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 1lnw_1_B DATA FIRST_RESID 3 DATA SEQUENCE YPVNPDLXPA LXAVFQHVRT RIQSELDCQR LDLTPPDVHV LKLIDEQRGL DATA SEQUENCE NLQDLGRQXC RDKALITRKI RELEGRNLVR REXXXXXXRS FQLFLTDEGL DATA SEQUENCE AIHQHAEAIX SRVHDELFAP LTPVEQATLV HLLDQCLAAQ PLEDI 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.902 175.900 0.004 0.000 1.272 3 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 3 Y CB 0.000 38.463 38.460 0.004 0.000 1.050 4 P HA 0.148 nan 4.420 nan 0.000 0.268 4 P C -1.042 176.293 177.300 0.059 0.000 1.208 4 P CA -0.491 62.658 63.100 0.082 0.000 0.777 4 P CB 0.875 32.608 31.700 0.055 0.000 0.875 5 V N 3.245 123.185 119.914 0.042 0.000 2.364 5 V HA 0.164 4.285 4.120 0.001 0.000 0.272 5 V C 0.010 176.113 176.094 0.015 0.000 1.036 5 V CA -0.896 61.422 62.300 0.030 0.000 0.880 5 V CB 0.585 32.426 31.823 0.031 0.000 0.991 5 V HN 0.564 nan 8.190 nan 0.000 0.460 6 N N 8.004 126.707 118.700 0.006 0.000 2.434 6 N HA 0.133 4.874 4.740 0.001 0.000 0.268 6 N C -1.607 173.906 175.510 0.006 0.000 1.256 6 N CA -0.968 52.082 53.050 0.001 0.000 0.914 6 N CB 1.701 40.184 38.487 -0.007 0.000 1.088 6 N HN 0.491 nan 8.380 nan 0.000 0.478 7 P HA -0.060 nan 4.420 nan 0.000 0.221 7 P C 0.075 177.379 177.300 0.007 0.000 1.145 7 P CA 1.049 64.153 63.100 0.007 0.000 0.795 7 P CB 0.367 32.070 31.700 0.006 0.000 0.775 8 D N -1.674 118.730 120.400 0.006 0.000 2.350 8 D HA 0.054 4.694 4.640 0.001 0.000 0.213 8 D C 0.944 177.250 176.300 0.011 0.000 1.031 8 D CA -0.059 53.946 54.000 0.007 0.000 0.861 8 D CB -0.152 40.650 40.800 0.005 0.000 0.926 8 D HN 0.118 nan 8.370 nan 0.000 0.520 12 A N 0.277 123.113 122.820 0.027 0.000 1.873 12 A HA 0.071 4.392 4.320 0.001 0.000 0.215 12 A C 1.209 178.823 177.584 0.049 0.000 1.186 12 A CA 0.932 52.987 52.037 0.030 0.000 0.616 12 A CB -0.850 18.166 19.000 0.026 0.000 0.823 12 A HN 0.202 nan 8.150 nan 0.000 0.442 16 V N 0.239 120.200 119.914 0.078 0.000 2.343 16 V HA -0.161 3.960 4.120 0.001 0.000 0.247 16 V C 2.145 178.274 176.094 0.059 0.000 1.051 16 V CA 2.500 64.829 62.300 0.048 0.000 1.036 16 V CB -0.902 30.944 31.823 0.039 0.000 0.654 16 V HN 0.592 nan 8.190 nan 0.000 0.451 17 F N 0.792 120.748 119.950 0.009 0.000 2.095 17 F HA -0.286 4.241 4.527 0.001 0.000 0.298 17 F C 2.667 178.463 175.800 -0.006 0.000 1.104 17 F CA 2.485 60.485 58.000 0.001 0.000 1.232 17 F CB -0.305 38.701 39.000 0.009 0.000 0.987 17 F HN 0.145 nan 8.300 nan 0.000 0.475 18 Q N -0.961 118.955 119.800 0.193 0.000 2.084 18 Q HA -0.327 4.014 4.340 0.001 0.000 0.202 18 Q C 2.245 178.230 176.000 -0.025 0.000 0.978 18 Q CA 2.039 57.904 55.803 0.104 0.000 0.844 18 Q CB -0.541 28.275 28.738 0.130 0.000 0.898 18 Q HN 0.674 nan 8.270 nan 0.000 0.426 19 H N -0.286 118.729 119.070 -0.092 0.000 2.319 19 H HA -0.111 4.447 4.556 0.003 0.000 0.299 19 H C 1.876 177.083 175.328 -0.202 0.000 1.092 19 H CA 2.098 58.068 56.048 -0.130 0.000 1.302 19 H CB -0.226 29.458 29.762 -0.130 0.000 1.373 19 H HN 0.117 nan 8.280 nan 0.000 0.497 20 V N 1.100 120.829 119.914 -0.308 0.000 2.295 20 V HA -0.242 3.878 4.120 0.001 0.000 0.246 20 V C 2.774 178.623 176.094 -0.408 0.000 1.049 20 V CA 2.142 64.183 62.300 -0.432 0.000 1.024 20 V CB -0.589 30.948 31.823 -0.477 0.000 0.648 20 V HN 0.440 nan 8.190 nan 0.000 0.447 21 R N 0.526 120.769 120.500 -0.428 0.000 2.083 21 R HA -0.192 4.148 4.340 0.001 0.000 0.237 21 R C 2.499 178.674 176.300 -0.208 0.000 1.137 21 R CA 2.395 58.304 56.100 -0.318 0.000 0.951 21 R CB -0.767 29.367 30.300 -0.276 0.000 0.851 21 R HN 0.727 nan 8.270 nan 0.000 0.434 22 T N -0.903 113.528 114.554 -0.205 0.000 2.821 22 T HA -0.041 4.310 4.350 0.001 0.000 0.267 22 T C 1.989 176.566 174.700 -0.205 0.000 1.046 22 T CA 0.515 62.515 62.100 -0.166 0.000 1.139 22 T CB -0.172 68.616 68.868 -0.134 0.000 0.871 22 T HN 0.134 nan 8.240 nan 0.000 0.454 23 R N 0.938 121.248 120.500 -0.318 0.000 2.075 23 R HA 0.218 4.558 4.340 0.001 0.000 0.232 23 R C 2.524 178.712 176.300 -0.186 0.000 1.126 23 R CA 0.947 56.873 56.100 -0.290 0.000 0.963 23 R CB -0.909 29.143 30.300 -0.415 0.000 0.858 23 R HN 0.487 nan 8.270 nan 0.000 0.435 24 I N 0.905 121.366 120.570 -0.182 0.000 2.179 24 I HA -0.311 3.860 4.170 0.001 0.000 0.242 24 I C 2.692 178.758 176.117 -0.084 0.000 1.088 24 I CA 1.298 62.529 61.300 -0.115 0.000 1.357 24 I CB -0.262 37.674 38.000 -0.106 0.000 1.051 24 I HN 0.110 nan 8.210 nan 0.000 0.409 25 Q N 0.665 120.412 119.800 -0.088 0.000 2.030 25 Q HA -0.238 4.102 4.340 0.001 0.000 0.204 25 Q C 2.336 178.301 176.000 -0.057 0.000 0.986 25 Q CA 2.555 58.322 55.803 -0.060 0.000 0.843 25 Q CB -0.459 28.246 28.738 -0.055 0.000 0.904 25 Q HN 0.341 nan 8.270 nan 0.000 0.420 26 S N -0.663 114.994 115.700 -0.072 0.000 2.370 26 S HA -0.229 4.241 4.470 0.001 0.000 0.226 26 S C 1.826 176.393 174.600 -0.054 0.000 1.033 26 S CA 1.630 59.792 58.200 -0.062 0.000 1.011 26 S CB -0.400 62.755 63.200 -0.075 0.000 0.852 26 S HN 0.503 nan 8.310 nan 0.000 0.457 27 E N 0.692 120.856 120.200 -0.060 0.000 2.106 27 E HA 0.017 4.368 4.350 0.001 0.000 0.192 27 E C 1.988 178.564 176.600 -0.039 0.000 0.984 27 E CA 0.970 57.342 56.400 -0.047 0.000 0.806 27 E CB -0.287 29.384 29.700 -0.048 0.000 0.750 27 E HN 0.550 nan 8.360 nan 0.000 0.458 28 L N 0.590 121.790 121.223 -0.039 0.000 2.046 28 L HA -0.189 4.152 4.340 0.001 0.000 0.208 28 L C 1.826 178.673 176.870 -0.039 0.000 1.077 28 L CA 1.216 56.035 54.840 -0.035 0.000 0.747 28 L CB -0.364 41.680 42.059 -0.026 0.000 0.896 28 L HN 0.127 nan 8.230 nan 0.000 0.432 29 D N -0.557 119.821 120.400 -0.036 0.000 2.144 29 D HA -0.160 4.480 4.640 0.001 0.000 0.199 29 D C 2.259 178.539 176.300 -0.034 0.000 0.984 29 D CA 1.254 55.234 54.000 -0.033 0.000 0.834 29 D CB -0.310 40.472 40.800 -0.030 0.000 0.955 29 D HN 0.369 nan 8.370 nan 0.000 0.465 30 C N 0.541 119.820 119.300 -0.035 0.000 2.435 30 C HA -0.041 4.420 4.460 0.001 0.000 0.279 30 C C 2.231 177.199 174.990 -0.036 0.000 1.321 30 C CA 0.403 59.402 59.018 -0.032 0.000 1.752 30 C CB -0.654 27.069 27.740 -0.029 0.000 1.959 30 C HN 0.379 nan 8.230 nan 0.000 0.500 31 Q N -0.254 119.519 119.800 -0.046 0.000 2.320 31 Q HA 0.140 4.480 4.340 0.001 0.000 0.201 31 Q C 0.209 176.156 176.000 -0.087 0.000 0.910 31 Q CA -0.056 55.708 55.803 -0.066 0.000 0.946 31 Q CB 0.031 28.724 28.738 -0.076 0.000 1.062 31 Q HN 0.559 nan 8.270 nan 0.000 0.503 32 R N 0.379 120.840 120.500 -0.064 0.000 3.322 32 R HA -0.187 4.154 4.340 0.001 0.000 0.253 32 R C 0.436 176.691 176.300 -0.075 0.000 0.987 32 R CA 0.139 56.204 56.100 -0.059 0.000 0.666 32 R CB -1.808 28.461 30.300 -0.051 0.000 1.072 32 R HN 0.317 nan 8.270 nan 0.000 0.447 33 L N -0.385 120.791 121.223 -0.080 0.000 2.558 33 L HA 0.036 4.377 4.340 0.001 0.000 0.225 33 L C 0.743 177.590 176.870 -0.040 0.000 1.128 33 L CA 0.455 55.247 54.840 -0.082 0.000 0.868 33 L CB -0.103 41.904 42.059 -0.086 0.000 1.006 33 L HN 0.352 nan 8.230 nan 0.000 0.454 34 D N 1.253 121.635 120.400 -0.031 0.000 2.697 34 D HA -0.215 4.426 4.640 0.001 0.000 0.235 34 D C -0.721 175.576 176.300 -0.005 0.000 1.167 34 D CA 0.743 54.733 54.000 -0.016 0.000 0.656 34 D CB -0.905 39.887 40.800 -0.014 0.000 1.025 34 D HN 0.200 nan 8.370 nan 0.000 0.419 35 L N -0.462 120.759 121.223 -0.003 0.000 2.376 35 L HA 0.681 5.022 4.340 0.001 0.000 0.258 35 L C 0.721 177.597 176.870 0.010 0.000 1.013 35 L CA -0.603 54.243 54.840 0.011 0.000 0.822 35 L CB 2.212 44.284 42.059 0.022 0.000 1.388 35 L HN 0.192 nan 8.230 nan 0.000 0.413 36 T N -3.212 111.354 114.554 0.020 0.000 2.950 36 T HA 0.456 4.807 4.350 0.001 0.000 0.288 36 T C -2.329 172.391 174.700 0.033 0.000 1.035 36 T CA -2.035 60.077 62.100 0.020 0.000 1.028 36 T CB 2.087 70.970 68.868 0.026 0.000 1.109 36 T HN 0.234 nan 8.240 nan 0.000 0.514 37 P HA 0.002 nan 4.420 nan 0.000 0.216 37 P C -1.571 175.785 177.300 0.094 0.000 1.153 37 P CA 1.164 64.284 63.100 0.034 0.000 0.858 37 P CB -1.044 30.653 31.700 -0.005 0.000 0.789 38 P HA -0.144 nan 4.420 nan 0.000 0.217 38 P C 1.110 178.485 177.300 0.124 0.000 1.150 38 P CA 1.448 64.638 63.100 0.149 0.000 0.832 38 P CB -0.399 31.367 31.700 0.109 0.000 0.787 39 D N -0.842 119.608 120.400 0.084 0.000 2.117 39 D HA -0.112 4.529 4.640 0.001 0.000 0.197 39 D C 2.042 178.401 176.300 0.098 0.000 0.987 39 D CA 1.047 55.088 54.000 0.069 0.000 0.829 39 D CB -0.869 39.962 40.800 0.051 0.000 0.961 39 D HN -0.020 nan 8.370 nan 0.000 0.460 40 V N 0.839 120.822 119.914 0.115 0.000 2.287 40 V HA -0.280 3.841 4.120 0.001 0.000 0.248 40 V C 2.393 178.610 176.094 0.204 0.000 1.053 40 V CA 1.900 64.287 62.300 0.145 0.000 1.027 40 V CB -0.703 31.184 31.823 0.107 0.000 0.646 40 V HN 0.391 nan 8.190 nan 0.000 0.447 41 H N -0.694 118.420 119.070 0.074 0.000 2.319 41 H HA -0.162 4.395 4.556 0.002 0.000 0.299 41 H C 2.338 177.698 175.328 0.052 0.000 1.092 41 H CA 1.768 57.859 56.048 0.073 0.000 1.302 41 H CB 0.191 30.001 29.762 0.080 0.000 1.373 41 H HN 0.246 nan 8.280 nan 0.000 0.497 42 V N 1.210 121.153 119.914 0.049 0.000 2.295 42 V HA -0.279 3.842 4.120 0.001 0.000 0.246 42 V C 2.706 178.784 176.094 -0.028 0.000 1.049 42 V CA 1.688 63.953 62.300 -0.058 0.000 1.024 42 V CB -0.464 31.335 31.823 -0.040 0.000 0.648 42 V HN 0.414 nan 8.190 nan 0.000 0.447 43 L N -0.255 120.982 121.223 0.024 0.000 2.083 43 L HA -0.220 4.121 4.340 0.001 0.000 0.209 43 L C 2.554 179.335 176.870 -0.149 0.000 1.083 43 L CA 1.932 56.761 54.840 -0.020 0.000 0.752 43 L CB -0.643 41.467 42.059 0.085 0.000 0.899 43 L HN 0.333 nan 8.230 nan 0.000 0.433 44 K N 0.254 120.657 120.400 0.005 0.000 2.057 44 K HA -0.166 4.155 4.320 0.001 0.000 0.206 44 K C 2.142 178.726 176.600 -0.028 0.000 1.050 44 K CA 1.044 57.346 56.287 0.024 0.000 0.935 44 K CB 0.114 32.764 32.500 0.249 0.000 0.715 44 K HN 0.146 nan 8.250 nan 0.000 0.439 45 L N 1.165 122.387 121.223 -0.003 0.000 2.093 45 L HA -0.125 4.216 4.340 0.001 0.000 0.208 45 L C 2.286 179.113 176.870 -0.073 0.000 1.085 45 L CA 1.444 56.267 54.840 -0.030 0.000 0.755 45 L CB -0.692 41.323 42.059 -0.073 0.000 0.904 45 L HN 0.308 nan 8.230 nan 0.000 0.435 46 I N -0.164 120.344 120.570 -0.103 0.000 2.252 46 I HA -0.290 3.881 4.170 0.001 0.000 0.245 46 I C 2.234 178.283 176.117 -0.114 0.000 1.102 46 I CA 1.377 62.608 61.300 -0.115 0.000 1.385 46 I CB -0.209 37.725 38.000 -0.110 0.000 1.064 46 I HN 0.238 nan 8.210 nan 0.000 0.414 47 D N 1.002 121.295 120.400 -0.178 0.000 2.097 47 D HA -0.213 4.427 4.640 0.001 0.000 0.197 47 D C 1.991 178.249 176.300 -0.070 0.000 0.984 47 D CA 1.388 55.285 54.000 -0.172 0.000 0.826 47 D CB 0.102 40.643 40.800 -0.431 0.000 0.973 47 D HN 0.255 nan 8.370 nan 0.000 0.460 48 E N -0.917 119.250 120.200 -0.055 0.000 2.427 48 E HA 0.010 4.361 4.350 0.001 0.000 0.196 48 E C 0.253 176.851 176.600 -0.004 0.000 1.028 48 E CA 0.360 56.757 56.400 -0.004 0.000 0.864 48 E CB 0.277 29.989 29.700 0.021 0.000 0.813 48 E HN 0.383 nan 8.360 nan 0.000 0.514 49 Q N 1.396 121.183 119.800 -0.023 0.000 2.965 49 Q HA 0.142 4.483 4.340 0.001 0.000 0.288 49 Q C -1.057 174.918 176.000 -0.041 0.000 0.974 49 Q CA -0.395 55.394 55.803 -0.024 0.000 0.849 49 Q CB 0.834 29.552 28.738 -0.033 0.000 1.280 49 Q HN 0.147 nan 8.270 nan 0.000 0.441 50 R N -0.321 120.175 120.500 -0.005 0.000 2.583 50 R HA 0.165 4.506 4.340 0.001 0.000 0.274 50 R C 0.680 176.961 176.300 -0.032 0.000 0.998 50 R CA 1.144 57.258 56.100 0.024 0.000 1.081 50 R CB -0.133 30.236 30.300 0.114 0.000 0.940 50 R HN 0.598 nan 8.270 nan 0.000 0.413 51 G N 1.566 110.237 108.800 -0.215 0.000 2.159 51 G HA2 -0.288 3.673 3.960 0.001 0.000 0.256 51 G HA3 -0.288 3.673 3.960 0.001 0.000 0.256 51 G C -0.007 174.724 174.900 -0.281 0.000 0.977 51 G CA 0.073 44.984 45.100 -0.315 0.000 0.652 51 G HN 0.613 nan 8.290 nan 0.000 0.531 52 L N 1.807 122.883 121.223 -0.245 0.000 2.559 52 L HA 0.448 4.789 4.340 0.001 0.000 0.282 52 L C 0.649 177.419 176.870 -0.166 0.000 1.232 52 L CA 0.326 55.068 54.840 -0.163 0.000 0.885 52 L CB 0.199 42.177 42.059 -0.136 0.000 1.131 52 L HN 0.630 nan 8.230 nan 0.000 0.498 53 N N 3.210 121.854 118.700 -0.095 0.000 2.485 53 N HA 0.291 5.032 4.740 0.001 0.000 0.280 53 N C 0.733 176.221 175.510 -0.037 0.000 1.205 53 N CA -0.714 52.305 53.050 -0.051 0.000 0.959 53 N CB 0.486 38.968 38.487 -0.008 0.000 1.206 53 N HN 0.581 nan 8.380 nan 0.000 0.545 54 L N -0.920 120.297 121.223 -0.011 0.000 2.043 54 L HA -0.251 4.090 4.340 0.001 0.000 0.212 54 L C 2.558 179.413 176.870 -0.024 0.000 1.075 54 L CA 1.739 56.564 54.840 -0.024 0.000 0.752 54 L CB -0.476 41.570 42.059 -0.022 0.000 0.891 54 L HN 0.769 nan 8.230 nan 0.000 0.432 55 Q N -0.178 119.617 119.800 -0.009 0.000 2.124 55 Q HA -0.221 4.119 4.340 0.001 0.000 0.202 55 Q C 1.659 177.647 176.000 -0.020 0.000 0.977 55 Q CA 1.769 57.566 55.803 -0.011 0.000 0.850 55 Q CB 0.124 28.862 28.738 0.000 0.000 0.901 55 Q HN 0.501 nan 8.270 nan 0.000 0.429 56 D N 0.548 120.933 120.400 -0.025 0.000 2.117 56 D HA -0.151 4.490 4.640 0.001 0.000 0.198 56 D C 1.952 178.228 176.300 -0.041 0.000 0.982 56 D CA 0.662 54.645 54.000 -0.030 0.000 0.828 56 D CB -0.252 40.528 40.800 -0.034 0.000 0.967 56 D HN 0.236 nan 8.370 nan 0.000 0.464 57 L N 1.328 122.519 121.223 -0.053 0.000 2.012 57 L HA -0.038 4.303 4.340 0.001 0.000 0.210 57 L C 2.210 179.040 176.870 -0.066 0.000 1.073 57 L CA 2.199 56.996 54.840 -0.071 0.000 0.748 57 L CB -1.006 41.005 42.059 -0.079 0.000 0.891 57 L HN 0.055 nan 8.230 nan 0.000 0.431 58 G N -0.812 107.959 108.800 -0.048 0.000 2.440 58 G HA2 -0.290 3.670 3.960 0.001 0.000 0.218 58 G HA3 -0.290 3.670 3.960 0.001 0.000 0.218 58 G C 1.746 176.627 174.900 -0.032 0.000 1.154 58 G CA 0.935 46.012 45.100 -0.039 0.000 0.767 58 G HN 0.425 nan 8.290 nan 0.000 0.552 59 R N 0.185 120.669 120.500 -0.026 0.000 2.081 59 R HA 0.022 4.363 4.340 0.001 0.000 0.235 59 R C 1.703 177.994 176.300 -0.015 0.000 1.131 59 R CA 0.776 56.866 56.100 -0.017 0.000 0.960 59 R CB -0.246 30.047 30.300 -0.013 0.000 0.856 59 R HN 0.468 nan 8.270 nan 0.000 0.436 63 R N 1.834 122.327 120.500 -0.012 0.000 2.795 63 R HA 0.450 4.791 4.340 0.001 0.000 0.275 63 R C -0.670 175.622 176.300 -0.014 0.000 0.981 63 R CA -0.298 55.796 56.100 -0.011 0.000 0.917 63 R CB 1.389 31.683 30.300 -0.011 0.000 1.202 63 R HN 0.618 nan 8.270 nan 0.000 0.469 64 D N 2.074 122.466 120.400 -0.012 0.000 2.362 64 D HA -0.042 4.599 4.640 0.001 0.000 0.242 64 D C 0.885 177.175 176.300 -0.017 0.000 1.132 64 D CA -0.357 53.635 54.000 -0.013 0.000 0.907 64 D CB 1.213 42.007 40.800 -0.011 0.000 1.195 64 D HN 0.354 nan 8.370 nan 0.000 0.429 65 K N 1.881 122.270 120.400 -0.017 0.000 2.074 65 K HA -0.251 4.070 4.320 0.001 0.000 0.209 65 K C 1.748 178.333 176.600 -0.025 0.000 1.048 65 K CA 1.750 58.024 56.287 -0.022 0.000 0.926 65 K CB -1.351 31.138 32.500 -0.019 0.000 0.713 65 K HN 0.513 nan 8.250 nan 0.000 0.444 66 A N 2.215 125.022 122.820 -0.021 0.000 1.883 66 A HA -0.118 4.202 4.320 0.001 0.000 0.217 66 A C 2.453 180.024 177.584 -0.022 0.000 1.186 66 A CA 1.685 53.709 52.037 -0.022 0.000 0.624 66 A CB -0.766 18.224 19.000 -0.017 0.000 0.822 66 A HN 0.407 nan 8.150 nan 0.000 0.444 67 L N -0.647 120.565 121.223 -0.018 0.000 2.056 67 L HA -0.120 4.221 4.340 0.001 0.000 0.207 67 L C 2.195 179.053 176.870 -0.021 0.000 1.078 67 L CA 1.172 56.002 54.840 -0.016 0.000 0.749 67 L CB -0.210 41.842 42.059 -0.011 0.000 0.901 67 L HN 0.301 nan 8.230 nan 0.000 0.433 68 I N -0.144 120.410 120.570 -0.026 0.000 2.315 68 I HA -0.232 3.939 4.170 0.001 0.000 0.248 68 I C 2.489 178.583 176.117 -0.038 0.000 1.117 68 I CA 1.403 62.683 61.300 -0.033 0.000 1.404 68 I CB -1.591 36.386 38.000 -0.038 0.000 1.071 68 I HN 0.286 nan 8.210 nan 0.000 0.419 69 T N 0.932 115.461 114.554 -0.041 0.000 2.684 69 T HA -0.177 4.174 4.350 0.001 0.000 0.267 69 T C 2.086 176.759 174.700 -0.045 0.000 1.036 69 T CA 1.355 63.424 62.100 -0.051 0.000 1.148 69 T CB -0.175 68.660 68.868 -0.055 0.000 0.863 69 T HN 0.314 nan 8.240 nan 0.000 0.436 70 R N 0.746 121.226 120.500 -0.034 0.000 2.081 70 R HA -0.044 4.297 4.340 0.001 0.000 0.235 70 R C 2.517 178.804 176.300 -0.023 0.000 1.131 70 R CA 1.270 57.353 56.100 -0.027 0.000 0.960 70 R CB -0.204 30.084 30.300 -0.020 0.000 0.856 70 R HN 0.154 nan 8.270 nan 0.000 0.436 71 K N 1.158 121.546 120.400 -0.021 0.000 2.057 71 K HA -0.095 4.226 4.320 0.001 0.000 0.207 71 K C 1.783 178.371 176.600 -0.019 0.000 1.049 71 K CA 1.359 57.636 56.287 -0.016 0.000 0.931 71 K CB -0.201 32.290 32.500 -0.015 0.000 0.714 71 K HN 0.010 nan 8.250 nan 0.000 0.440 72 I N 0.875 121.427 120.570 -0.029 0.000 2.315 72 I HA -0.154 4.017 4.170 0.001 0.000 0.248 72 I C 2.427 178.527 176.117 -0.028 0.000 1.117 72 I CA 1.179 62.460 61.300 -0.031 0.000 1.404 72 I CB -0.895 37.078 38.000 -0.045 0.000 1.071 72 I HN 0.322 nan 8.210 nan 0.000 0.419 73 R N 0.856 121.336 120.500 -0.033 0.000 2.096 73 R HA -0.212 4.129 4.340 0.001 0.000 0.235 73 R C 2.236 178.526 176.300 -0.017 0.000 1.127 73 R CA 1.653 57.734 56.100 -0.031 0.000 0.968 73 R CB -0.083 30.195 30.300 -0.036 0.000 0.861 73 R HN 0.440 nan 8.270 nan 0.000 0.440 74 E N 0.463 120.655 120.200 -0.013 0.000 2.047 74 E HA -0.180 4.170 4.350 0.001 0.000 0.191 74 E C 1.997 178.597 176.600 -0.000 0.000 0.987 74 E CA 0.990 57.386 56.400 -0.006 0.000 0.799 74 E CB -0.068 29.630 29.700 -0.004 0.000 0.752 74 E HN 0.382 nan 8.360 nan 0.000 0.449 75 L N 0.713 121.936 121.223 -0.000 0.000 2.131 75 L HA -0.151 4.190 4.340 0.001 0.000 0.210 75 L C 2.462 179.338 176.870 0.011 0.000 1.092 75 L CA 1.185 56.029 54.840 0.007 0.000 0.759 75 L CB -0.360 41.702 42.059 0.006 0.000 0.903 75 L HN 0.196 nan 8.230 nan 0.000 0.435 76 E N 0.177 120.380 120.200 0.005 0.000 2.047 76 E HA -0.153 4.198 4.350 0.001 0.000 0.191 76 E C 2.246 178.853 176.600 0.011 0.000 0.987 76 E CA 1.045 57.451 56.400 0.010 0.000 0.799 76 E CB -0.316 29.386 29.700 0.002 0.000 0.752 76 E HN 0.527 nan 8.360 nan 0.000 0.449 77 G N 1.027 109.830 108.800 0.004 0.000 2.462 77 G HA2 -0.258 3.702 3.960 0.001 0.000 0.220 77 G HA3 -0.258 3.702 3.960 0.001 0.000 0.220 77 G C 1.452 176.357 174.900 0.009 0.000 1.121 77 G CA 0.302 45.405 45.100 0.005 0.000 0.758 77 G HN 0.096 nan 8.290 nan 0.000 0.559 78 R N -0.377 120.130 120.500 0.011 0.000 2.317 78 R HA 0.093 4.433 4.340 0.001 0.000 0.208 78 R C 0.834 177.146 176.300 0.020 0.000 0.914 78 R CA 0.293 56.401 56.100 0.014 0.000 1.060 78 R CB -0.053 30.256 30.300 0.014 0.000 1.015 78 R HN 0.304 nan 8.270 nan 0.000 0.498 79 N N 0.394 119.107 118.700 0.022 0.000 2.754 79 N HA -0.179 4.561 4.740 0.001 0.000 0.248 79 N C -0.003 175.528 175.510 0.035 0.000 1.093 79 N CA 0.473 53.540 53.050 0.028 0.000 0.699 79 N CB -1.080 37.422 38.487 0.025 0.000 1.016 79 N HN 0.299 nan 8.380 nan 0.000 0.552 80 L N -2.177 119.068 121.223 0.037 0.000 2.537 80 L HA 0.346 4.687 4.340 0.001 0.000 0.224 80 L C 0.308 177.206 176.870 0.048 0.000 1.065 80 L CA 0.236 55.103 54.840 0.045 0.000 0.860 80 L CB 0.448 42.533 42.059 0.044 0.000 1.086 80 L HN 0.027 nan 8.230 nan 0.000 0.482 81 V N 0.231 120.170 119.914 0.042 0.000 3.007 81 V HA 0.481 4.601 4.120 0.001 0.000 0.311 81 V C -0.826 175.304 176.094 0.060 0.000 1.120 81 V CA -0.731 61.597 62.300 0.048 0.000 0.980 81 V CB 2.483 34.319 31.823 0.021 0.000 1.033 81 V HN 0.313 nan 8.190 nan 0.000 0.429 82 R N 2.412 122.970 120.500 0.096 0.000 2.725 82 R HA 0.775 5.116 4.340 0.001 0.000 0.277 82 R C -1.136 175.253 176.300 0.148 0.000 0.987 82 R CA -0.980 55.188 56.100 0.112 0.000 0.901 82 R CB 2.251 32.627 30.300 0.128 0.000 1.207 82 R HN 0.614 nan 8.270 nan 0.000 0.463 83 R N 1.274 121.854 120.500 0.133 0.000 2.540 83 R HA 0.416 4.757 4.340 0.001 0.000 0.287 83 R C -0.630 175.830 176.300 0.267 0.000 0.980 83 R CA -0.775 55.426 56.100 0.169 0.000 0.966 83 R CB 1.754 32.120 30.300 0.110 0.000 1.106 83 R HN 0.777 nan 8.270 nan 0.000 0.480 92 S N -0.509 115.134 115.700 -0.095 0.000 2.569 92 S HA 0.694 5.164 4.470 0.001 0.000 0.280 92 S C -0.853 173.695 174.600 -0.086 0.000 1.111 92 S CA -0.714 57.494 58.200 0.012 0.000 0.887 92 S CB 1.622 64.842 63.200 0.032 0.000 1.095 92 S HN 0.050 nan 8.310 nan 0.000 0.476 93 F N 1.502 121.438 119.950 -0.023 0.000 2.408 93 F HA 0.469 4.996 4.527 0.001 0.000 0.344 93 F C 0.935 176.693 175.800 -0.070 0.000 1.112 93 F CA -0.530 57.456 58.000 -0.024 0.000 1.096 93 F CB 1.353 40.344 39.000 -0.015 0.000 1.129 93 F HN 0.565 nan 8.300 nan 0.000 0.486 94 Q N 3.273 123.098 119.800 0.042 0.000 2.259 94 Q HA 0.591 4.931 4.340 0.001 0.000 0.246 94 Q C -0.964 174.845 176.000 -0.318 0.000 0.920 94 Q CA -0.696 54.990 55.803 -0.194 0.000 0.895 94 Q CB 1.807 30.365 28.738 -0.301 0.000 1.220 94 Q HN 0.553 nan 8.270 nan 0.000 0.439 95 L N 2.368 123.299 121.223 -0.486 0.000 2.307 95 L HA 0.584 4.925 4.340 0.001 0.000 0.284 95 L C -0.857 175.629 176.870 -0.640 0.000 1.023 95 L CA -0.485 54.131 54.840 -0.374 0.000 0.810 95 L CB 0.596 42.538 42.059 -0.195 0.000 1.231 95 L HN 0.520 nan 8.230 nan 0.000 0.423 96 F N 2.005 121.960 119.950 0.007 0.000 2.576 96 F HA 0.478 5.005 4.527 0.001 0.000 0.313 96 F C -0.318 175.478 175.800 -0.006 0.000 1.078 96 F CA -0.941 57.058 58.000 -0.002 0.000 0.921 96 F CB 1.836 40.839 39.000 0.006 0.000 1.232 96 F HN 0.127 nan 8.300 nan 0.000 0.459 97 L N 1.574 122.906 121.223 0.181 0.000 2.395 97 L HA 0.450 4.790 4.340 0.001 0.000 0.269 97 L C 0.694 177.629 176.870 0.107 0.000 1.133 97 L CA -0.163 54.736 54.840 0.098 0.000 0.812 97 L CB 1.160 43.247 42.059 0.048 0.000 1.125 97 L HN 0.819 nan 8.230 nan 0.000 0.452 98 T N -2.066 112.536 114.554 0.080 0.000 2.814 98 T HA 0.119 4.469 4.350 0.001 0.000 0.284 98 T C 0.915 175.648 174.700 0.054 0.000 0.998 98 T CA -0.417 61.720 62.100 0.062 0.000 0.935 98 T CB 0.542 69.442 68.868 0.053 0.000 1.167 98 T HN 0.647 nan 8.240 nan 0.000 0.545 99 D N -0.424 120.000 120.400 0.041 0.000 2.144 99 D HA -0.175 4.466 4.640 0.001 0.000 0.199 99 D C 1.709 178.039 176.300 0.051 0.000 0.984 99 D CA 1.297 55.320 54.000 0.040 0.000 0.834 99 D CB 0.001 40.818 40.800 0.028 0.000 0.955 99 D HN 0.785 nan 8.370 nan 0.000 0.465 100 E N -0.366 119.865 120.200 0.052 0.000 2.106 100 E HA -0.110 4.241 4.350 0.001 0.000 0.192 100 E C 2.083 178.731 176.600 0.079 0.000 0.984 100 E CA 0.990 57.427 56.400 0.061 0.000 0.806 100 E CB -0.234 29.496 29.700 0.051 0.000 0.750 100 E HN 0.345 nan 8.360 nan 0.000 0.458 101 G N 1.111 109.956 108.800 0.075 0.000 2.418 101 G HA2 -0.240 3.721 3.960 0.001 0.000 0.217 101 G HA3 -0.240 3.721 3.960 0.001 0.000 0.217 101 G C 1.553 176.527 174.900 0.122 0.000 1.158 101 G CA 0.539 45.692 45.100 0.088 0.000 0.771 101 G HN 0.177 nan 8.290 nan 0.000 0.545 102 L N 0.520 121.807 121.223 0.107 0.000 2.046 102 L HA -0.040 4.300 4.340 0.001 0.000 0.208 102 L C 3.408 180.359 176.870 0.136 0.000 1.077 102 L CA 1.050 55.969 54.840 0.132 0.000 0.747 102 L CB -0.369 41.742 42.059 0.088 0.000 0.896 102 L HN 0.314 nan 8.230 nan 0.000 0.432 103 A N -0.072 122.806 122.820 0.097 0.000 1.873 103 A HA -0.201 4.120 4.320 0.001 0.000 0.215 103 A C 2.180 179.846 177.584 0.137 0.000 1.186 103 A CA 1.510 53.588 52.037 0.069 0.000 0.616 103 A CB -0.612 18.434 19.000 0.077 0.000 0.823 103 A HN 0.249 nan 8.150 nan 0.000 0.442 104 I N -0.724 119.963 120.570 0.194 0.000 2.163 104 I HA -0.252 3.918 4.170 0.001 0.000 0.243 104 I C 2.350 178.585 176.117 0.198 0.000 1.085 104 I CA 2.145 63.582 61.300 0.228 0.000 1.347 104 I CB -0.427 37.658 38.000 0.141 0.000 1.044 104 I HN 0.629 nan 8.210 nan 0.000 0.408 105 H N -0.222 118.901 119.070 0.088 0.000 2.352 105 H HA -0.238 4.319 4.556 0.001 0.000 0.299 105 H C 2.153 177.513 175.328 0.054 0.000 1.097 105 H CA 2.168 58.255 56.048 0.066 0.000 1.311 105 H CB -0.131 29.661 29.762 0.050 0.000 1.377 105 H HN 0.278 nan 8.280 nan 0.000 0.504 106 Q N -0.551 119.160 119.800 -0.149 0.000 2.170 106 Q HA -0.133 4.208 4.340 0.001 0.000 0.203 106 Q C 2.077 177.962 176.000 -0.193 0.000 0.976 106 Q CA 1.614 57.271 55.803 -0.244 0.000 0.858 106 Q CB -0.330 28.318 28.738 -0.149 0.000 0.907 106 Q HN 0.656 nan 8.270 nan 0.000 0.433 107 H N -0.913 118.107 119.070 -0.084 0.000 2.293 107 H HA -0.060 4.497 4.556 0.001 0.000 0.300 107 H C 1.730 177.016 175.328 -0.069 0.000 1.082 107 H CA 1.620 57.635 56.048 -0.055 0.000 1.308 107 H CB -0.346 29.401 29.762 -0.023 0.000 1.375 107 H HN 0.396 nan 8.280 nan 0.000 0.495 108 A N 0.934 123.796 122.820 0.070 0.000 1.940 108 A HA -0.232 4.089 4.320 0.001 0.000 0.219 108 A C 2.387 179.945 177.584 -0.043 0.000 1.176 108 A CA 2.030 54.077 52.037 0.016 0.000 0.631 108 A CB -0.412 18.612 19.000 0.039 0.000 0.814 108 A HN 0.383 nan 8.150 nan 0.000 0.446 109 E N 0.027 120.136 120.200 -0.152 0.000 2.085 109 E HA -0.094 4.256 4.350 0.001 0.000 0.194 109 E C 2.090 178.645 176.600 -0.076 0.000 0.994 109 E CA 1.605 57.909 56.400 -0.161 0.000 0.801 109 E CB -0.448 29.075 29.700 -0.295 0.000 0.743 109 E HN 0.510 nan 8.360 nan 0.000 0.453 110 A N 0.391 123.175 122.820 -0.061 0.000 1.902 110 A HA -0.044 4.277 4.320 0.001 0.000 0.217 110 A C 1.440 179.024 177.584 0.000 0.000 1.181 110 A CA 0.767 52.788 52.037 -0.026 0.000 0.623 110 A CB -0.567 18.422 19.000 -0.020 0.000 0.818 110 A HN 0.282 nan 8.150 nan 0.000 0.443 114 R N 1.632 122.164 120.500 0.054 0.000 2.075 114 R HA 0.077 4.418 4.340 0.001 0.000 0.232 114 R C 1.821 178.135 176.300 0.023 0.000 1.126 114 R CA 1.890 58.011 56.100 0.035 0.000 0.963 114 R CB -0.483 29.826 30.300 0.015 0.000 0.858 114 R HN 0.375 nan 8.270 nan 0.000 0.435 115 V N 0.415 120.336 119.914 0.012 0.000 2.343 115 V HA -0.224 3.896 4.120 0.001 0.000 0.247 115 V C 1.840 177.855 176.094 -0.133 0.000 1.051 115 V CA 2.076 64.332 62.300 -0.072 0.000 1.036 115 V CB -0.600 31.148 31.823 -0.125 0.000 0.654 115 V HN 0.436 nan 8.190 nan 0.000 0.451 116 H N -0.290 118.724 119.070 -0.094 0.000 2.423 116 H HA -0.099 4.457 4.556 0.001 0.000 0.297 116 H C 2.144 177.431 175.328 -0.068 0.000 1.075 116 H CA 1.521 57.480 56.048 -0.148 0.000 1.342 116 H CB -0.174 29.609 29.762 0.036 0.000 1.395 116 H HN 0.400 nan 8.280 nan 0.000 0.530 117 D N 0.342 120.824 120.400 0.137 0.000 2.117 117 D HA -0.147 4.494 4.640 0.001 0.000 0.197 117 D C 2.061 178.397 176.300 0.060 0.000 0.987 117 D CA 1.418 55.499 54.000 0.135 0.000 0.829 117 D CB -0.218 40.639 40.800 0.095 0.000 0.961 117 D HN 0.728 nan 8.370 nan 0.000 0.460 118 E N 0.497 120.697 120.200 -0.000 0.000 2.150 118 E HA -0.152 4.199 4.350 0.001 0.000 0.193 118 E C 2.178 178.740 176.600 -0.063 0.000 0.985 118 E CA 0.524 56.914 56.400 -0.017 0.000 0.814 118 E CB -0.409 29.282 29.700 -0.015 0.000 0.752 118 E HN 0.173 nan 8.360 nan 0.000 0.466 119 L N 0.299 121.413 121.223 -0.182 0.000 2.056 119 L HA -0.029 4.311 4.340 0.001 0.000 0.207 119 L C 1.926 178.637 176.870 -0.265 0.000 1.078 119 L CA 1.670 56.306 54.840 -0.339 0.000 0.749 119 L CB -0.258 41.386 42.059 -0.691 0.000 0.901 119 L HN 0.109 nan 8.230 nan 0.000 0.433 120 F N -1.318 118.638 119.950 0.009 0.000 2.698 120 F HA 0.198 4.724 4.527 -0.001 0.000 0.295 120 F C 2.340 178.144 175.800 0.007 0.000 1.124 120 F CA 0.194 58.201 58.000 0.012 0.000 1.426 120 F CB -0.469 38.550 39.000 0.032 0.000 1.120 120 F HN 0.135 nan 8.300 nan 0.000 0.583 121 A N 1.688 124.606 122.820 0.164 0.000 1.917 121 A HA -0.182 4.138 4.320 0.001 0.000 0.219 121 A C -0.048 177.578 177.584 0.070 0.000 1.182 121 A CA 1.599 53.695 52.037 0.098 0.000 0.633 121 A CB -2.060 16.975 19.000 0.060 0.000 0.819 121 A HN 0.210 nan 8.150 nan 0.000 0.448 122 P HA -0.008 nan 4.420 nan 0.000 0.225 122 P C 0.189 177.515 177.300 0.044 0.000 1.148 122 P CA 0.667 63.788 63.100 0.035 0.000 0.779 122 P CB -0.170 31.539 31.700 0.015 0.000 0.780 123 L N -0.449 120.816 121.223 0.069 0.000 2.350 123 L HA 0.246 4.586 4.340 0.001 0.000 0.275 123 L C 1.229 178.124 176.870 0.040 0.000 1.099 123 L CA -0.482 54.393 54.840 0.058 0.000 0.808 123 L CB 0.664 42.770 42.059 0.079 0.000 1.149 123 L HN -0.136 nan 8.230 nan 0.000 0.442 124 T N 2.002 116.572 114.554 0.026 0.000 2.813 124 T HA 0.127 4.478 4.350 0.001 0.000 0.297 124 T C -1.604 173.103 174.700 0.012 0.000 1.036 124 T CA -1.252 60.859 62.100 0.018 0.000 1.044 124 T CB 1.149 70.025 68.868 0.014 0.000 0.993 124 T HN 0.383 nan 8.240 nan 0.000 0.535 125 P HA -0.066 nan 4.420 nan 0.000 0.216 125 P C 1.495 178.794 177.300 -0.002 0.000 1.150 125 P CA 0.622 63.722 63.100 -0.001 0.000 0.837 125 P CB 0.041 31.741 31.700 0.001 0.000 0.786 126 V N -0.199 119.718 119.914 0.006 0.000 2.453 126 V HA -0.210 3.911 4.120 0.001 0.000 0.247 126 V C 2.229 178.332 176.094 0.015 0.000 1.048 126 V CA 1.748 64.056 62.300 0.013 0.000 1.049 126 V CB -1.054 30.778 31.823 0.014 0.000 0.672 126 V HN 0.165 nan 8.190 nan 0.000 0.457 127 E N -0.354 119.853 120.200 0.012 0.000 2.110 127 E HA -0.256 4.095 4.350 0.001 0.000 0.193 127 E C 2.341 178.939 176.600 -0.002 0.000 0.988 127 E CA 1.276 57.684 56.400 0.013 0.000 0.804 127 E CB -0.117 29.595 29.700 0.019 0.000 0.745 127 E HN 0.659 nan 8.360 nan 0.000 0.458 128 Q N 0.202 119.988 119.800 -0.024 0.000 2.020 128 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 128 Q C 2.312 178.251 176.000 -0.101 0.000 0.982 128 Q CA 1.417 57.168 55.803 -0.086 0.000 0.838 128 Q CB -0.221 28.460 28.738 -0.094 0.000 0.899 128 Q HN 0.244 nan 8.270 nan 0.000 0.423 129 A N 0.466 123.250 122.820 -0.060 0.000 1.940 129 A HA -0.199 4.121 4.320 0.001 0.000 0.219 129 A C 2.233 179.822 177.584 0.008 0.000 1.176 129 A CA 1.988 53.988 52.037 -0.063 0.000 0.631 129 A CB -0.888 18.112 19.000 -0.000 0.000 0.814 129 A HN 0.347 nan 8.150 nan 0.000 0.446 130 T N 0.043 114.645 114.554 0.080 0.000 2.821 130 T HA -0.048 4.303 4.350 0.001 0.000 0.267 130 T C 1.820 176.567 174.700 0.078 0.000 1.046 130 T CA 1.107 63.292 62.100 0.142 0.000 1.139 130 T CB -0.307 68.604 68.868 0.073 0.000 0.871 130 T HN 0.363 nan 8.240 nan 0.000 0.454 131 L N 1.179 122.405 121.223 0.005 0.000 2.042 131 L HA -0.121 4.220 4.340 0.001 0.000 0.210 131 L C 2.457 179.300 176.870 -0.045 0.000 1.076 131 L CA 1.311 56.141 54.840 -0.017 0.000 0.749 131 L CB -0.376 41.650 42.059 -0.056 0.000 0.893 131 L HN 0.157 nan 8.230 nan 0.000 0.432 132 V N -0.668 119.177 119.914 -0.115 0.000 2.343 132 V HA -0.327 3.794 4.120 0.001 0.000 0.247 132 V C 2.490 178.514 176.094 -0.116 0.000 1.051 132 V CA 1.741 63.944 62.300 -0.162 0.000 1.036 132 V CB -0.913 30.755 31.823 -0.260 0.000 0.654 132 V HN 0.504 nan 8.190 nan 0.000 0.451 133 H N -0.237 118.814 119.070 -0.031 0.000 2.321 133 H HA -0.074 4.482 4.556 -0.001 0.000 0.300 133 H C 2.357 177.681 175.328 -0.008 0.000 1.087 133 H CA 1.824 57.863 56.048 -0.016 0.000 1.319 133 H CB -0.295 29.458 29.762 -0.015 0.000 1.379 133 H HN 0.332 nan 8.280 nan 0.000 0.501 134 L N 0.279 121.575 121.223 0.122 0.000 2.046 134 L HA -0.183 4.158 4.340 0.001 0.000 0.208 134 L C 2.745 179.645 176.870 0.051 0.000 1.077 134 L CA 0.773 55.654 54.840 0.069 0.000 0.747 134 L CB -0.482 41.607 42.059 0.049 0.000 0.896 134 L HN 0.148 nan 8.230 nan 0.000 0.432 135 L N -0.535 120.710 121.223 0.036 0.000 2.046 135 L HA -0.225 4.116 4.340 0.001 0.000 0.208 135 L C 2.260 179.148 176.870 0.030 0.000 1.077 135 L CA 1.076 55.935 54.840 0.032 0.000 0.747 135 L CB -0.632 41.437 42.059 0.017 0.000 0.896 135 L HN 0.267 nan 8.230 nan 0.000 0.432 136 D N -0.446 119.967 120.400 0.022 0.000 2.149 136 D HA -0.192 4.448 4.640 0.001 0.000 0.198 136 D C 2.343 178.667 176.300 0.041 0.000 0.990 136 D CA 0.915 54.930 54.000 0.026 0.000 0.839 136 D CB -0.121 40.694 40.800 0.025 0.000 0.948 136 D HN 0.298 nan 8.370 nan 0.000 0.460 137 Q N -0.273 119.558 119.800 0.051 0.000 2.170 137 Q HA -0.085 4.256 4.340 0.001 0.000 0.203 137 Q C 2.216 178.243 176.000 0.044 0.000 0.976 137 Q CA 0.630 56.463 55.803 0.050 0.000 0.858 137 Q CB -0.481 28.288 28.738 0.052 0.000 0.907 137 Q HN 0.365 nan 8.270 nan 0.000 0.433 138 C N 0.544 119.870 119.300 0.042 0.000 2.511 138 C HA 0.093 4.553 4.460 0.001 0.000 0.277 138 C C 1.369 176.382 174.990 0.037 0.000 1.451 138 C CA -0.258 58.784 59.018 0.040 0.000 1.735 138 C CB -1.282 26.483 27.740 0.042 0.000 1.704 138 C HN 0.241 nan 8.230 nan 0.000 0.571 139 L N 0.968 122.212 121.223 0.035 0.000 2.399 139 L HA 0.451 4.792 4.340 0.001 0.000 0.266 139 L C 0.915 177.802 176.870 0.029 0.000 1.114 139 L CA -0.467 54.391 54.840 0.031 0.000 0.804 139 L CB 0.330 42.407 42.059 0.029 0.000 1.146 139 L HN 0.148 nan 8.230 nan 0.000 0.451 140 A N 2.163 124.999 122.820 0.026 0.000 2.608 140 A HA 0.134 4.455 4.320 0.001 0.000 0.247 140 A C 0.834 178.432 177.584 0.023 0.000 0.972 140 A CA 0.414 52.464 52.037 0.023 0.000 0.838 140 A CB -0.374 18.637 19.000 0.019 0.000 0.856 140 A HN 0.897 nan 8.150 nan 0.000 0.478 141 A N 2.778 125.610 122.820 0.022 0.000 2.609 141 A HA 0.271 4.591 4.320 0.001 0.000 0.235 141 A C 0.656 178.251 177.584 0.018 0.000 1.092 141 A CA 0.513 52.563 52.037 0.021 0.000 0.780 141 A CB -0.164 18.846 19.000 0.017 0.000 1.031 141 A HN 1.000 nan 8.150 nan 0.000 0.515 142 Q N 1.129 120.940 119.800 0.018 0.000 2.557 142 Q HA 0.088 4.429 4.340 0.001 0.000 0.316 142 Q C -1.192 174.816 176.000 0.013 0.000 1.130 142 Q CA 0.640 56.453 55.803 0.016 0.000 1.065 142 Q CB -0.179 28.568 28.738 0.014 0.000 1.014 142 Q HN 0.659 nan 8.270 nan 0.000 0.397 143 P HA 0.048 nan 4.420 nan 0.000 0.201 143 P C -0.262 177.043 177.300 0.009 0.000 1.153 143 P CA -0.321 62.786 63.100 0.011 0.000 0.894 143 P CB 0.323 32.030 31.700 0.011 0.000 0.736 144 L N 1.087 122.316 121.223 0.010 0.000 4.111 144 L HA -0.196 4.145 4.340 0.001 0.000 0.508 144 L C 0.587 177.461 176.870 0.007 0.000 1.131 144 L CA 1.102 55.947 54.840 0.009 0.000 0.614 144 L CB -0.512 41.553 42.059 0.010 0.000 0.820 144 L HN 0.474 nan 8.230 nan 0.000 0.967 145 E N 2.108 122.312 120.200 0.006 0.000 2.639 145 E HA 0.078 4.428 4.350 0.001 0.000 0.378 145 E C -0.653 175.950 176.600 0.005 0.000 1.002 145 E CA -0.359 56.044 56.400 0.005 0.000 0.747 145 E CB 0.651 30.354 29.700 0.005 0.000 1.571 145 E HN 0.670 nan 8.360 nan 0.000 0.382 146 D N 3.542 123.945 120.400 0.005 0.000 2.349 146 D HA 0.274 4.915 4.640 0.001 0.000 0.214 146 D C 0.492 176.794 176.300 0.003 0.000 1.063 146 D CA 0.007 54.010 54.000 0.004 0.000 0.847 146 D CB 0.623 41.426 40.800 0.004 0.000 0.933 146 D HN 0.304 nan 8.370 nan 0.000 0.513 147 I N 0.000 120.572 120.570 0.003 0.000 2.984 147 I HA 0.000 4.171 4.170 0.001 0.000 0.288 147 I CA 0.000 61.302 61.300 0.003 0.000 1.566 147 I CB 0.000 38.002 38.000 0.002 0.000 1.214 147 I HN 0.000 nan 8.210 nan 0.000 0.494