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 2asr_1_A DATA FIRST_RESID 38 DATA SEQUENCE KSFVVSNQLR EQQGELTSTW DLMLQTRINL SRSAVRMMMD SSNQQSNAKV DATA SEQUENCE ELLDSARKTL AQAATHYKKF KSMAPLPEMV ATSRNIDEKY KNYYTALTEL DATA SEQUENCE IDYLDYGNTG AYFAQPTQGM QNAMGERFAQ YALSSEKLYR DI 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 38 K HA 0.000 nan 4.320 nan 0.000 0.191 38 K C 0.000 176.563 176.600 -0.062 0.000 0.988 38 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 38 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 39 S N 1.838 117.509 115.700 -0.047 0.000 2.408 39 S HA -0.283 4.199 4.470 0.020 0.000 0.241 39 S C 1.494 176.077 174.600 -0.028 0.000 1.080 39 S CA 2.391 60.556 58.200 -0.058 0.000 1.109 39 S CB -0.539 62.645 63.200 -0.026 0.000 0.966 39 S HN 0.401 nan 8.310 nan 0.000 0.449 40 F N 2.466 122.385 119.950 -0.052 0.000 2.026 40 F HA -0.104 4.423 4.527 -0.001 0.000 0.296 40 F C 2.430 178.207 175.800 -0.038 0.000 1.133 40 F CA 1.572 59.552 58.000 -0.033 0.000 1.188 40 F CB -1.273 37.721 39.000 -0.011 0.000 0.968 40 F HN 0.065 nan 8.300 nan 0.000 0.476 41 V N 0.145 119.557 119.914 -0.837 0.000 2.392 41 V HA -0.211 3.920 4.120 0.020 0.000 0.249 41 V C 2.309 178.106 176.094 -0.495 0.000 1.059 41 V CA 2.088 63.775 62.300 -1.022 0.000 1.051 41 V CB -0.587 30.847 31.823 -0.648 0.000 0.658 41 V HN 0.349 nan 8.190 nan 0.000 0.455 42 V N 0.712 120.436 119.914 -0.317 0.000 2.379 42 V HA -0.152 3.980 4.120 0.020 0.000 0.245 42 V C 2.780 178.734 176.094 -0.233 0.000 1.044 42 V CA 2.257 64.420 62.300 -0.228 0.000 1.036 42 V CB -0.126 31.586 31.823 -0.184 0.000 0.664 42 V HN 0.841 nan 8.190 nan 0.000 0.453 43 S N -0.656 114.873 115.700 -0.285 0.000 2.428 43 S HA -0.162 4.319 4.470 0.020 0.000 0.230 43 S C 1.653 176.223 174.600 -0.050 0.000 1.014 43 S CA 1.545 59.493 58.200 -0.420 0.000 0.957 43 S CB -0.774 62.003 63.200 -0.704 0.000 0.784 43 S HN 0.701 nan 8.310 nan 0.000 0.499 44 N N 1.259 119.942 118.700 -0.028 0.000 2.188 44 N HA -0.145 4.607 4.740 0.020 0.000 0.184 44 N C 1.968 177.505 175.510 0.045 0.000 1.018 44 N CA 1.196 54.293 53.050 0.078 0.000 0.858 44 N CB -0.187 38.330 38.487 0.049 0.000 0.989 44 N HN 0.542 nan 8.380 nan 0.000 0.426 45 Q N 1.195 120.965 119.800 -0.050 0.000 2.135 45 Q HA -0.129 4.223 4.340 0.020 0.000 0.204 45 Q C 1.868 177.890 176.000 0.036 0.000 0.981 45 Q CA 1.263 57.045 55.803 -0.035 0.000 0.856 45 Q CB -0.158 28.523 28.738 -0.096 0.000 0.902 45 Q HN 0.199 nan 8.270 nan 0.000 0.425 46 L N 0.206 121.468 121.223 0.065 0.000 2.056 46 L HA -0.062 4.290 4.340 0.020 0.000 0.207 46 L C 2.221 179.231 176.870 0.233 0.000 1.078 46 L CA 1.802 56.732 54.840 0.150 0.000 0.749 46 L CB -0.445 41.709 42.059 0.157 0.000 0.901 46 L HN 0.191 nan 8.230 nan 0.000 0.433 47 R N -1.049 119.612 120.500 0.270 0.000 2.075 47 R HA -0.132 4.220 4.340 0.020 0.000 0.232 47 R C 2.080 178.479 176.300 0.165 0.000 1.126 47 R CA 1.030 57.252 56.100 0.204 0.000 0.963 47 R CB -0.266 30.142 30.300 0.181 0.000 0.858 47 R HN 0.184 nan 8.270 nan 0.000 0.435 48 E N 0.887 121.174 120.200 0.145 0.000 2.106 48 E HA -0.145 4.217 4.350 0.020 0.000 0.192 48 E C 1.952 178.648 176.600 0.161 0.000 0.984 48 E CA 1.238 57.716 56.400 0.129 0.000 0.806 48 E CB 0.040 29.794 29.700 0.089 0.000 0.750 48 E HN 0.327 nan 8.360 nan 0.000 0.458 49 Q N -0.360 119.546 119.800 0.177 0.000 2.119 49 Q HA -0.202 4.150 4.340 0.020 0.000 0.201 49 Q C 2.088 178.316 176.000 0.379 0.000 0.972 49 Q CA 1.451 57.419 55.803 0.275 0.000 0.847 49 Q CB -0.089 28.786 28.738 0.228 0.000 0.903 49 Q HN 0.110 nan 8.270 nan 0.000 0.433 50 Q N 0.232 120.221 119.800 0.316 0.000 2.124 50 Q HA -0.100 4.251 4.340 0.020 0.000 0.202 50 Q C 1.927 178.046 176.000 0.198 0.000 0.977 50 Q CA 1.885 57.845 55.803 0.262 0.000 0.850 50 Q CB -0.665 28.205 28.738 0.220 0.000 0.901 50 Q HN 0.403 nan 8.270 nan 0.000 0.429 51 G N 0.081 108.990 108.800 0.182 0.000 2.402 51 G HA2 -0.223 3.749 3.960 0.020 0.000 0.216 51 G HA3 -0.223 3.749 3.960 0.020 0.000 0.216 51 G C 1.302 176.298 174.900 0.160 0.000 1.162 51 G CA 0.682 45.875 45.100 0.155 0.000 0.777 51 G HN 0.288 nan 8.290 nan 0.000 0.539 52 E N 0.023 120.342 120.200 0.198 0.000 2.110 52 E HA -0.068 4.294 4.350 0.020 0.000 0.193 52 E C 2.465 179.154 176.600 0.148 0.000 0.988 52 E CA 0.503 57.038 56.400 0.224 0.000 0.804 52 E CB -0.347 29.521 29.700 0.280 0.000 0.745 52 E HN 0.391 nan 8.360 nan 0.000 0.458 53 L N 0.820 122.085 121.223 0.070 0.000 2.109 53 L HA -0.073 4.279 4.340 0.020 0.000 0.207 53 L C 2.145 179.127 176.870 0.186 0.000 1.086 53 L CA 1.575 56.343 54.840 -0.120 0.000 0.760 53 L CB -0.652 41.131 42.059 -0.459 0.000 0.910 53 L HN 0.011 nan 8.230 nan 0.000 0.437 54 T N -1.053 113.675 114.554 0.290 0.000 2.746 54 T HA -0.158 4.204 4.350 0.020 0.000 0.267 54 T C 1.985 176.744 174.700 0.099 0.000 1.039 54 T CA 1.674 63.961 62.100 0.313 0.000 1.142 54 T CB -0.251 68.792 68.868 0.290 0.000 0.866 54 T HN 0.383 nan 8.240 nan 0.000 0.444 55 S N 0.994 116.699 115.700 0.009 0.000 2.368 55 S HA -0.111 4.371 4.470 0.020 0.000 0.225 55 S C 2.387 176.905 174.600 -0.136 0.000 1.030 55 S CA 1.424 59.511 58.200 -0.189 0.000 0.999 55 S CB -0.610 62.296 63.200 -0.490 0.000 0.844 55 S HN 0.559 nan 8.310 nan 0.000 0.459 56 T N 1.224 115.792 114.554 0.024 0.000 2.674 56 T HA -0.147 4.215 4.350 0.020 0.000 0.265 56 T C 1.355 176.161 174.700 0.177 0.000 1.039 56 T CA 1.106 63.293 62.100 0.145 0.000 1.150 56 T CB -0.415 68.570 68.868 0.195 0.000 0.864 56 T HN 0.629 nan 8.240 nan 0.000 0.427 57 W N 2.193 123.434 121.300 -0.100 0.000 2.333 57 W HA -0.207 4.465 4.660 0.019 0.000 0.316 57 W C 1.618 178.037 176.519 -0.167 0.000 1.215 57 W CA 1.185 58.408 57.345 -0.204 0.000 1.278 57 W CB -0.160 28.907 29.460 -0.655 0.000 1.154 57 W HN 0.236 nan 8.180 nan 0.000 0.486 58 D N 0.954 121.207 120.400 -0.246 0.000 2.158 58 D HA -0.207 4.445 4.640 0.020 0.000 0.197 58 D C 2.133 178.291 176.300 -0.237 0.000 0.995 58 D CA 1.705 55.513 54.000 -0.320 0.000 0.846 58 D CB -0.778 39.911 40.800 -0.185 0.000 0.941 58 D HN 0.274 nan 8.370 nan 0.000 0.456 59 L N -0.355 120.786 121.223 -0.137 0.000 2.313 59 L HA 0.034 4.386 4.340 0.020 0.000 0.214 59 L C 2.372 179.181 176.870 -0.102 0.000 1.119 59 L CA 0.360 55.144 54.840 -0.093 0.000 0.809 59 L CB -0.099 41.944 42.059 -0.026 0.000 0.933 59 L HN 0.002 nan 8.230 nan 0.000 0.449 60 M N -0.962 118.574 119.600 -0.106 0.000 2.236 60 M HA -0.131 4.360 4.480 0.020 0.000 0.266 60 M C 2.164 178.345 176.300 -0.199 0.000 1.070 60 M CA 1.512 56.722 55.300 -0.149 0.000 1.137 60 M CB -0.183 32.393 32.600 -0.040 0.000 1.378 60 M HN 0.195 nan 8.290 nan 0.000 0.426 61 L N -0.059 120.972 121.223 -0.320 0.000 2.083 61 L HA -0.231 4.120 4.340 0.020 0.000 0.209 61 L C 2.413 179.158 176.870 -0.210 0.000 1.083 61 L CA 1.414 56.050 54.840 -0.340 0.000 0.752 61 L CB -0.704 41.008 42.059 -0.578 0.000 0.899 61 L HN 0.396 nan 8.230 nan 0.000 0.433 62 Q N -0.860 118.826 119.800 -0.189 0.000 2.224 62 Q HA -0.145 4.207 4.340 0.020 0.000 0.203 62 Q C 2.130 178.067 176.000 -0.105 0.000 0.970 62 Q CA 1.725 57.451 55.803 -0.128 0.000 0.865 62 Q CB -0.107 28.566 28.738 -0.108 0.000 0.922 62 Q HN 0.474 nan 8.270 nan 0.000 0.445 63 T N 0.379 114.859 114.554 -0.123 0.000 2.770 63 T HA -0.133 4.229 4.350 0.020 0.000 0.263 63 T C 1.680 176.316 174.700 -0.107 0.000 1.039 63 T CA 1.246 63.272 62.100 -0.124 0.000 1.142 63 T CB -0.118 68.645 68.868 -0.176 0.000 0.868 63 T HN 0.144 nan 8.240 nan 0.000 0.435 64 R N 1.164 121.601 120.500 -0.105 0.000 2.083 64 R HA -0.000 4.352 4.340 0.020 0.000 0.237 64 R C 2.167 178.455 176.300 -0.020 0.000 1.137 64 R CA 1.465 57.539 56.100 -0.042 0.000 0.951 64 R CB -0.877 29.428 30.300 0.008 0.000 0.851 64 R HN 0.429 nan 8.270 nan 0.000 0.434 65 I N 0.515 121.057 120.570 -0.046 0.000 2.179 65 I HA -0.290 3.892 4.170 0.020 0.000 0.242 65 I C 1.675 177.775 176.117 -0.029 0.000 1.088 65 I CA 1.463 62.742 61.300 -0.035 0.000 1.357 65 I CB -0.395 37.572 38.000 -0.056 0.000 1.051 65 I HN 0.246 nan 8.210 nan 0.000 0.409 66 N N 0.606 119.279 118.700 -0.044 0.000 2.270 66 N HA -0.054 4.698 4.740 0.020 0.000 0.181 66 N C 1.910 177.392 175.510 -0.047 0.000 1.016 66 N CA 0.990 54.013 53.050 -0.045 0.000 0.870 66 N CB -0.260 38.196 38.487 -0.051 0.000 0.979 66 N HN 0.288 nan 8.380 nan 0.000 0.431 67 L N -0.179 121.025 121.223 -0.031 0.000 2.046 67 L HA -0.136 4.215 4.340 0.020 0.000 0.208 67 L C 2.376 179.227 176.870 -0.032 0.000 1.077 67 L CA 0.876 55.710 54.840 -0.010 0.000 0.747 67 L CB -0.487 41.620 42.059 0.080 0.000 0.896 67 L HN 0.113 nan 8.230 nan 0.000 0.432 68 S N -0.308 115.418 115.700 0.042 0.000 2.359 68 S HA -0.202 4.280 4.470 0.020 0.000 0.224 68 S C 2.088 176.667 174.600 -0.035 0.000 1.035 68 S CA 1.460 59.687 58.200 0.046 0.000 1.018 68 S CB -0.085 63.160 63.200 0.074 0.000 0.876 68 S HN 0.341 nan 8.310 nan 0.000 0.448 69 R N 0.234 120.712 120.500 -0.037 0.000 2.092 69 R HA -0.003 4.349 4.340 0.020 0.000 0.231 69 R C 2.732 178.990 176.300 -0.072 0.000 1.119 69 R CA 1.403 57.477 56.100 -0.042 0.000 0.970 69 R CB -0.515 29.764 30.300 -0.035 0.000 0.864 69 R HN 0.342 nan 8.270 nan 0.000 0.440 70 S N 0.521 116.158 115.700 -0.105 0.000 2.357 70 S HA -0.083 4.399 4.470 0.020 0.000 0.221 70 S C 2.097 176.580 174.600 -0.195 0.000 1.031 70 S CA 1.063 59.184 58.200 -0.132 0.000 0.982 70 S CB -0.124 62.994 63.200 -0.137 0.000 0.853 70 S HN 0.414 nan 8.310 nan 0.000 0.458 71 A N 0.845 123.459 122.820 -0.343 0.000 1.908 71 A HA -0.031 4.301 4.320 0.020 0.000 0.218 71 A C 2.413 179.894 177.584 -0.171 0.000 1.181 71 A CA 1.782 53.529 52.037 -0.483 0.000 0.627 71 A CB -1.279 17.048 19.000 -1.122 0.000 0.818 71 A HN 0.519 nan 8.150 nan 0.000 0.445 72 V N -0.021 119.849 119.914 -0.073 0.000 2.343 72 V HA -0.239 3.892 4.120 0.020 0.000 0.247 72 V C 2.527 178.610 176.094 -0.019 0.000 1.051 72 V CA 2.444 64.749 62.300 0.008 0.000 1.036 72 V CB -0.595 31.240 31.823 0.020 0.000 0.654 72 V HN 0.634 nan 8.190 nan 0.000 0.451 73 R N -1.025 119.449 120.500 -0.044 0.000 2.189 73 R HA 0.017 4.368 4.340 0.020 0.000 0.223 73 R C 2.224 178.498 176.300 -0.042 0.000 1.092 73 R CA 1.482 57.559 56.100 -0.038 0.000 0.989 73 R CB -0.259 30.016 30.300 -0.042 0.000 0.876 73 R HN 0.470 nan 8.270 nan 0.000 0.457 74 M N -0.460 119.102 119.600 -0.063 0.000 2.419 74 M HA -0.055 4.437 4.480 0.020 0.000 0.264 74 M C 1.818 178.102 176.300 -0.026 0.000 1.082 74 M CA 1.042 56.308 55.300 -0.057 0.000 1.119 74 M CB 0.119 32.660 32.600 -0.098 0.000 1.398 74 M HN 0.141 nan 8.290 nan 0.000 0.453 75 M N -0.061 119.536 119.600 -0.005 0.000 2.134 75 M HA 0.027 4.518 4.480 0.020 0.000 0.262 75 M C 0.920 177.219 176.300 -0.001 0.000 1.076 75 M CA 1.005 56.315 55.300 0.017 0.000 1.143 75 M CB -0.662 31.963 32.600 0.042 0.000 1.346 75 M HN 0.231 nan 8.290 nan 0.000 0.421 76 M N 1.450 121.047 119.600 -0.007 0.000 2.268 76 M HA 0.030 4.522 4.480 0.020 0.000 0.349 76 M C -0.114 176.179 176.300 -0.011 0.000 1.485 76 M CA 0.439 55.733 55.300 -0.010 0.000 1.094 76 M CB -0.019 32.574 32.600 -0.012 0.000 1.843 76 M HN -0.009 nan 8.290 nan 0.000 0.460 77 D N 1.235 121.630 120.400 -0.009 0.000 2.487 77 D HA 0.290 4.942 4.640 0.020 0.000 0.262 77 D C 0.843 177.137 176.300 -0.009 0.000 1.130 77 D CA -0.249 53.745 54.000 -0.009 0.000 1.038 77 D CB 1.292 42.089 40.800 -0.006 0.000 1.142 77 D HN 0.653 nan 8.370 nan 0.000 0.575 78 S N -0.463 115.232 115.700 -0.008 0.000 2.455 78 S HA -0.297 4.185 4.470 0.020 0.000 0.252 78 S C 1.877 176.473 174.600 -0.007 0.000 1.075 78 S CA 1.958 60.154 58.200 -0.007 0.000 1.038 78 S CB -0.577 62.620 63.200 -0.005 0.000 0.835 78 S HN 0.557 nan 8.310 nan 0.000 0.482 79 S N 2.034 117.730 115.700 -0.006 0.000 2.356 79 S HA -0.100 4.382 4.470 0.020 0.000 0.223 79 S C 0.770 175.366 174.600 -0.007 0.000 1.032 79 S CA 0.687 58.883 58.200 -0.006 0.000 1.005 79 S CB -0.849 62.347 63.200 -0.006 0.000 0.867 79 S HN 0.471 nan 8.310 nan 0.000 0.449 80 N N 2.981 121.676 118.700 -0.008 0.000 2.414 80 N HA 0.014 4.765 4.740 0.020 0.000 0.268 80 N C 1.493 176.997 175.510 -0.009 0.000 1.286 80 N CA 0.088 53.133 53.050 -0.009 0.000 0.896 80 N CB 0.613 39.094 38.487 -0.010 0.000 1.093 80 N HN 0.466 nan 8.380 nan 0.000 0.480 81 Q N 2.613 122.407 119.800 -0.009 0.000 2.152 81 Q HA -0.297 4.054 4.340 0.020 0.000 0.206 81 Q C 1.156 177.150 176.000 -0.011 0.000 0.985 81 Q CA 1.707 57.505 55.803 -0.009 0.000 0.863 81 Q CB -0.323 28.411 28.738 -0.008 0.000 0.904 81 Q HN 0.704 nan 8.270 nan 0.000 0.422 82 Q N 1.166 120.960 119.800 -0.011 0.000 2.167 82 Q HA -0.078 4.274 4.340 0.020 0.000 0.202 82 Q C 2.223 178.213 176.000 -0.016 0.000 0.970 82 Q CA 2.038 57.833 55.803 -0.013 0.000 0.855 82 Q CB -0.226 28.505 28.738 -0.012 0.000 0.911 82 Q HN 0.669 nan 8.270 nan 0.000 0.438 83 S N -0.167 115.523 115.700 -0.016 0.000 2.419 83 S HA -0.146 4.335 4.470 0.020 0.000 0.235 83 S C 1.521 176.108 174.600 -0.021 0.000 1.019 83 S CA 1.197 59.385 58.200 -0.019 0.000 0.982 83 S CB -0.438 62.752 63.200 -0.017 0.000 0.789 83 S HN 0.395 nan 8.310 nan 0.000 0.490 84 N N 2.043 120.732 118.700 -0.017 0.000 2.585 84 N HA 0.076 4.828 4.740 0.020 0.000 0.188 84 N C 1.260 176.760 175.510 -0.018 0.000 1.102 84 N CA 1.024 54.064 53.050 -0.016 0.000 0.920 84 N CB -0.293 38.187 38.487 -0.012 0.000 0.963 84 N HN 0.708 nan 8.380 nan 0.000 0.447 85 A N 1.069 123.876 122.820 -0.021 0.000 2.387 85 A HA 0.009 4.341 4.320 0.020 0.000 0.234 85 A C 1.914 179.479 177.584 -0.031 0.000 1.253 85 A CA -0.230 51.793 52.037 -0.024 0.000 0.894 85 A CB -0.091 18.895 19.000 -0.023 0.000 0.963 85 A HN 0.285 nan 8.150 nan 0.000 0.508 86 K N -0.232 120.147 120.400 -0.036 0.000 2.281 86 K HA -0.093 4.239 4.320 0.020 0.000 0.203 86 K C 1.056 177.627 176.600 -0.048 0.000 1.046 86 K CA 1.819 58.076 56.287 -0.049 0.000 0.938 86 K CB -0.392 32.076 32.500 -0.053 0.000 0.737 86 K HN 0.208 nan 8.250 nan 0.000 0.458 87 V N 1.562 121.455 119.914 -0.035 0.000 2.685 87 V HA -0.081 4.051 4.120 0.020 0.000 0.244 87 V C 1.985 178.061 176.094 -0.030 0.000 1.054 87 V CA 1.202 63.484 62.300 -0.031 0.000 1.076 87 V CB -0.154 31.657 31.823 -0.021 0.000 0.725 87 V HN 0.307 nan 8.190 nan 0.000 0.467 88 E N 0.331 120.516 120.200 -0.026 0.000 2.038 88 E HA -0.247 4.115 4.350 0.020 0.000 0.195 88 E C 2.187 178.769 176.600 -0.030 0.000 1.000 88 E CA 1.387 57.773 56.400 -0.024 0.000 0.803 88 E CB -0.211 29.476 29.700 -0.021 0.000 0.750 88 E HN 0.250 nan 8.360 nan 0.000 0.448 89 L N 0.507 121.708 121.223 -0.036 0.000 2.013 89 L HA -0.192 4.159 4.340 0.020 0.000 0.212 89 L C 2.380 179.219 176.870 -0.051 0.000 1.073 89 L CA 1.391 56.205 54.840 -0.044 0.000 0.753 89 L CB -1.052 40.978 42.059 -0.050 0.000 0.890 89 L HN 0.231 nan 8.230 nan 0.000 0.432 90 L N -0.530 120.659 121.223 -0.056 0.000 2.083 90 L HA -0.185 4.167 4.340 0.020 0.000 0.209 90 L C 2.063 178.904 176.870 -0.049 0.000 1.083 90 L CA 1.721 56.525 54.840 -0.060 0.000 0.752 90 L CB -0.766 41.255 42.059 -0.062 0.000 0.899 90 L HN 0.256 nan 8.230 nan 0.000 0.433 91 D N -0.901 119.477 120.400 -0.038 0.000 2.144 91 D HA -0.126 4.525 4.640 0.020 0.000 0.200 91 D C 2.264 178.547 176.300 -0.029 0.000 0.978 91 D CA 1.441 55.423 54.000 -0.030 0.000 0.833 91 D CB -0.059 40.729 40.800 -0.021 0.000 0.961 91 D HN 0.354 nan 8.370 nan 0.000 0.470 92 S N 0.748 116.429 115.700 -0.031 0.000 2.356 92 S HA -0.159 4.323 4.470 0.020 0.000 0.223 92 S C 2.160 176.737 174.600 -0.039 0.000 1.032 92 S CA 1.154 59.336 58.200 -0.030 0.000 1.005 92 S CB -0.323 62.859 63.200 -0.031 0.000 0.867 92 S HN 0.371 nan 8.310 nan 0.000 0.449 93 A N 1.998 124.787 122.820 -0.051 0.000 1.884 93 A HA -0.235 4.097 4.320 0.020 0.000 0.219 93 A C 2.112 179.653 177.584 -0.072 0.000 1.197 93 A CA 2.010 54.006 52.037 -0.068 0.000 0.637 93 A CB -0.714 18.241 19.000 -0.074 0.000 0.827 93 A HN 0.439 nan 8.150 nan 0.000 0.450 94 R N -0.583 119.879 120.500 -0.063 0.000 2.091 94 R HA -0.169 4.183 4.340 0.020 0.000 0.238 94 R C 2.394 178.677 176.300 -0.028 0.000 1.136 94 R CA 1.845 57.911 56.100 -0.056 0.000 0.959 94 R CB -0.213 30.060 30.300 -0.045 0.000 0.856 94 R HN 0.541 nan 8.270 nan 0.000 0.437 95 K N -0.091 120.298 120.400 -0.018 0.000 2.025 95 K HA -0.111 4.221 4.320 0.020 0.000 0.207 95 K C 1.849 178.455 176.600 0.011 0.000 1.049 95 K CA 1.970 58.258 56.287 0.001 0.000 0.933 95 K CB -0.166 32.334 32.500 -0.000 0.000 0.714 95 K HN 0.362 nan 8.250 nan 0.000 0.438 96 T N 0.011 114.561 114.554 -0.006 0.000 2.962 96 T HA -0.060 4.301 4.350 0.020 0.000 0.270 96 T C 2.058 176.768 174.700 0.016 0.000 1.088 96 T CA 0.464 62.566 62.100 0.003 0.000 1.127 96 T CB -0.121 68.730 68.868 -0.028 0.000 0.883 96 T HN 0.117 nan 8.240 nan 0.000 0.493 97 L N 0.564 121.781 121.223 -0.010 0.000 2.056 97 L HA 0.046 4.397 4.340 0.020 0.000 0.207 97 L C 3.145 180.102 176.870 0.146 0.000 1.078 97 L CA 1.530 56.376 54.840 0.010 0.000 0.749 97 L CB -0.891 41.096 42.059 -0.120 0.000 0.901 97 L HN 0.421 nan 8.230 nan 0.000 0.433 98 A N -0.536 122.350 122.820 0.108 0.000 1.908 98 A HA -0.275 4.057 4.320 0.020 0.000 0.218 98 A C 2.062 179.733 177.584 0.145 0.000 1.181 98 A CA 1.642 53.760 52.037 0.135 0.000 0.627 98 A CB -0.464 18.585 19.000 0.081 0.000 0.818 98 A HN 0.552 nan 8.150 nan 0.000 0.445 99 Q N -0.671 119.209 119.800 0.133 0.000 2.124 99 Q HA -0.073 4.279 4.340 0.020 0.000 0.202 99 Q C 2.429 178.605 176.000 0.293 0.000 0.977 99 Q CA 1.268 57.181 55.803 0.184 0.000 0.850 99 Q CB -0.404 28.431 28.738 0.160 0.000 0.901 99 Q HN 0.688 nan 8.270 nan 0.000 0.429 100 A N 1.315 124.279 122.820 0.240 0.000 1.877 100 A HA -0.145 4.187 4.320 0.020 0.000 0.216 100 A C 2.315 180.108 177.584 0.348 0.000 1.186 100 A CA 1.662 53.867 52.037 0.280 0.000 0.620 100 A CB -0.825 18.321 19.000 0.245 0.000 0.822 100 A HN 0.399 nan 8.150 nan 0.000 0.443 101 A N -1.291 121.727 122.820 0.331 0.000 2.015 101 A HA -0.026 4.306 4.320 0.020 0.000 0.219 101 A C 2.232 179.925 177.584 0.183 0.000 1.163 101 A CA 2.132 54.331 52.037 0.269 0.000 0.646 101 A CB -0.989 18.129 19.000 0.197 0.000 0.806 101 A HN 0.442 nan 8.150 nan 0.000 0.448 102 T N -1.036 113.606 114.554 0.147 0.000 2.770 102 T HA -0.088 4.273 4.350 0.020 0.000 0.263 102 T C 1.808 176.507 174.700 -0.001 0.000 1.039 102 T CA 1.309 63.428 62.100 0.032 0.000 1.142 102 T CB -0.438 68.403 68.868 -0.044 0.000 0.868 102 T HN 0.625 nan 8.240 nan 0.000 0.435 103 H N -0.589 118.538 119.070 0.096 0.000 2.387 103 H HA -0.056 4.512 4.556 0.019 0.000 0.299 103 H C 2.160 177.545 175.328 0.095 0.000 1.090 103 H CA 1.415 57.518 56.048 0.092 0.000 1.332 103 H CB -0.275 29.550 29.762 0.105 0.000 1.386 103 H HN 0.330 nan 8.280 nan 0.000 0.516 104 Y N 2.114 122.462 120.300 0.081 0.000 2.145 104 Y HA -0.227 4.335 4.550 0.020 0.000 0.286 104 Y C 2.713 178.610 175.900 -0.005 0.000 1.145 104 Y CA 1.816 59.868 58.100 -0.080 0.000 1.148 104 Y CB -0.128 38.075 38.460 -0.427 0.000 0.981 104 Y HN 0.011 nan 8.280 nan 0.000 0.507 105 K N 0.122 120.464 120.400 -0.098 0.000 2.103 105 K HA -0.203 4.129 4.320 0.020 0.000 0.207 105 K C 2.183 178.699 176.600 -0.140 0.000 1.048 105 K CA 1.487 57.687 56.287 -0.145 0.000 0.930 105 K CB -0.070 32.401 32.500 -0.048 0.000 0.716 105 K HN 0.043 nan 8.250 nan 0.000 0.444 106 K N 0.239 120.595 120.400 -0.073 0.000 2.057 106 K HA -0.170 4.161 4.320 0.020 0.000 0.207 106 K C 1.987 178.558 176.600 -0.049 0.000 1.049 106 K CA 1.468 57.726 56.287 -0.048 0.000 0.931 106 K CB -0.462 32.038 32.500 -0.001 0.000 0.714 106 K HN 0.249 nan 8.250 nan 0.000 0.440 107 F N 2.105 121.927 119.950 -0.213 0.000 2.102 107 F HA -0.184 4.355 4.527 0.019 0.000 0.298 107 F C 1.987 177.598 175.800 -0.315 0.000 1.105 107 F CA 1.639 59.493 58.000 -0.243 0.000 1.239 107 F CB -0.030 38.788 39.000 -0.303 0.000 0.991 107 F HN -0.101 nan 8.300 nan 0.000 0.474 108 K N 0.081 120.203 120.400 -0.464 0.000 2.283 108 K HA -0.110 4.222 4.320 0.020 0.000 0.202 108 K C 2.241 178.633 176.600 -0.346 0.000 1.048 108 K CA 1.186 57.172 56.287 -0.501 0.000 0.948 108 K CB -0.249 32.003 32.500 -0.413 0.000 0.742 108 K HN 0.442 nan 8.250 nan 0.000 0.458 109 S N 0.244 115.791 115.700 -0.255 0.000 2.453 109 S HA -0.025 4.456 4.470 0.020 0.000 0.231 109 S C 0.980 175.472 174.600 -0.180 0.000 1.005 109 S CA 0.353 58.447 58.200 -0.177 0.000 0.949 109 S CB -0.121 63.006 63.200 -0.122 0.000 0.774 109 S HN 0.116 nan 8.310 nan 0.000 0.510 110 M N 2.763 122.225 119.600 -0.231 0.000 2.261 110 M HA 0.439 4.931 4.480 0.020 0.000 0.349 110 M C 0.231 176.383 176.300 -0.246 0.000 1.305 110 M CA -0.375 54.806 55.300 -0.199 0.000 1.240 110 M CB 0.802 33.298 32.600 -0.175 0.000 1.394 110 M HN 0.296 nan 8.290 nan 0.000 0.438 111 A N 5.540 128.253 122.820 -0.179 0.000 2.580 111 A HA 0.219 4.551 4.320 0.020 0.000 0.244 111 A C -2.306 175.190 177.584 -0.146 0.000 1.045 111 A CA -0.761 51.182 52.037 -0.157 0.000 0.761 111 A CB -0.862 18.072 19.000 -0.110 0.000 0.962 111 A HN 0.452 nan 8.150 nan 0.000 0.512 112 P HA 0.216 nan 4.420 nan 0.000 0.268 112 P C -0.330 176.927 177.300 -0.073 0.000 1.204 112 P CA -0.191 62.855 63.100 -0.090 0.000 0.768 112 P CB 0.358 32.028 31.700 -0.050 0.000 0.842 113 L N 6.825 128.006 121.223 -0.068 0.000 2.476 113 L HA 0.126 4.478 4.340 0.020 0.000 0.264 113 L C -1.083 175.751 176.870 -0.059 0.000 1.224 113 L CA -0.951 53.848 54.840 -0.069 0.000 0.821 113 L CB -0.556 41.457 42.059 -0.077 0.000 1.101 113 L HN 0.397 nan 8.230 nan 0.000 0.488 114 P HA -0.197 nan 4.420 nan 0.000 0.216 114 P C 1.152 178.427 177.300 -0.042 0.000 1.153 114 P CA 1.095 64.169 63.100 -0.044 0.000 0.858 114 P CB 0.219 31.894 31.700 -0.041 0.000 0.789 115 E N -1.208 118.962 120.200 -0.051 0.000 2.358 115 E HA -0.077 4.285 4.350 0.020 0.000 0.195 115 E C 1.324 177.886 176.600 -0.064 0.000 1.010 115 E CA 0.705 57.073 56.400 -0.053 0.000 0.856 115 E CB -0.132 29.533 29.700 -0.059 0.000 0.795 115 E HN 0.105 nan 8.360 nan 0.000 0.504 116 M N -0.013 119.545 119.600 -0.070 0.000 2.556 116 M HA -0.010 4.481 4.480 0.020 0.000 0.245 116 M C 1.988 178.279 176.300 -0.015 0.000 1.128 116 M CA 0.229 55.480 55.300 -0.081 0.000 1.069 116 M CB -0.053 32.489 32.600 -0.096 0.000 1.469 116 M HN -0.009 nan 8.290 nan 0.000 0.494 117 V N 0.854 120.762 119.914 -0.010 0.000 2.332 117 V HA -0.275 3.857 4.120 0.020 0.000 0.248 117 V C 2.635 178.753 176.094 0.039 0.000 1.055 117 V CA 2.099 64.406 62.300 0.013 0.000 1.038 117 V CB -1.111 30.709 31.823 -0.004 0.000 0.651 117 V HN 0.482 nan 8.190 nan 0.000 0.450 118 A N 0.531 123.367 122.820 0.027 0.000 1.872 118 A HA -0.186 4.146 4.320 0.020 0.000 0.214 118 A C 2.470 180.097 177.584 0.070 0.000 1.187 118 A CA 2.297 54.357 52.037 0.039 0.000 0.614 118 A CB -1.027 17.984 19.000 0.018 0.000 0.826 118 A HN 0.599 nan 8.150 nan 0.000 0.442 119 T N -1.688 112.909 114.554 0.071 0.000 2.833 119 T HA -0.106 4.256 4.350 0.020 0.000 0.269 119 T C 1.979 176.850 174.700 0.284 0.000 1.054 119 T CA 1.655 63.837 62.100 0.138 0.000 1.135 119 T CB -0.514 68.410 68.868 0.094 0.000 0.869 119 T HN 0.295 nan 8.240 nan 0.000 0.466 120 S N 1.149 117.035 115.700 0.309 0.000 2.402 120 S HA -0.013 4.468 4.470 0.020 0.000 0.229 120 S C 2.076 176.838 174.600 0.271 0.000 1.021 120 S CA 0.876 59.313 58.200 0.396 0.000 0.974 120 S CB -0.292 63.080 63.200 0.287 0.000 0.800 120 S HN 0.541 nan 8.310 nan 0.000 0.484 121 R N 1.710 122.315 120.500 0.175 0.000 2.090 121 R HA 0.037 4.389 4.340 0.020 0.000 0.228 121 R C 2.222 178.607 176.300 0.142 0.000 1.110 121 R CA 1.109 57.293 56.100 0.139 0.000 0.973 121 R CB -0.268 30.087 30.300 0.091 0.000 0.869 121 R HN 0.440 nan 8.270 nan 0.000 0.440 122 N N 0.489 119.271 118.700 0.137 0.000 2.106 122 N HA -0.144 4.608 4.740 0.020 0.000 0.188 122 N C 1.786 177.372 175.510 0.126 0.000 1.029 122 N CA 0.968 54.085 53.050 0.113 0.000 0.848 122 N CB 0.074 38.617 38.487 0.093 0.000 1.007 122 N HN 0.166 nan 8.380 nan 0.000 0.423 123 I N 1.877 122.545 120.570 0.163 0.000 2.194 123 I HA -0.268 3.914 4.170 0.020 0.000 0.246 123 I C 1.990 178.215 176.117 0.180 0.000 1.093 123 I CA 1.572 62.957 61.300 0.141 0.000 1.355 123 I CB -1.118 36.963 38.000 0.136 0.000 1.046 123 I HN 0.263 nan 8.210 nan 0.000 0.413 124 D N 0.420 120.969 120.400 0.247 0.000 2.144 124 D HA -0.183 4.469 4.640 0.020 0.000 0.200 124 D C 2.077 178.502 176.300 0.208 0.000 0.978 124 D CA 1.199 55.370 54.000 0.285 0.000 0.833 124 D CB 0.180 41.160 40.800 0.300 0.000 0.961 124 D HN 0.352 nan 8.370 nan 0.000 0.470 125 E N -0.335 119.957 120.200 0.153 0.000 2.051 125 E HA -0.180 4.182 4.350 0.020 0.000 0.192 125 E C 1.993 178.651 176.600 0.097 0.000 0.991 125 E CA 0.930 57.398 56.400 0.113 0.000 0.799 125 E CB 0.073 29.825 29.700 0.087 0.000 0.748 125 E HN 0.055 nan 8.360 nan 0.000 0.449 126 K N 0.145 120.600 120.400 0.091 0.000 2.097 126 K HA -0.148 4.184 4.320 0.020 0.000 0.205 126 K C 1.836 178.490 176.600 0.090 0.000 1.050 126 K CA 0.971 57.298 56.287 0.067 0.000 0.938 126 K CB -0.465 32.054 32.500 0.033 0.000 0.718 126 K HN 0.211 nan 8.250 nan 0.000 0.442 127 Y N 1.506 121.790 120.300 -0.026 0.000 2.133 127 Y HA -0.211 4.352 4.550 0.021 0.000 0.287 127 Y C 1.507 177.389 175.900 -0.029 0.000 1.134 127 Y CA 1.742 59.784 58.100 -0.096 0.000 1.133 127 Y CB 0.037 38.233 38.460 -0.441 0.000 0.987 127 Y HN -0.092 nan 8.280 nan 0.000 0.502 128 K N 0.005 120.407 120.400 0.004 0.000 2.147 128 K HA -0.165 4.167 4.320 0.020 0.000 0.205 128 K C 1.700 178.287 176.600 -0.021 0.000 1.049 128 K CA 1.356 57.623 56.287 -0.032 0.000 0.936 128 K CB -0.194 32.359 32.500 0.088 0.000 0.722 128 K HN 0.368 nan 8.250 nan 0.000 0.446 129 N N 0.144 118.856 118.700 0.020 0.000 2.216 129 N HA -0.154 4.598 4.740 0.020 0.000 0.183 129 N C 1.621 177.172 175.510 0.070 0.000 1.017 129 N CA 0.986 54.061 53.050 0.042 0.000 0.861 129 N CB -0.279 38.240 38.487 0.052 0.000 0.986 129 N HN 0.191 nan 8.380 nan 0.000 0.428 130 Y N 0.592 120.829 120.300 -0.105 0.000 2.263 130 Y HA -0.130 4.431 4.550 0.019 0.000 0.292 130 Y C 2.253 178.044 175.900 -0.182 0.000 1.130 130 Y CA 0.686 58.719 58.100 -0.113 0.000 1.179 130 Y CB -0.841 37.584 38.460 -0.058 0.000 0.998 130 Y HN 0.068 nan 8.280 nan 0.000 0.532 131 Y N 0.429 120.431 120.300 -0.496 0.000 2.128 131 Y HA -0.259 4.303 4.550 0.020 0.000 0.284 131 Y C 2.427 178.126 175.900 -0.334 0.000 1.154 131 Y CA 2.607 60.371 58.100 -0.561 0.000 1.149 131 Y CB -0.633 37.379 38.460 -0.747 0.000 0.976 131 Y HN 0.048 nan 8.280 nan 0.000 0.505 132 T N 0.629 115.117 114.554 -0.110 0.000 2.708 132 T HA -0.216 4.146 4.350 0.020 0.000 0.266 132 T C 2.115 176.707 174.700 -0.180 0.000 1.037 132 T CA 1.485 63.520 62.100 -0.108 0.000 1.146 132 T CB -0.842 68.022 68.868 -0.006 0.000 0.865 132 T HN 0.512 nan 8.240 nan 0.000 0.435 133 A N 1.323 124.063 122.820 -0.133 0.000 1.892 133 A HA -0.089 4.243 4.320 0.020 0.000 0.218 133 A C 2.218 179.667 177.584 -0.225 0.000 1.188 133 A CA 1.407 53.377 52.037 -0.113 0.000 0.631 133 A CB -0.922 18.089 19.000 0.018 0.000 0.822 133 A HN 0.350 nan 8.150 nan 0.000 0.447 134 L N -0.329 120.677 121.223 -0.362 0.000 2.046 134 L HA -0.120 4.232 4.340 0.020 0.000 0.208 134 L C 2.746 179.364 176.870 -0.420 0.000 1.077 134 L CA 2.477 57.056 54.840 -0.435 0.000 0.747 134 L CB -1.291 40.375 42.059 -0.655 0.000 0.896 134 L HN 0.415 nan 8.230 nan 0.000 0.432 135 T N -0.949 113.301 114.554 -0.506 0.000 2.708 135 T HA -0.199 4.163 4.350 0.020 0.000 0.266 135 T C 1.732 176.224 174.700 -0.347 0.000 1.037 135 T CA 1.570 63.411 62.100 -0.432 0.000 1.146 135 T CB -0.140 68.459 68.868 -0.449 0.000 0.865 135 T HN 0.406 nan 8.240 nan 0.000 0.435 136 E N 0.684 120.671 120.200 -0.354 0.000 2.153 136 E HA -0.015 4.347 4.350 0.020 0.000 0.194 136 E C 2.196 178.344 176.600 -0.754 0.000 0.988 136 E CA 0.662 56.746 56.400 -0.526 0.000 0.811 136 E CB -0.247 29.212 29.700 -0.401 0.000 0.746 136 E HN 0.412 nan 8.360 nan 0.000 0.466 137 L N 0.555 121.542 121.223 -0.394 0.000 2.083 137 L HA -0.175 4.177 4.340 0.020 0.000 0.209 137 L C 2.376 179.165 176.870 -0.134 0.000 1.083 137 L CA 0.914 55.651 54.840 -0.172 0.000 0.752 137 L CB -0.354 41.655 42.059 -0.083 0.000 0.899 137 L HN 0.196 nan 8.230 nan 0.000 0.433 138 I N -0.139 120.314 120.570 -0.195 0.000 2.202 138 I HA -0.284 3.898 4.170 0.020 0.000 0.242 138 I C 2.102 178.129 176.117 -0.150 0.000 1.091 138 I CA 1.176 62.387 61.300 -0.149 0.000 1.368 138 I CB -0.371 37.532 38.000 -0.161 0.000 1.058 138 I HN 0.238 nan 8.210 nan 0.000 0.410 139 D N 0.269 120.531 120.400 -0.230 0.000 2.158 139 D HA -0.212 4.440 4.640 0.020 0.000 0.197 139 D C 2.046 178.272 176.300 -0.122 0.000 0.995 139 D CA 1.601 55.496 54.000 -0.176 0.000 0.846 139 D CB -0.320 40.324 40.800 -0.260 0.000 0.941 139 D HN 0.337 nan 8.370 nan 0.000 0.456 140 Y N 0.033 120.275 120.300 -0.097 0.000 2.184 140 Y HA -0.017 4.545 4.550 0.020 0.000 0.290 140 Y C 2.181 177.811 175.900 -0.451 0.000 1.129 140 Y CA 0.178 58.075 58.100 -0.338 0.000 1.144 140 Y CB -0.754 37.577 38.460 -0.215 0.000 0.995 140 Y HN -0.053 nan 8.280 nan 0.000 0.513 141 L N 0.196 121.367 121.223 -0.086 0.000 2.376 141 L HA -0.124 4.228 4.340 0.020 0.000 0.219 141 L C 1.617 178.432 176.870 -0.093 0.000 1.133 141 L CA 1.224 55.987 54.840 -0.129 0.000 0.816 141 L CB -0.928 41.057 42.059 -0.123 0.000 0.933 141 L HN 0.125 nan 8.230 nan 0.000 0.449 142 D N -0.722 119.653 120.400 -0.041 0.000 2.182 142 D HA -0.223 4.429 4.640 0.020 0.000 0.201 142 D C 1.148 177.526 176.300 0.131 0.000 0.986 142 D CA 1.416 55.443 54.000 0.046 0.000 0.847 142 D CB 0.044 40.899 40.800 0.093 0.000 0.942 142 D HN 0.629 nan 8.370 nan 0.000 0.467 143 Y N -3.150 117.165 120.300 0.025 0.000 2.716 143 Y HA 0.536 5.098 4.550 0.020 0.000 0.260 143 Y C 1.132 177.049 175.900 0.028 0.000 1.141 143 Y CA -0.316 57.800 58.100 0.026 0.000 1.168 143 Y CB 0.177 38.659 38.460 0.036 0.000 1.189 143 Y HN -0.098 nan 8.280 nan 0.000 0.549 144 G N 1.704 110.443 108.800 -0.103 0.000 2.203 144 G HA2 -0.401 3.570 3.960 0.020 0.000 0.263 144 G HA3 -0.401 3.570 3.960 0.020 0.000 0.263 144 G C -0.044 174.752 174.900 -0.173 0.000 1.012 144 G CA 0.424 45.459 45.100 -0.108 0.000 0.749 144 G HN 0.563 nan 8.290 nan 0.000 0.512 145 N N 1.115 119.583 118.700 -0.385 0.000 2.968 145 N HA 0.246 4.998 4.740 0.020 0.000 0.271 145 N C 1.912 177.309 175.510 -0.188 0.000 1.174 145 N CA 0.680 53.537 53.050 -0.322 0.000 1.096 145 N CB 0.080 38.184 38.487 -0.638 0.000 1.403 145 N HN 0.427 nan 8.380 nan 0.000 0.522 146 T N -1.608 112.891 114.554 -0.092 0.000 2.867 146 T HA -0.037 4.325 4.350 0.020 0.000 0.268 146 T C 1.946 176.732 174.700 0.144 0.000 1.057 146 T CA 0.972 63.063 62.100 -0.014 0.000 1.136 146 T CB -0.410 68.510 68.868 0.086 0.000 0.874 146 T HN 0.280 nan 8.240 nan 0.000 0.466 147 G N 1.612 110.462 108.800 0.084 0.000 2.446 147 G HA2 -0.035 3.937 3.960 0.020 0.000 0.217 147 G HA3 -0.035 3.937 3.960 0.020 0.000 0.217 147 G C 1.898 176.786 174.900 -0.021 0.000 1.168 147 G CA 0.896 46.046 45.100 0.084 0.000 0.771 147 G HN 0.737 nan 8.290 nan 0.000 0.551 148 A N -0.368 122.309 122.820 -0.237 0.000 1.968 148 A HA 0.062 4.394 4.320 0.020 0.000 0.217 148 A C 2.147 179.412 177.584 -0.533 0.000 1.169 148 A CA 1.581 53.279 52.037 -0.564 0.000 0.638 148 A CB -0.586 17.703 19.000 -1.185 0.000 0.812 148 A HN 0.499 nan 8.150 nan 0.000 0.446 149 Y N -0.356 119.695 120.300 -0.416 0.000 2.097 149 Y HA -0.255 4.307 4.550 0.019 0.000 0.282 149 Y C 1.874 177.586 175.900 -0.314 0.000 1.152 149 Y CA 2.227 60.172 58.100 -0.259 0.000 1.136 149 Y CB -0.496 37.716 38.460 -0.413 0.000 0.975 149 Y HN 0.266 nan 8.280 nan 0.000 0.498 150 F N 0.018 120.035 119.950 0.111 0.000 2.234 150 F HA -0.054 4.485 4.527 0.020 0.000 0.299 150 F C 2.537 178.302 175.800 -0.058 0.000 1.087 150 F CA 1.054 59.070 58.000 0.028 0.000 1.340 150 F CB -1.072 37.977 39.000 0.083 0.000 1.031 150 F HN 0.177 nan 8.300 nan 0.000 0.500 151 A N -0.794 122.068 122.820 0.071 0.000 2.067 151 A HA -0.137 4.195 4.320 0.020 0.000 0.219 151 A C 1.363 178.930 177.584 -0.029 0.000 1.158 151 A CA 0.245 52.286 52.037 0.008 0.000 0.661 151 A CB -0.690 18.285 19.000 -0.041 0.000 0.801 151 A HN 0.368 nan 8.150 nan 0.000 0.452 152 Q N 0.971 120.728 119.800 -0.071 0.000 2.304 152 Q HA 0.166 4.517 4.340 0.020 0.000 0.260 152 Q C -2.200 173.766 176.000 -0.057 0.000 0.965 152 Q CA -1.904 53.873 55.803 -0.044 0.000 0.898 152 Q CB 0.817 29.543 28.738 -0.020 0.000 1.196 152 Q HN 0.208 nan 8.270 nan 0.000 0.402 153 P HA 0.043 nan 4.420 nan 0.000 0.225 153 P C -0.020 177.268 177.300 -0.020 0.000 1.768 153 P CA -0.044 63.046 63.100 -0.017 0.000 0.943 153 P CB 0.210 31.907 31.700 -0.003 0.000 1.936 154 T N -0.116 114.412 114.554 -0.043 0.000 2.746 154 T HA -0.197 4.165 4.350 0.020 0.000 0.267 154 T C 1.799 176.499 174.700 -0.001 0.000 1.039 154 T CA 1.497 63.589 62.100 -0.013 0.000 1.142 154 T CB -0.305 68.516 68.868 -0.079 0.000 0.866 154 T HN 0.236 nan 8.240 nan 0.000 0.444 155 Q N 1.052 120.837 119.800 -0.024 0.000 2.170 155 Q HA -0.001 4.351 4.340 0.020 0.000 0.203 155 Q C 2.382 178.345 176.000 -0.061 0.000 0.976 155 Q CA 1.722 57.501 55.803 -0.040 0.000 0.858 155 Q CB -0.923 27.803 28.738 -0.020 0.000 0.907 155 Q HN 0.560 nan 8.270 nan 0.000 0.433 156 G N -0.086 108.691 108.800 -0.040 0.000 2.442 156 G HA2 -0.255 3.717 3.960 0.020 0.000 0.219 156 G HA3 -0.255 3.717 3.960 0.020 0.000 0.219 156 G C 1.311 176.173 174.900 -0.065 0.000 1.141 156 G CA 1.014 46.091 45.100 -0.039 0.000 0.763 156 G HN 0.375 nan 8.290 nan 0.000 0.554 157 M N -0.416 119.142 119.600 -0.070 0.000 2.334 157 M HA 0.055 4.547 4.480 0.020 0.000 0.266 157 M C 2.576 178.682 176.300 -0.322 0.000 1.082 157 M CA 0.878 56.127 55.300 -0.086 0.000 1.141 157 M CB -0.065 32.565 32.600 0.051 0.000 1.380 157 M HN 0.323 nan 8.290 nan 0.000 0.440 158 Q N 1.125 120.616 119.800 -0.514 0.000 2.050 158 Q HA -0.182 4.170 4.340 0.020 0.000 0.202 158 Q C 1.417 177.224 176.000 -0.322 0.000 0.980 158 Q CA 1.862 57.133 55.803 -0.886 0.000 0.840 158 Q CB -0.040 28.378 28.738 -0.533 0.000 0.898 158 Q HN 0.601 nan 8.270 nan 0.000 0.424 159 N N -0.135 118.464 118.700 -0.168 0.000 2.120 159 N HA -0.167 4.584 4.740 0.020 0.000 0.188 159 N C 1.828 177.281 175.510 -0.094 0.000 1.024 159 N CA 0.881 53.886 53.050 -0.075 0.000 0.852 159 N CB -0.183 38.275 38.487 -0.048 0.000 1.003 159 N HN 0.303 nan 8.380 nan 0.000 0.424 160 A N 1.181 123.938 122.820 -0.104 0.000 1.877 160 A HA -0.180 4.151 4.320 0.020 0.000 0.216 160 A C 2.178 179.691 177.584 -0.119 0.000 1.186 160 A CA 1.419 53.406 52.037 -0.083 0.000 0.620 160 A CB -0.559 18.409 19.000 -0.054 0.000 0.822 160 A HN 0.239 nan 8.150 nan 0.000 0.443 161 M N 0.568 120.065 119.600 -0.172 0.000 2.159 161 M HA -0.033 4.458 4.480 0.020 0.000 0.263 161 M C 1.912 177.903 176.300 -0.515 0.000 1.063 161 M CA 1.839 56.994 55.300 -0.242 0.000 1.110 161 M CB -1.024 31.489 32.600 -0.146 0.000 1.374 161 M HN 0.299 nan 8.290 nan 0.000 0.411 162 G N -1.009 107.477 108.800 -0.524 0.000 2.422 162 G HA2 -0.254 3.718 3.960 0.020 0.000 0.218 162 G HA3 -0.254 3.718 3.960 0.020 0.000 0.218 162 G C 1.447 176.195 174.900 -0.254 0.000 1.146 162 G CA 1.192 45.951 45.100 -0.570 0.000 0.769 162 G HN 0.526 nan 8.290 nan 0.000 0.547 163 E N 0.258 120.372 120.200 -0.143 0.000 2.158 163 E HA 0.028 4.390 4.350 0.020 0.000 0.191 163 E C 2.563 179.127 176.600 -0.061 0.000 0.982 163 E CA 0.482 56.842 56.400 -0.066 0.000 0.823 163 E CB -0.126 29.549 29.700 -0.041 0.000 0.766 163 E HN 0.139 nan 8.360 nan 0.000 0.468 164 R N -0.520 119.931 120.500 -0.082 0.000 2.081 164 R HA -0.029 4.323 4.340 0.020 0.000 0.235 164 R C 2.082 178.363 176.300 -0.031 0.000 1.131 164 R CA 1.257 57.334 56.100 -0.039 0.000 0.960 164 R CB -1.059 29.218 30.300 -0.037 0.000 0.856 164 R HN 0.303 nan 8.270 nan 0.000 0.436 165 F N 0.460 120.231 119.950 -0.298 0.000 2.134 165 F HA -0.104 4.436 4.527 0.021 0.000 0.299 165 F C 1.979 177.698 175.800 -0.135 0.000 1.097 165 F CA 1.484 59.288 58.000 -0.328 0.000 1.264 165 F CB -0.422 38.097 39.000 -0.802 0.000 1.001 165 F HN 0.055 nan 8.300 nan 0.000 0.479 166 A N -0.168 122.610 122.820 -0.071 0.000 1.930 166 A HA -0.189 4.143 4.320 0.020 0.000 0.217 166 A C 2.111 179.647 177.584 -0.080 0.000 1.175 166 A CA 1.679 53.677 52.037 -0.066 0.000 0.627 166 A CB -0.737 18.270 19.000 0.011 0.000 0.815 166 A HN 0.594 nan 8.150 nan 0.000 0.443 167 Q N -2.034 117.736 119.800 -0.049 0.000 2.046 167 Q HA -0.164 4.188 4.340 0.020 0.000 0.200 167 Q C 2.015 177.992 176.000 -0.038 0.000 0.975 167 Q CA 1.648 57.431 55.803 -0.033 0.000 0.836 167 Q CB -0.373 28.360 28.738 -0.009 0.000 0.896 167 Q HN 0.804 nan 8.270 nan 0.000 0.428 168 Y N 1.156 121.370 120.300 -0.143 0.000 2.097 168 Y HA -0.312 4.250 4.550 0.020 0.000 0.282 168 Y C 2.255 178.047 175.900 -0.180 0.000 1.152 168 Y CA 1.687 59.707 58.100 -0.134 0.000 1.136 168 Y CB -0.432 37.936 38.460 -0.153 0.000 0.975 168 Y HN 0.101 nan 8.280 nan 0.000 0.498 169 A N 0.187 122.953 122.820 -0.090 0.000 1.902 169 A HA -0.157 4.175 4.320 0.020 0.000 0.217 169 A C 2.249 179.757 177.584 -0.127 0.000 1.181 169 A CA 1.591 53.540 52.037 -0.147 0.000 0.623 169 A CB -1.057 17.769 19.000 -0.291 0.000 0.818 169 A HN 0.519 nan 8.150 nan 0.000 0.443 170 L N -0.110 121.047 121.223 -0.109 0.000 1.994 170 L HA -0.138 4.213 4.340 0.020 0.000 0.208 170 L C 2.780 179.592 176.870 -0.098 0.000 1.071 170 L CA 2.483 57.275 54.840 -0.080 0.000 0.745 170 L CB -1.231 40.793 42.059 -0.058 0.000 0.892 170 L HN 0.491 nan 8.230 nan 0.000 0.431 171 S N -1.336 114.281 115.700 -0.140 0.000 2.383 171 S HA -0.205 4.276 4.470 0.020 0.000 0.229 171 S C 2.322 176.810 174.600 -0.186 0.000 1.030 171 S CA 1.944 60.047 58.200 -0.162 0.000 1.002 171 S CB -0.166 62.915 63.200 -0.199 0.000 0.829 171 S HN 0.567 nan 8.310 nan 0.000 0.467 172 S N 0.522 116.069 115.700 -0.256 0.000 2.406 172 S HA -0.111 4.371 4.470 0.020 0.000 0.228 172 S C 1.824 176.417 174.600 -0.012 0.000 1.020 172 S CA 1.641 59.740 58.200 -0.168 0.000 0.965 172 S CB -0.589 62.494 63.200 -0.196 0.000 0.798 172 S HN 0.731 nan 8.310 nan 0.000 0.488 173 E N 2.589 122.774 120.200 -0.024 0.000 2.047 173 E HA -0.202 4.160 4.350 0.020 0.000 0.191 173 E C 1.899 178.528 176.600 0.048 0.000 0.987 173 E CA 2.131 58.541 56.400 0.017 0.000 0.799 173 E CB -0.632 29.055 29.700 -0.021 0.000 0.752 173 E HN 0.735 nan 8.360 nan 0.000 0.449 174 K N 0.422 120.824 120.400 0.003 0.000 2.097 174 K HA -0.093 4.239 4.320 0.020 0.000 0.206 174 K C 2.344 178.948 176.600 0.007 0.000 1.049 174 K CA 1.575 57.864 56.287 0.003 0.000 0.933 174 K CB -0.505 31.982 32.500 -0.021 0.000 0.717 174 K HN 0.279 nan 8.250 nan 0.000 0.442 175 L N -0.135 121.082 121.223 -0.010 0.000 2.093 175 L HA -0.118 4.233 4.340 0.020 0.000 0.208 175 L C 2.253 179.117 176.870 -0.010 0.000 1.085 175 L CA 1.176 55.998 54.840 -0.029 0.000 0.755 175 L CB -0.233 41.790 42.059 -0.061 0.000 0.904 175 L HN 0.253 nan 8.230 nan 0.000 0.435 176 Y N 0.768 121.043 120.300 -0.043 0.000 2.333 176 Y HA -0.129 4.433 4.550 0.019 0.000 0.290 176 Y C 1.179 177.071 175.900 -0.014 0.000 1.144 176 Y CA 1.167 59.253 58.100 -0.023 0.000 1.228 176 Y CB 0.126 38.577 38.460 -0.015 0.000 0.985 176 Y HN 0.011 nan 8.280 nan 0.000 0.542 177 R N 0.520 121.115 120.500 0.160 0.000 3.050 177 R HA 0.156 4.508 4.340 0.020 0.000 0.275 177 R C -0.412 175.907 176.300 0.032 0.000 1.373 177 R CA 0.496 56.655 56.100 0.098 0.000 1.612 177 R CB 0.277 30.631 30.300 0.090 0.000 1.218 177 R HN 0.281 nan 8.270 nan 0.000 0.621 178 D N -0.169 120.231 120.400 0.000 0.000 1.412 178 D HA 0.000 4.652 4.640 0.020 0.000 0.786 178 D C 0.266 176.535 176.300 -0.052 0.000 0.571 178 D CA -0.008 53.978 54.000 -0.023 0.000 1.290 178 D CB -0.197 40.587 40.800 -0.027 0.000 1.180 178 D HN 0.134 nan 8.370 nan 0.000 0.439 179 I N 0.000 120.511 120.570 -0.098 0.000 2.984 179 I HA 0.000 4.182 4.170 0.020 0.000 0.288 179 I CA 0.000 61.214 61.300 -0.144 0.000 1.566 179 I CB 0.000 37.836 38.000 -0.274 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494