0.253 nan 8.270 nan 0.000 0.421 129 A N 0.416 123.212 122.820 -0.039 0.000 1.933 129 A HA -0.162 4.190 4.320 0.053 0.000 0.218 129 A C 2.224 179.812 177.584 0.007 0.000 1.175 129 A CA 1.785 53.807 52.037 -0.025 0.000 0.628 129 A CB -0.758 18.229 19.000 -0.023 0.000 0.814 129 A HN 0.324 nan 8.150 nan 0.000 0.444 130 T N 0.113 114.673 114.554 0.011 0.000 2.746 130 T HA -0.127 4.255 4.350 0.053 0.000 0.267 130 T C 1.827 176.560 174.700 0.055 0.000 1.039 130 T CA 1.485 63.613 62.100 0.046 0.000 1.142 130 T CB -0.351 68.534 68.868 0.028 0.000 0.866 130 T HN 0.300 nan 8.240 nan 0.000 0.444 131 L N 1.529 122.757 121.223 0.009 0.000 2.046 131 L HA -0.027 4.345 4.340 0.053 0.000 0.208 131 L C 2.455 179.307 176.870 -0.030 0.000 1.077 131 L CA 1.427 56.261 54.840 -0.009 0.000 0.747 131 L CB -0.912 41.131 42.059 -0.027 0.000 0.896 131 L HN 0.075 nan 8.230 nan 0.000 0.432 132 V N -0.327 119.557 119.914 -0.050 0.000 2.282 132 V HA -0.386 3.766 4.120 0.053 0.000 0.249 132 V C 2.587 178.680 176.094 -0.001 0.000 1.057 132 V CA 2.204 64.476 62.300 -0.046 0.000 1.032 132 V CB -1.021 30.771 31.823 -0.051 0.000 0.645 132 V HN 0.720 nan 8.190 nan 0.000 0.447 133 H N -0.147 118.899 119.070 -0.041 0.000 2.321 133 H HA -0.097 4.494 4.556 0.059 0.000 0.300 133 H C 1.998 177.314 175.328 -0.019 0.000 1.087 133 H CA 1.957 57.989 56.048 -0.027 0.000 1.319 133 H CB -0.275 29.472 29.762 -0.024 0.000 1.379 133 H HN 0.347 nan 8.280 nan 0.000 0.501 134 L N -0.321 120.792 121.223 -0.183 0.000 2.056 134 L HA -0.128 4.244 4.340 0.053 0.000 0.207 134 L C 2.550 179.326 176.870 -0.158 0.000 1.078 134 L CA 0.907 55.621 54.840 -0.210 0.000 0.749 134 L CB -0.390 41.633 42.059 -0.060 0.000 0.901 134 L HN 0.291 nan 8.230 nan 0.000 0.433 135 L N -0.392 120.775 121.223 -0.093 0.000 2.083 135 L HA -0.241 4.131 4.340 0.053 0.000 0.209 135 L C 2.219 179.045 176.870 -0.074 0.000 1.083 135 L CA 1.244 56.049 54.840 -0.059 0.000 0.752 135 L CB -0.531 41.511 42.059 -0.028 0.000 0.899 135 L HN 0.275 nan 8.230 nan 0.000 0.433 136 D N -0.455 119.885 120.400 -0.100 0.000 2.117 136 D HA -0.233 4.439 4.640 0.053 0.000 0.198 136 D C 2.194 178.425 176.300 -0.116 0.000 0.982 136 D CA 1.036 54.983 54.000 -0.088 0.000 0.828 136 D CB 0.147 40.907 40.800 -0.068 0.000 0.967 136 D HN 0.104 nan 8.370 nan 0.000 0.464 137 Q N -0.329 119.339 119.800 -0.221 0.000 2.084 137 Q HA -0.089 4.283 4.340 0.053 0.000 0.202 137 Q C 2.169 178.112 176.000 -0.096 0.000 0.978 137 Q CA 1.495 57.182 55.803 -0.194 0.000 0.844 137 Q CB -0.756 27.791 28.738 -0.319 0.000 0.898 137 Q HN 0.374 nan 8.270 nan 0.000 0.426 138 C N -0.368 118.881 119.300 -0.086 0.000 2.393 138 C HA -0.168 4.324 4.460 0.053 0.000 0.276 138 C C 2.581 177.554 174.990 -0.027 0.000 1.215 138 C CA 0.980 59.974 59.018 -0.041 0.000 1.743 138 C CB -1.227 26.494 27.740 -0.033 0.000 2.044 138 C HN 0.563 nan 8.230 nan 0.000 0.464 139 L N 0.495 121.699 121.223 -0.032 0.000 2.056 139 L HA -0.114 4.258 4.340 0.053 0.000 0.207 139 L C 2.808 179.668 176.870 -0.016 0.000 1.078 139 L CA 1.476 56.304 54.840 -0.020 0.000 0.749 139 L CB -0.627 41.421 42.059 -0.018 0.000 0.901 139 L HN 0.352 nan 8.230 nan 0.000 0.433 140 A N -0.323 122.485 122.820 -0.021 0.000 2.070 140 A HA -0.123 4.228 4.320 0.053 0.000 0.220 140 A C 2.201 179.782 177.584 -0.006 0.000 1.159 140 A CA 1.534 53.564 52.037 -0.012 0.000 0.656 140 A CB -0.503 18.489 19.000 -0.013 0.000 0.800 140 A HN 0.430 nan 8.150 nan 0.000 0.453 141 A N -1.349 121.467 122.820 -0.006 0.000 2.251 141 A HA 0.232 4.583 4.320 0.053 0.000 0.209 141 A C 1.106 178.690 177.584 -0.000 0.000 1.187 141 A CA 0.041 52.078 52.037 0.001 0.000 0.823 141 A CB -0.076 18.929 19.000 0.008 0.000 0.846 141 A HN 0.477 nan 8.150 nan 0.000 0.486 142 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 142 Q HA 0.000 4.372 4.340 0.053 0.000 0.214 142 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 142 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 142 Q HN 0.000 nan 8.270 nan 0.000 0.481