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 1ny6_1_L DATA FIRST_RESID 138 DATA SEQUENCE EYVFESPKMK EILEKIKKIS CAECPVLITG ESGVGKEVVA RLIHKLSDRS DATA SEQUENCE KEPFVALNVA SIPRDIFEAE LFGYEKGAFT GAVSSKEGFF ELADGGTLFL DATA SEQUENCE DEIGELSLEA QAKLLRVIES GKFYRLGGRK EIEVNVRILA ATNRNIKELV DATA SEQUENCE KEGKFREDLY YRLGVIEIEI PPLRERKEDI IPLANHFLKK FSRKYAKEVE DATA SEQUENCE GFTKSAQELL LSYPWYGNVR ELKNVIERAV LFSEGKFIDR GELSCL 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 138 E HA 0.000 nan 4.350 nan 0.000 0.291 138 E C 0.000 176.150 176.600 -0.750 0.000 1.382 138 E CA 0.000 56.117 56.400 -0.471 0.000 0.976 138 E CB 0.000 29.555 29.700 -0.241 0.000 0.812 139 Y N -2.677 117.498 120.300 -0.209 0.000 2.881 139 Y HA 0.003 4.553 4.550 0.000 0.000 0.386 139 Y C -0.686 175.154 175.900 -0.099 0.000 0.943 139 Y CA -0.244 57.727 58.100 -0.216 0.000 1.644 139 Y CB -0.283 37.673 38.460 -0.839 0.000 1.889 139 Y HN 0.351 nan 8.280 nan 0.000 0.597 140 V N 2.442 122.600 119.914 0.406 0.000 2.854 140 V HA 0.235 4.355 4.120 0.000 0.000 0.366 140 V C -0.370 175.987 176.094 0.438 0.000 1.322 140 V CA -0.101 62.341 62.300 0.236 0.000 1.243 140 V CB -0.356 31.486 31.823 0.032 0.000 1.337 140 V HN 0.403 nan 8.190 nan 0.000 0.585 141 F N 0.980 120.946 119.950 0.027 0.000 2.471 141 F HA 0.413 4.940 4.527 0.000 0.000 0.365 141 F C 1.269 177.076 175.800 0.013 0.000 1.095 141 F CA -0.153 57.852 58.000 0.009 0.000 1.174 141 F CB 0.976 39.978 39.000 0.002 0.000 1.105 141 F HN 0.141 nan 8.300 nan 0.000 0.535 142 E N 1.037 121.347 120.200 0.182 0.000 2.646 142 E HA -0.003 4.347 4.350 0.000 0.000 0.207 142 E C 0.541 177.184 176.600 0.072 0.000 0.922 142 E CA 0.218 56.683 56.400 0.109 0.000 1.482 142 E CB 0.555 30.306 29.700 0.086 0.000 1.509 142 E HN 0.597 nan 8.360 nan 0.000 0.831 143 S N 1.065 116.795 115.700 0.050 0.000 2.633 143 S HA 0.246 4.716 4.470 0.000 0.000 0.257 143 S C -1.447 173.163 174.600 0.018 0.000 1.265 143 S CA -0.696 57.517 58.200 0.022 0.000 0.980 143 S CB 0.751 63.948 63.200 -0.004 0.000 1.017 143 S HN -0.141 nan 8.310 nan 0.000 0.577 144 P HA 0.015 nan 4.420 nan 0.000 0.214 144 P C 0.956 178.255 177.300 -0.003 0.000 1.162 144 P CA 1.228 64.332 63.100 0.007 0.000 0.871 144 P CB 0.022 31.725 31.700 0.005 0.000 0.783 145 K N -1.001 119.388 120.400 -0.018 0.000 2.044 145 K HA 0.040 4.360 4.320 0.000 0.000 0.204 145 K C 2.374 178.939 176.600 -0.059 0.000 1.049 145 K CA 1.088 57.356 56.287 -0.033 0.000 0.945 145 K CB -0.484 31.994 32.500 -0.037 0.000 0.724 145 K HN -0.035 nan 8.250 nan 0.000 0.440 146 M N 1.683 121.224 119.600 -0.098 0.000 2.088 146 M HA -0.218 4.262 4.480 0.000 0.000 0.256 146 M C 1.961 178.206 176.300 -0.090 0.000 1.071 146 M CA 1.658 56.839 55.300 -0.198 0.000 1.097 146 M CB -0.891 31.532 32.600 -0.294 0.000 1.315 146 M HN 0.019 nan 8.290 nan 0.000 0.406 147 K N 0.393 120.801 120.400 0.013 0.000 2.286 147 K HA -0.188 4.132 4.320 0.000 0.000 0.203 147 K C 1.882 178.514 176.600 0.053 0.000 1.045 147 K CA 1.154 57.495 56.287 0.090 0.000 0.935 147 K CB -0.199 32.348 32.500 0.078 0.000 0.737 147 K HN 0.550 nan 8.250 nan 0.000 0.460 148 E N 0.348 120.555 120.200 0.012 0.000 2.033 148 E HA -0.092 4.258 4.350 0.000 0.000 0.189 148 E C 2.138 178.737 176.600 -0.001 0.000 0.979 148 E CA 0.387 56.790 56.400 0.005 0.000 0.802 148 E CB -0.044 29.651 29.700 -0.008 0.000 0.763 148 E HN 0.147 nan 8.360 nan 0.000 0.449 149 I N 1.681 122.233 120.570 -0.030 0.000 2.068 149 I HA -0.357 3.813 4.170 0.000 0.000 0.238 149 I C 2.717 178.830 176.117 -0.006 0.000 1.046 149 I CA 1.249 62.523 61.300 -0.044 0.000 1.306 149 I CB -0.337 37.594 38.000 -0.114 0.000 1.023 149 I HN 0.338 nan 8.210 nan 0.000 0.399 150 L N 0.354 121.600 121.223 0.039 0.000 2.103 150 L HA -0.287 4.053 4.340 0.000 0.000 0.215 150 L C 2.168 179.080 176.870 0.070 0.000 1.080 150 L CA 1.799 56.724 54.840 0.140 0.000 0.764 150 L CB -0.498 41.775 42.059 0.357 0.000 0.890 150 L HN 0.396 nan 8.230 nan 0.000 0.435 151 E N -0.617 119.613 120.200 0.050 0.000 2.494 151 E HA -0.110 4.240 4.350 0.000 0.000 0.193 151 E C 1.476 178.086 176.600 0.016 0.000 1.074 151 E CA 0.142 56.559 56.400 0.030 0.000 0.867 151 E CB 0.463 30.179 29.700 0.027 0.000 0.924 151 E HN 0.502 nan 8.360 nan 0.000 0.502 152 K N 0.100 120.507 120.400 0.013 0.000 2.157 152 K HA 0.163 4.483 4.320 0.000 0.000 0.207 152 K C 2.043 178.647 176.600 0.007 0.000 1.030 152 K CA -0.041 56.249 56.287 0.005 0.000 0.965 152 K CB 0.182 32.682 32.500 -0.001 0.000 0.877 152 K HN -0.001 nan 8.250 nan 0.000 0.460 153 I N 2.043 122.617 120.570 0.007 0.000 2.358 153 I HA -0.386 3.784 4.170 0.000 0.000 0.257 153 I C 1.893 178.013 176.117 0.004 0.000 1.123 153 I CA 1.484 62.787 61.300 0.005 0.000 1.393 153 I CB -0.234 37.766 38.000 -0.000 0.000 1.073 153 I HN 0.213 nan 8.210 nan 0.000 0.437 154 K N 0.459 120.863 120.400 0.006 0.000 2.296 154 K HA -0.082 4.239 4.320 0.000 0.000 0.200 154 K C 1.851 178.453 176.600 0.003 0.000 1.048 154 K CA 0.776 57.066 56.287 0.004 0.000 0.966 154 K CB 0.087 32.591 32.500 0.007 0.000 0.754 154 K HN 0.325 nan 8.250 nan 0.000 0.466 155 K N 0.072 120.474 120.400 0.005 0.000 2.352 155 K HA 0.108 4.428 4.320 0.000 0.000 0.194 155 K C 1.690 178.293 176.600 0.005 0.000 1.038 155 K CA -0.015 56.275 56.287 0.004 0.000 1.023 155 K CB 0.379 32.882 32.500 0.004 0.000 0.840 155 K HN -0.041 nan 8.250 nan 0.000 0.519 156 I N 1.465 122.040 120.570 0.007 0.000 2.141 156 I HA -0.251 3.919 4.170 0.000 0.000 0.236 156 I C 2.447 178.571 176.117 0.011 0.000 1.071 156 I CA 1.525 62.832 61.300 0.012 0.000 1.345 156 I CB -1.389 36.621 38.000 0.017 0.000 1.066 156 I HN 0.164 nan 8.210 nan 0.000 0.406 157 S N 0.751 116.455 115.700 0.007 0.000 2.468 157 S HA -0.400 4.070 4.470 0.000 0.000 0.261 157 S C 2.242 176.840 174.600 -0.003 0.000 1.127 157 S CA 1.944 60.144 58.200 -0.001 0.000 1.092 157 S CB -1.980 61.213 63.200 -0.011 0.000 0.945 157 S HN 0.612 nan 8.310 nan 0.000 0.463 158 C N 2.217 121.517 119.300 0.000 0.000 2.421 158 C HA 0.515 4.975 4.460 0.000 0.000 0.296 158 C C 1.286 176.279 174.990 0.006 0.000 1.470 158 C CA 0.035 59.054 59.018 0.001 0.000 1.779 158 C CB -2.291 25.451 27.740 0.002 0.000 1.715 158 C HN 0.835 nan 8.230 nan 0.000 0.564 159 A N -0.497 122.329 122.820 0.010 0.000 2.483 159 A HA 0.715 5.036 4.320 0.000 0.000 0.286 159 A C 0.240 177.838 177.584 0.023 0.000 1.207 159 A CA -0.397 51.650 52.037 0.017 0.000 0.764 159 A CB 0.700 19.712 19.000 0.019 0.000 1.341 159 A HN 0.470 nan 8.150 nan 0.000 0.428 160 E N -0.454 119.763 120.200 0.029 0.000 2.539 160 E HA 0.122 4.472 4.350 0.000 0.000 0.215 160 E C 0.481 177.109 176.600 0.047 0.000 0.965 160 E CA 0.053 56.475 56.400 0.038 0.000 1.019 160 E CB 0.189 29.911 29.700 0.037 0.000 1.059 160 E HN 0.787 nan 8.360 nan 0.000 0.496 161 C N 1.898 121.225 119.300 0.045 0.000 2.796 161 C HA 0.163 4.623 4.460 0.000 0.000 0.394 161 C C -1.383 173.643 174.990 0.060 0.000 1.276 161 C CA -1.475 57.574 59.018 0.052 0.000 2.038 161 C CB 0.218 27.985 27.740 0.044 0.000 2.709 161 C HN 0.126 nan 8.230 nan 0.000 0.709 162 P HA 0.478 nan 4.420 nan 0.000 0.277 162 P C -0.957 176.389 177.300 0.077 0.000 1.276 162 P CA -0.076 63.072 63.100 0.079 0.000 0.788 162 P CB 0.649 32.406 31.700 0.094 0.000 1.114 163 V N 0.352 120.319 119.914 0.089 0.000 2.789 163 V HA 0.168 4.288 4.120 0.000 0.000 0.300 163 V C -0.502 175.655 176.094 0.105 0.000 1.184 163 V CA -0.626 61.727 62.300 0.088 0.000 0.930 163 V CB 1.854 33.730 31.823 0.087 0.000 1.041 163 V HN 0.406 nan 8.190 nan 0.000 0.430 164 L N 6.144 127.424 121.223 0.095 0.000 2.307 164 L HA 0.674 5.014 4.340 0.000 0.000 0.282 164 L C -0.452 176.471 176.870 0.089 0.000 1.051 164 L CA -0.033 54.866 54.840 0.099 0.000 0.804 164 L CB 1.316 43.441 42.059 0.111 0.000 1.197 164 L HN 0.593 nan 8.230 nan 0.000 0.431 165 I N 4.600 125.231 120.570 0.100 0.000 2.503 165 I HA 0.205 4.375 4.170 0.000 0.000 0.277 165 I C -0.331 175.823 176.117 0.063 0.000 1.078 165 I CA -0.294 61.060 61.300 0.091 0.000 1.184 165 I CB 0.920 39.009 38.000 0.149 0.000 1.353 165 I HN 0.611 nan 8.210 nan 0.000 0.490 166 T N 2.943 117.519 114.554 0.037 0.000 2.817 166 T HA 0.711 5.061 4.350 0.000 0.000 0.293 166 T C 0.353 175.059 174.700 0.011 0.000 0.964 166 T CA -0.692 61.419 62.100 0.017 0.000 1.085 166 T CB 1.601 70.476 68.868 0.012 0.000 0.921 166 T HN 0.778 nan 8.240 nan 0.000 0.502 167 G N 1.823 110.628 108.800 0.009 0.000 2.411 167 G HA2 0.423 4.383 3.960 0.000 0.000 0.295 167 G HA3 0.423 4.383 3.960 0.000 0.000 0.295 167 G C -1.124 173.784 174.900 0.013 0.000 1.542 167 G CA -1.016 44.089 45.100 0.008 0.000 0.814 167 G HN 0.621 nan 8.290 nan 0.000 0.557 168 E N -0.106 120.106 120.200 0.020 0.000 2.421 168 E HA 0.284 4.634 4.350 0.000 0.000 0.253 168 E C 0.652 177.272 176.600 0.032 0.000 1.277 168 E CA -0.123 56.293 56.400 0.028 0.000 0.968 168 E CB 0.578 30.307 29.700 0.049 0.000 1.040 168 E HN 0.349 nan 8.360 nan 0.000 0.512 169 S N -0.331 115.392 115.700 0.038 0.000 3.361 169 S HA 0.134 4.604 4.470 0.000 0.000 0.246 169 S C 0.513 175.136 174.600 0.039 0.000 1.237 169 S CA 0.457 58.680 58.200 0.038 0.000 1.240 169 S CB -1.275 61.948 63.200 0.037 0.000 1.154 169 S HN 0.632 nan 8.310 nan 0.000 0.461 170 G N -0.573 108.244 108.800 0.029 0.000 4.474 170 G HA2 -0.089 3.871 3.960 0.000 0.000 0.202 170 G HA3 -0.089 3.871 3.960 0.000 0.000 0.202 170 G C 0.648 175.542 174.900 -0.009 0.000 0.708 170 G CA 0.149 45.254 45.100 0.010 0.000 0.806 170 G HN 0.991 nan 8.290 nan 0.000 0.508 171 V N 0.278 120.190 119.914 -0.004 0.000 3.504 171 V HA 0.409 4.529 4.120 0.000 0.000 0.273 171 V C 1.539 177.610 176.094 -0.038 0.000 1.228 171 V CA 0.873 63.157 62.300 -0.027 0.000 1.189 171 V CB -1.247 30.562 31.823 -0.023 0.000 0.881 171 V HN 1.846 nan 8.190 nan 0.000 0.529 172 G N 0.660 109.451 108.800 -0.015 0.000 2.298 172 G HA2 -0.295 3.665 3.960 0.000 0.000 0.287 172 G HA3 -0.295 3.665 3.960 0.000 0.000 0.287 172 G C 0.546 175.434 174.900 -0.020 0.000 1.075 172 G CA 0.694 45.787 45.100 -0.011 0.000 0.960 172 G HN 0.591 nan 8.290 nan 0.000 0.502 173 K N -0.574 119.836 120.400 0.016 0.000 2.057 173 K HA -0.087 4.233 4.320 0.000 0.000 0.207 173 K C 2.196 178.796 176.600 -0.000 0.000 1.049 173 K CA 1.523 57.840 56.287 0.050 0.000 0.931 173 K CB -0.008 32.570 32.500 0.130 0.000 0.714 173 K HN 0.639 nan 8.250 nan 0.000 0.440 174 E N 0.873 121.048 120.200 -0.043 0.000 2.012 174 E HA -0.203 4.148 4.350 0.000 0.000 0.197 174 E C 1.917 178.334 176.600 -0.306 0.000 1.007 174 E CA 1.647 57.838 56.400 -0.348 0.000 0.816 174 E CB -0.031 29.573 29.700 -0.160 0.000 0.762 174 E HN -0.018 nan 8.360 nan 0.000 0.451 175 V N 0.770 120.595 119.914 -0.148 0.000 2.250 175 V HA -0.359 3.761 4.120 0.000 0.000 0.253 175 V C 2.511 178.533 176.094 -0.120 0.000 1.065 175 V CA 2.040 64.281 62.300 -0.100 0.000 1.039 175 V CB -0.691 31.130 31.823 -0.003 0.000 0.647 175 V HN 0.299 nan 8.190 nan 0.000 0.446 176 V N 0.060 119.913 119.914 -0.102 0.000 2.453 176 V HA -0.293 3.828 4.120 0.000 0.000 0.252 176 V C 2.564 178.606 176.094 -0.088 0.000 1.068 176 V CA 2.024 64.268 62.300 -0.094 0.000 1.070 176 V CB -1.375 30.404 31.823 -0.073 0.000 0.664 176 V HN 0.594 nan 8.190 nan 0.000 0.461 177 A N -0.010 122.727 122.820 -0.138 0.000 1.832 177 A HA -0.170 4.150 4.320 0.000 0.000 0.214 177 A C 2.388 179.894 177.584 -0.129 0.000 1.200 177 A CA 1.497 53.477 52.037 -0.096 0.000 0.610 177 A CB -0.607 18.136 19.000 -0.428 0.000 0.842 177 A HN 0.347 nan 8.150 nan 0.000 0.444 178 R N -0.724 119.523 120.500 -0.422 0.000 2.153 178 R HA -0.201 4.139 4.340 0.000 0.000 0.252 178 R C 2.128 178.251 176.300 -0.296 0.000 1.158 178 R CA 1.723 57.389 56.100 -0.724 0.000 0.975 178 R CB -1.060 28.880 30.300 -0.600 0.000 0.871 178 R HN 0.650 nan 8.270 nan 0.000 0.450 179 L N 0.628 121.759 121.223 -0.154 0.000 1.988 179 L HA -0.141 4.199 4.340 0.000 0.000 0.207 179 L C 2.318 179.170 176.870 -0.030 0.000 1.071 179 L CA 1.308 56.102 54.840 -0.076 0.000 0.744 179 L CB -0.273 41.675 42.059 -0.186 0.000 0.893 179 L HN 0.094 nan 8.230 nan 0.000 0.433 180 I N -0.719 119.843 120.570 -0.012 0.000 2.236 180 I HA -0.412 3.758 4.170 0.000 0.000 0.249 180 I C 2.627 178.777 176.117 0.055 0.000 1.102 180 I CA 1.677 62.993 61.300 0.027 0.000 1.365 180 I CB -1.107 36.929 38.000 0.061 0.000 1.051 180 I HN 0.506 nan 8.210 nan 0.000 0.420 181 H N 2.573 121.641 119.070 -0.003 0.000 2.353 181 H HA -0.132 4.424 4.556 0.000 0.000 0.300 181 H C 2.022 177.343 175.328 -0.013 0.000 1.090 181 H CA 1.617 57.682 56.048 0.028 0.000 1.327 181 H CB 0.094 29.887 29.762 0.051 0.000 1.383 181 H HN 0.322 nan 8.280 nan 0.000 0.508 182 K N 0.257 120.683 120.400 0.043 0.000 2.209 182 K HA -0.053 4.267 4.320 0.000 0.000 0.204 182 K C 2.055 178.626 176.600 -0.047 0.000 1.048 182 K CA 0.891 57.181 56.287 0.005 0.000 0.940 182 K CB 0.193 32.716 32.500 0.039 0.000 0.729 182 K HN 0.346 nan 8.250 nan 0.000 0.451 183 L N 0.759 121.957 121.223 -0.042 0.000 2.585 183 L HA 0.062 4.402 4.340 0.000 0.000 0.226 183 L C 0.585 177.421 176.870 -0.057 0.000 1.113 183 L CA -0.315 54.502 54.840 -0.038 0.000 0.876 183 L CB 0.165 42.214 42.059 -0.017 0.000 1.072 183 L HN -0.015 nan 8.230 nan 0.000 0.468 184 S N -1.167 114.474 115.700 -0.099 0.000 2.565 184 S HA 0.098 4.568 4.470 0.000 0.000 0.274 184 S C 0.683 175.215 174.600 -0.115 0.000 1.309 184 S CA -0.776 57.365 58.200 -0.098 0.000 1.043 184 S CB 1.166 64.303 63.200 -0.105 0.000 0.939 184 S HN 0.098 nan 8.310 nan 0.000 0.504 185 D N 1.762 122.123 120.400 -0.064 0.000 2.347 185 D HA -0.199 4.441 4.640 0.000 0.000 0.208 185 D C 1.289 177.552 176.300 -0.062 0.000 0.994 185 D CA 1.349 55.319 54.000 -0.049 0.000 0.924 185 D CB -0.160 40.626 40.800 -0.023 0.000 0.892 185 D HN 0.832 nan 8.370 nan 0.000 0.471 186 R N 0.089 120.526 120.500 -0.105 0.000 2.767 186 R HA 0.287 4.627 4.340 0.000 0.000 0.377 186 R C 1.189 177.355 176.300 -0.224 0.000 1.151 186 R CA -0.062 55.979 56.100 -0.097 0.000 1.046 186 R CB -0.007 30.273 30.300 -0.034 0.000 1.404 186 R HN -0.093 nan 8.270 nan 0.000 0.580 187 S N 1.436 116.982 115.700 -0.256 0.000 2.382 187 S HA -0.195 4.275 4.470 0.000 0.000 0.228 187 S C 1.484 176.062 174.600 -0.036 0.000 1.027 187 S CA 0.857 58.881 58.200 -0.294 0.000 0.991 187 S CB -0.097 63.014 63.200 -0.148 0.000 0.823 187 S HN 0.492 nan 8.310 nan 0.000 0.469 188 K N 0.897 121.293 120.400 -0.005 0.000 2.103 188 K HA 0.106 4.426 4.320 0.000 0.000 0.204 188 K C 1.014 177.671 176.600 0.095 0.000 1.052 188 K CA 0.782 57.095 56.287 0.044 0.000 0.945 188 K CB -0.235 32.279 32.500 0.022 0.000 0.722 188 K HN 0.289 nan 8.250 nan 0.000 0.443 189 E N 1.735 121.995 120.200 0.099 0.000 2.455 189 E HA 0.003 4.353 4.350 0.000 0.000 0.259 189 E C -2.323 174.424 176.600 0.245 0.000 1.245 189 E CA -1.415 55.071 56.400 0.144 0.000 1.013 189 E CB 0.033 29.807 29.700 0.123 0.000 0.978 189 E HN 0.015 nan 8.360 nan 0.000 0.479 190 P HA 0.144 nan 4.420 nan 0.000 0.279 190 P C -1.114 176.278 177.300 0.153 0.000 1.252 190 P CA -0.169 63.021 63.100 0.150 0.000 0.811 190 P CB 0.457 32.209 31.700 0.087 0.000 1.035 191 F N 2.549 122.396 119.950 -0.171 0.000 2.445 191 F HA 0.347 4.875 4.527 0.000 0.000 0.348 191 F C -1.067 174.634 175.800 -0.166 0.000 1.125 191 F CA -0.742 57.067 58.000 -0.317 0.000 0.983 191 F CB 1.055 39.664 39.000 -0.651 0.000 1.198 191 F HN -0.032 nan 8.300 nan 0.000 0.436 192 V N 5.357 125.012 119.914 -0.432 0.000 2.370 192 V HA 0.797 4.917 4.120 0.000 0.000 0.283 192 V C -0.105 175.683 176.094 -0.509 0.000 1.023 192 V CA -0.696 61.396 62.300 -0.347 0.000 0.857 192 V CB 0.924 32.590 31.823 -0.262 0.000 0.985 192 V HN 0.913 nan 8.190 nan 0.000 0.443 193 A N 6.848 129.470 122.820 -0.330 0.000 2.311 193 A HA 0.853 5.173 4.320 0.000 0.000 0.306 193 A C -0.560 176.907 177.584 -0.195 0.000 1.189 193 A CA -0.577 51.353 52.037 -0.178 0.000 0.791 193 A CB 0.973 20.076 19.000 0.172 0.000 1.172 193 A HN 1.048 nan 8.150 nan 0.000 0.481 194 L N 0.428 121.469 121.223 -0.303 0.000 2.331 194 L HA 0.669 5.009 4.340 0.000 0.000 0.275 194 L C -0.156 176.639 176.870 -0.125 0.000 1.022 194 L CA -0.967 53.685 54.840 -0.313 0.000 0.812 194 L CB 1.468 43.199 42.059 -0.548 0.000 1.257 194 L HN 0.512 nan 8.230 nan 0.000 0.435 195 N N 2.120 120.789 118.700 -0.052 0.000 2.807 195 N HA 0.116 4.856 4.740 0.000 0.000 0.259 195 N C 0.982 176.467 175.510 -0.041 0.000 1.149 195 N CA -0.168 52.865 53.050 -0.028 0.000 1.042 195 N CB 0.808 39.298 38.487 0.005 0.000 1.367 195 N HN 0.681 nan 8.380 nan 0.000 0.516 196 V N 1.885 121.727 119.914 -0.120 0.000 2.571 196 V HA -0.311 3.809 4.120 0.000 0.000 0.264 196 V C 1.740 177.635 176.094 -0.332 0.000 1.121 196 V CA 2.400 64.489 62.300 -0.352 0.000 1.127 196 V CB -0.724 30.825 31.823 -0.457 0.000 0.695 196 V HN 0.717 nan 8.190 nan 0.000 0.477 197 A N -0.869 121.855 122.820 -0.160 0.000 2.430 197 A HA 0.233 4.553 4.320 0.000 0.000 0.243 197 A C 1.964 179.525 177.584 -0.039 0.000 1.254 197 A CA 0.650 52.621 52.037 -0.110 0.000 0.914 197 A CB 0.072 19.019 19.000 -0.087 0.000 0.998 197 A HN 0.608 nan 8.150 nan 0.000 0.515 198 S N -0.661 115.037 115.700 -0.003 0.000 2.524 198 S HA 0.363 4.833 4.470 0.000 0.000 0.216 198 S C 0.342 174.983 174.600 0.068 0.000 0.987 198 S CA 0.008 58.230 58.200 0.036 0.000 0.909 198 S CB -0.219 63.009 63.200 0.048 0.000 0.781 198 S HN 0.346 nan 8.310 nan 0.000 0.521 199 I N 3.856 124.480 120.570 0.091 0.000 2.382 199 I HA 0.362 4.533 4.170 0.000 0.000 0.286 199 I C -2.514 173.664 176.117 0.102 0.000 1.002 199 I CA -2.707 58.679 61.300 0.144 0.000 1.135 199 I CB 2.009 40.186 38.000 0.296 0.000 1.288 199 I HN -0.036 nan 8.210 nan 0.000 0.448 200 P HA 0.072 nan 4.420 nan 0.000 0.264 200 P C 0.513 177.844 177.300 0.052 0.000 1.193 200 P CA -0.034 63.090 63.100 0.040 0.000 0.763 200 P CB 0.840 32.560 31.700 0.033 0.000 0.810 201 R N 2.492 123.005 120.500 0.022 0.000 2.159 201 R HA -0.237 4.103 4.340 0.000 0.000 0.249 201 R C 1.807 178.126 176.300 0.032 0.000 1.136 201 R CA 2.524 58.645 56.100 0.035 0.000 0.951 201 R CB -0.735 29.562 30.300 -0.005 0.000 0.876 201 R HN 0.666 nan 8.270 nan 0.000 0.440 202 D N 0.215 120.597 120.400 -0.030 0.000 2.190 202 D HA -0.198 4.442 4.640 0.000 0.000 0.200 202 D C 1.787 177.977 176.300 -0.184 0.000 0.992 202 D CA 1.420 55.346 54.000 -0.123 0.000 0.854 202 D CB -0.373 40.343 40.800 -0.141 0.000 0.936 202 D HN 0.396 nan 8.370 nan 0.000 0.462 203 I N -1.035 119.495 120.570 -0.067 0.000 2.703 203 I HA -0.062 4.108 4.170 0.000 0.000 0.259 203 I C 2.136 178.257 176.117 0.008 0.000 1.151 203 I CA -0.152 61.121 61.300 -0.046 0.000 1.470 203 I CB -0.243 37.779 38.000 0.037 0.000 1.112 203 I HN -0.194 nan 8.210 nan 0.000 0.437 204 F N 2.589 122.510 119.950 -0.049 0.000 2.021 204 F HA -0.357 4.170 4.527 0.000 0.000 0.297 204 F C 2.477 178.270 175.800 -0.012 0.000 1.152 204 F CA 2.209 60.201 58.000 -0.013 0.000 1.201 204 F CB -0.592 38.405 39.000 -0.006 0.000 0.951 204 F HN 0.030 nan 8.300 nan 0.000 0.504 205 E N -0.244 119.935 120.200 -0.035 0.000 2.164 205 E HA -0.353 3.997 4.350 0.000 0.000 0.206 205 E C 2.222 178.762 176.600 -0.100 0.000 1.032 205 E CA 1.383 57.773 56.400 -0.016 0.000 0.832 205 E CB -0.555 29.214 29.700 0.115 0.000 0.742 205 E HN 0.534 nan 8.360 nan 0.000 0.460 206 A N 1.032 123.742 122.820 -0.184 0.000 1.908 206 A HA -0.242 4.078 4.320 0.000 0.000 0.218 206 A C 1.999 179.288 177.584 -0.491 0.000 1.181 206 A CA 1.539 53.332 52.037 -0.407 0.000 0.627 206 A CB -0.280 18.497 19.000 -0.371 0.000 0.818 206 A HN 0.132 nan 8.150 nan 0.000 0.445 207 E N -0.620 119.356 120.200 -0.374 0.000 2.060 207 E HA -0.039 4.311 4.350 0.000 0.000 0.189 207 E C 2.139 178.452 176.600 -0.477 0.000 0.974 207 E CA 0.740 56.886 56.400 -0.424 0.000 0.808 207 E CB -0.560 28.990 29.700 -0.250 0.000 0.768 207 E HN 0.628 nan 8.360 nan 0.000 0.453 208 L N -0.144 120.752 121.223 -0.546 0.000 1.970 208 L HA -0.176 4.164 4.340 0.000 0.000 0.212 208 L C 2.121 178.758 176.870 -0.388 0.000 1.071 208 L CA 1.660 56.167 54.840 -0.555 0.000 0.751 208 L CB -0.216 41.174 42.059 -1.115 0.000 0.889 208 L HN 0.042 nan 8.230 nan 0.000 0.432 209 F N -0.058 119.783 119.950 -0.183 0.000 2.776 209 F HA 0.278 4.805 4.527 0.000 0.000 0.300 209 F C 1.392 177.304 175.800 0.187 0.000 1.116 209 F CA 0.264 58.260 58.000 -0.007 0.000 1.375 209 F CB 0.051 39.044 39.000 -0.012 0.000 1.109 209 F HN 0.353 nan 8.300 nan 0.000 0.585 210 G N 0.632 109.516 108.800 0.140 0.000 2.828 210 G HA2 -0.106 3.854 3.960 0.000 0.000 0.463 210 G HA3 -0.106 3.854 3.960 0.000 0.000 0.463 210 G C -1.566 173.506 174.900 0.287 0.000 1.394 210 G CA -0.393 44.800 45.100 0.156 0.000 0.862 210 G HN 0.512 nan 8.290 nan 0.000 0.540 211 Y N -2.665 117.684 120.300 0.082 0.000 2.638 211 Y HA 0.753 5.303 4.550 0.000 0.000 0.334 211 Y C -0.523 175.380 175.900 0.005 0.000 1.182 211 Y CA -1.854 56.283 58.100 0.061 0.000 1.102 211 Y CB 0.082 38.600 38.460 0.096 0.000 1.343 211 Y HN 0.722 nan 8.280 nan 0.000 0.463 212 E N 1.965 122.182 120.200 0.030 0.000 2.561 212 E HA 0.312 4.662 4.350 0.000 0.000 0.254 212 E C 0.522 176.984 176.600 -0.230 0.000 1.213 212 E CA -0.565 55.777 56.400 -0.098 0.000 0.995 212 E CB 1.178 30.849 29.700 -0.050 0.000 1.233 212 E HN 0.760 nan 8.360 nan 0.000 0.556 213 K N 0.257 120.543 120.400 -0.189 0.000 2.030 213 K HA -0.174 4.146 4.320 0.000 0.000 0.222 213 K C 1.108 177.578 176.600 -0.216 0.000 1.056 213 K CA 1.703 57.868 56.287 -0.205 0.000 0.957 213 K CB -0.558 31.863 32.500 -0.132 0.000 0.727 213 K HN 0.480 nan 8.250 nan 0.000 0.452 214 G N -0.577 108.134 108.800 -0.148 0.000 2.322 214 G HA2 0.538 4.498 3.960 0.000 0.000 0.309 214 G HA3 0.538 4.498 3.960 0.000 0.000 0.309 214 G C -0.510 174.336 174.900 -0.090 0.000 1.121 214 G CA 0.094 45.121 45.100 -0.122 0.000 0.886 214 G HN 0.400 nan 8.290 nan 0.000 0.447 215 A N 2.524 125.287 122.820 -0.094 0.000 1.974 215 A HA 0.738 5.058 4.320 0.000 0.000 0.153 215 A C -0.211 177.414 177.584 0.069 0.000 1.522 215 A CA -0.018 52.033 52.037 0.022 0.000 2.824 215 A CB -0.388 18.669 19.000 0.094 0.000 3.061 215 A HN 1.263 nan 8.150 nan 0.000 1.292 216 F N 0.956 120.953 119.950 0.079 0.000 2.362 216 F HA 0.702 5.229 4.527 0.000 0.000 0.340 216 F C 0.447 176.280 175.800 0.055 0.000 1.088 216 F CA -0.140 57.901 58.000 0.068 0.000 1.096 216 F CB -0.403 38.651 39.000 0.091 0.000 1.486 216 F HN 0.296 nan 8.300 nan 0.000 0.500 217 T N 0.364 115.068 114.554 0.249 0.000 2.853 217 T HA 0.418 4.768 4.350 0.000 0.000 0.298 217 T C 0.858 175.534 174.700 -0.039 0.000 0.978 217 T CA 0.430 62.585 62.100 0.092 0.000 1.152 217 T CB 0.245 69.220 68.868 0.179 0.000 0.914 217 T HN 1.479 nan 8.240 nan 0.000 0.539 218 G N 1.947 110.665 108.800 -0.136 0.000 2.201 218 G HA2 -0.112 3.848 3.960 0.000 0.000 0.212 218 G HA3 -0.112 3.848 3.960 0.000 0.000 0.212 218 G C 0.650 175.379 174.900 -0.284 0.000 0.994 218 G CA -0.180 44.843 45.100 -0.128 0.000 0.644 218 G HN 1.249 nan 8.290 nan 0.000 0.508 219 A N 0.958 123.494 122.820 -0.472 0.000 2.558 219 A HA 0.492 4.813 4.320 0.000 0.000 0.235 219 A C 1.957 179.325 177.584 -0.361 0.000 1.677 219 A CA 1.172 52.872 52.037 -0.561 0.000 1.531 219 A CB -0.641 18.041 19.000 -0.530 0.000 0.841 219 A HN 1.113 nan 8.150 nan 0.000 0.631 220 V N -0.578 119.180 119.914 -0.261 0.000 2.867 220 V HA -0.080 4.040 4.120 0.000 0.000 0.260 220 V C 1.022 177.015 176.094 -0.168 0.000 1.099 220 V CA 1.639 63.838 62.300 -0.169 0.000 1.122 220 V CB -1.073 30.688 31.823 -0.104 0.000 0.708 220 V HN 0.681 nan 8.190 nan 0.000 0.490 221 S N -1.849 113.711 115.700 -0.232 0.000 2.655 221 S HA 0.371 4.841 4.470 0.000 0.000 0.266 221 S C -0.513 173.933 174.600 -0.257 0.000 1.149 221 S CA -0.315 57.772 58.200 -0.188 0.000 0.818 221 S CB 1.698 64.831 63.200 -0.113 0.000 1.130 221 S HN 0.431 nan 8.310 nan 0.000 0.476 222 S N 0.836 116.436 115.700 -0.166 0.000 2.537 222 S HA 0.664 5.134 4.470 0.000 0.000 0.275 222 S C -0.883 173.683 174.600 -0.057 0.000 1.272 222 S CA -0.553 57.564 58.200 -0.138 0.000 1.050 222 S CB 0.155 63.310 63.200 -0.074 0.000 0.961 222 S HN 0.551 nan 8.310 nan 0.000 0.496 223 K N 1.621 122.042 120.400 0.034 0.000 2.422 223 K HA 0.358 4.678 4.320 0.000 0.000 0.251 223 K C -0.783 175.905 176.600 0.146 0.000 0.933 223 K CA -0.656 55.712 56.287 0.136 0.000 0.798 223 K CB 2.281 34.966 32.500 0.308 0.000 1.238 223 K HN 0.737 nan 8.250 nan 0.000 0.428 224 E N 0.984 121.225 120.200 0.068 0.000 2.360 224 E HA 0.122 4.472 4.350 0.000 0.000 0.269 224 E C -0.318 176.280 176.600 -0.004 0.000 1.022 224 E CA -0.253 56.181 56.400 0.057 0.000 0.887 224 E CB 0.795 30.517 29.700 0.038 0.000 0.990 224 E HN 0.725 nan 8.360 nan 0.000 0.426 225 G N 3.388 112.238 108.800 0.084 0.000 2.322 225 G HA2 0.151 4.111 3.960 0.000 0.000 0.309 225 G HA3 0.151 4.111 3.960 0.000 0.000 0.309 225 G C 0.411 175.328 174.900 0.029 0.000 1.121 225 G CA -0.485 44.624 45.100 0.014 0.000 0.886 225 G HN 0.704 nan 8.290 nan 0.000 0.447 226 F N 1.579 121.520 119.950 -0.015 0.000 2.064 226 F HA -0.342 4.185 4.527 0.000 0.000 0.293 226 F C 2.365 178.134 175.800 -0.052 0.000 1.086 226 F CA 1.789 59.749 58.000 -0.066 0.000 1.242 226 F CB -0.395 38.511 39.000 -0.158 0.000 0.970 226 F HN 0.511 nan 8.300 nan 0.000 0.494 227 F N 0.523 120.452 119.950 -0.034 0.000 2.167 227 F HA -0.308 4.219 4.527 0.000 0.000 0.301 227 F C 2.266 178.093 175.800 0.044 0.000 1.066 227 F CA 2.084 60.015 58.000 -0.115 0.000 1.285 227 F CB -0.416 38.340 39.000 -0.408 0.000 1.032 227 F HN 0.111 nan 8.300 nan 0.000 0.495 228 E N -0.536 119.850 120.200 0.311 0.000 2.030 228 E HA -0.153 4.197 4.350 0.000 0.000 0.189 228 E C 2.231 178.925 176.600 0.156 0.000 0.974 228 E CA 0.716 57.272 56.400 0.261 0.000 0.807 228 E CB -0.617 29.239 29.700 0.261 0.000 0.771 228 E HN 0.211 nan 8.360 nan 0.000 0.451 229 L N 1.135 122.444 121.223 0.143 0.000 2.283 229 L HA -0.154 4.186 4.340 0.000 0.000 0.217 229 L C 1.576 178.504 176.870 0.097 0.000 1.104 229 L CA 2.025 56.941 54.840 0.125 0.000 0.772 229 L CB -0.777 41.385 42.059 0.172 0.000 0.899 229 L HN 0.028 nan 8.230 nan 0.000 0.439 230 A N -0.540 122.318 122.820 0.062 0.000 2.460 230 A HA 0.079 4.399 4.320 0.000 0.000 0.258 230 A C 0.448 178.032 177.584 -0.000 0.000 1.300 230 A CA -0.246 51.784 52.037 -0.012 0.000 0.913 230 A CB -0.537 18.383 19.000 -0.133 0.000 1.031 230 A HN 0.509 nan 8.150 nan 0.000 0.512 231 D N -1.049 119.382 120.400 0.051 0.000 2.443 231 D HA 0.311 4.951 4.640 0.000 0.000 0.234 231 D C 1.648 177.982 176.300 0.056 0.000 1.172 231 D CA 2.077 56.118 54.000 0.068 0.000 0.878 231 D CB 0.371 41.227 40.800 0.093 0.000 1.204 231 D HN 0.465 nan 8.370 nan 0.000 0.453 232 G N 1.737 110.571 108.800 0.057 0.000 2.746 232 G HA2 -0.320 3.640 3.960 0.000 0.000 0.236 232 G HA3 -0.320 3.640 3.960 0.000 0.000 0.236 232 G C 0.946 175.883 174.900 0.061 0.000 1.172 232 G CA 1.007 46.140 45.100 0.056 0.000 0.736 232 G HN 0.912 nan 8.290 nan 0.000 0.519 233 G N -0.876 107.966 108.800 0.070 0.000 2.935 233 G HA2 0.489 4.449 3.960 0.000 0.000 0.157 233 G HA3 0.489 4.449 3.960 0.000 0.000 0.157 233 G C -0.021 174.945 174.900 0.110 0.000 1.712 233 G CA 1.232 46.405 45.100 0.122 0.000 1.071 233 G HN 1.024 nan 8.290 nan 0.000 0.539 234 T N -0.404 114.213 114.554 0.105 0.000 2.952 234 T HA 0.459 4.809 4.350 0.000 0.000 0.305 234 T C -1.373 173.180 174.700 -0.245 0.000 1.064 234 T CA -0.271 61.850 62.100 0.035 0.000 1.008 234 T CB 1.925 71.005 68.868 0.354 0.000 1.078 234 T HN 0.416 nan 8.240 nan 0.000 0.459 235 L N 3.669 124.712 121.223 -0.299 0.000 2.322 235 L HA 0.787 5.127 4.340 0.000 0.000 0.281 235 L C -1.461 175.196 176.870 -0.354 0.000 1.014 235 L CA -0.669 53.918 54.840 -0.423 0.000 0.815 235 L CB 0.845 42.595 42.059 -0.514 0.000 1.247 235 L HN 0.644 nan 8.230 nan 0.000 0.421 236 F N 6.203 125.785 119.950 -0.612 0.000 2.347 236 F HA 0.518 5.045 4.527 0.000 0.000 0.366 236 F C -1.155 174.490 175.800 -0.258 0.000 1.107 236 F CA -0.752 56.998 58.000 -0.418 0.000 1.058 236 F CB 0.844 39.543 39.000 -0.503 0.000 1.236 236 F HN 0.295 nan 8.300 nan 0.000 0.456 237 L N 6.820 127.600 121.223 -0.738 0.000 2.268 237 L HA 0.194 4.534 4.340 0.000 0.000 0.289 237 L C 1.033 177.403 176.870 -0.833 0.000 1.064 237 L CA -0.107 54.393 54.840 -0.568 0.000 0.824 237 L CB 0.742 42.648 42.059 -0.255 0.000 1.202 237 L HN 0.607 nan 8.230 nan 0.000 0.433 238 D N 1.522 121.533 120.400 -0.649 0.000 2.221 238 D HA -0.159 4.481 4.640 0.000 0.000 0.204 238 D C 0.535 176.678 176.300 -0.262 0.000 0.982 238 D CA 1.432 55.168 54.000 -0.440 0.000 0.857 238 D CB 0.446 41.155 40.800 -0.152 0.000 0.934 238 D HN 0.334 nan 8.370 nan 0.000 0.475 239 E N -0.345 119.713 120.200 -0.237 0.000 3.428 239 E HA 0.101 4.451 4.350 0.000 0.000 0.286 239 E C 0.323 176.840 176.600 -0.139 0.000 1.204 239 E CA -0.170 56.134 56.400 -0.159 0.000 1.015 239 E CB -0.025 29.590 29.700 -0.141 0.000 1.370 239 E HN 0.255 nan 8.360 nan 0.000 0.391 240 I N 0.345 120.856 120.570 -0.097 0.000 3.292 240 I HA -0.255 3.915 4.170 0.000 0.000 0.309 240 I C 1.509 177.665 176.117 0.065 0.000 1.258 240 I CA 1.435 62.742 61.300 0.012 0.000 1.339 240 I CB -0.182 37.866 38.000 0.080 0.000 1.062 240 I HN 0.249 nan 8.210 nan 0.000 0.579 241 G N -0.148 108.637 108.800 -0.023 0.000 2.743 241 G HA2 0.010 3.970 3.960 0.000 0.000 0.206 241 G HA3 0.010 3.970 3.960 0.000 0.000 0.206 241 G C 1.044 175.924 174.900 -0.033 0.000 1.115 241 G CA -0.132 44.966 45.100 -0.003 0.000 0.782 241 G HN 0.277 nan 8.290 nan 0.000 0.524 242 E N 0.922 121.057 120.200 -0.109 0.000 2.370 242 E HA 0.234 4.584 4.350 0.000 0.000 0.194 242 E C 0.121 176.618 176.600 -0.171 0.000 1.057 242 E CA -0.252 56.065 56.400 -0.138 0.000 1.011 242 E CB 0.301 29.892 29.700 -0.182 0.000 1.132 242 E HN 0.318 nan 8.360 nan 0.000 0.450 243 L N 2.510 123.670 121.223 -0.105 0.000 2.278 243 L HA 0.100 4.440 4.340 0.000 0.000 0.287 243 L C 0.744 177.606 176.870 -0.013 0.000 1.072 243 L CA -0.440 54.370 54.840 -0.050 0.000 0.819 243 L CB 0.708 42.770 42.059 0.005 0.000 1.176 243 L HN 0.047 nan 8.230 nan 0.000 0.435 244 S N 3.392 119.106 115.700 0.024 0.000 2.546 244 S HA 0.001 4.471 4.470 0.000 0.000 0.290 244 S C 1.162 175.757 174.600 -0.009 0.000 1.290 244 S CA -0.562 57.647 58.200 0.015 0.000 1.069 244 S CB 0.675 63.902 63.200 0.044 0.000 0.846 244 S HN 0.570 nan 8.310 nan 0.000 0.495 245 L N 2.263 123.465 121.223 -0.036 0.000 2.357 245 L HA -0.165 4.175 4.340 0.000 0.000 0.220 245 L C 2.367 179.200 176.870 -0.062 0.000 1.123 245 L CA 1.625 56.422 54.840 -0.072 0.000 0.782 245 L CB -0.514 41.509 42.059 -0.060 0.000 0.910 245 L HN 0.752 nan 8.230 nan 0.000 0.442 246 E N -0.850 119.333 120.200 -0.027 0.000 2.030 246 E HA -0.056 4.294 4.350 0.000 0.000 0.189 246 E C 2.358 178.956 176.600 -0.004 0.000 0.974 246 E CA 0.948 57.333 56.400 -0.025 0.000 0.807 246 E CB -0.405 29.286 29.700 -0.015 0.000 0.771 246 E HN 0.379 nan 8.360 nan 0.000 0.451 247 A N 1.116 123.977 122.820 0.068 0.000 2.009 247 A HA -0.363 3.957 4.320 0.000 0.000 0.222 247 A C 2.072 179.741 177.584 0.143 0.000 1.175 247 A CA 1.961 54.120 52.037 0.203 0.000 0.651 247 A CB -0.623 18.544 19.000 0.279 0.000 0.815 247 A HN 0.234 nan 8.150 nan 0.000 0.459 248 Q N -1.178 118.625 119.800 0.005 0.000 2.046 248 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 248 Q C 2.535 178.495 176.000 -0.068 0.000 0.975 248 Q CA 1.370 57.116 55.803 -0.095 0.000 0.836 248 Q CB -0.337 28.228 28.738 -0.287 0.000 0.896 248 Q HN 0.708 nan 8.270 nan 0.000 0.428 249 A N 1.138 123.913 122.820 -0.074 0.000 1.898 249 A HA -0.219 4.101 4.320 0.000 0.000 0.216 249 A C 1.961 179.501 177.584 -0.074 0.000 1.181 249 A CA 1.588 53.583 52.037 -0.070 0.000 0.620 249 A CB -0.377 18.580 19.000 -0.071 0.000 0.819 249 A HN 0.190 nan 8.150 nan 0.000 0.442 250 K N -0.430 119.907 120.400 -0.106 0.000 1.991 250 K HA -0.128 4.192 4.320 0.000 0.000 0.212 250 K C 1.946 178.477 176.600 -0.114 0.000 1.049 250 K CA 1.668 57.789 56.287 -0.277 0.000 0.932 250 K CB -0.419 31.690 32.500 -0.650 0.000 0.717 250 K HN 0.432 nan 8.250 nan 0.000 0.441 251 L N 0.748 122.061 121.223 0.150 0.000 1.963 251 L HA -0.270 4.070 4.340 0.000 0.000 0.220 251 L C 2.434 179.347 176.870 0.072 0.000 1.076 251 L CA 1.456 56.402 54.840 0.177 0.000 0.772 251 L CB -0.560 41.609 42.059 0.184 0.000 0.892 251 L HN 0.365 nan 8.230 nan 0.000 0.435 252 L N 0.304 121.551 121.223 0.040 0.000 2.034 252 L HA -0.310 4.030 4.340 0.000 0.000 0.217 252 L C 2.638 179.526 176.870 0.030 0.000 1.077 252 L CA 2.457 57.320 54.840 0.039 0.000 0.769 252 L CB -0.838 41.226 42.059 0.008 0.000 0.890 252 L HN 0.289 nan 8.230 nan 0.000 0.435 253 R N -0.686 119.809 120.500 -0.008 0.000 2.094 253 R HA -0.164 4.176 4.340 0.000 0.000 0.239 253 R C 1.999 178.297 176.300 -0.003 0.000 1.137 253 R CA 2.577 58.665 56.100 -0.021 0.000 0.943 253 R CB -0.793 29.469 30.300 -0.063 0.000 0.850 253 R HN 0.365 nan 8.270 nan 0.000 0.433 254 V N 1.373 121.270 119.914 -0.028 0.000 2.214 254 V HA -0.319 3.801 4.120 0.000 0.000 0.247 254 V C 2.466 178.611 176.094 0.084 0.000 1.051 254 V CA 2.365 64.657 62.300 -0.012 0.000 1.003 254 V CB -0.645 31.023 31.823 -0.259 0.000 0.635 254 V HN 0.392 nan 8.190 nan 0.000 0.447 255 I N -0.271 120.371 120.570 0.120 0.000 2.132 255 I HA -0.440 3.730 4.170 0.000 0.000 0.238 255 I C 2.638 178.818 176.117 0.105 0.000 1.012 255 I CA 2.469 63.855 61.300 0.142 0.000 1.288 255 I CB -0.431 37.649 38.000 0.134 0.000 0.997 255 I HN 0.431 nan 8.210 nan 0.000 0.402 256 E N 0.148 120.395 120.200 0.078 0.000 2.016 256 E HA -0.174 4.176 4.350 0.000 0.000 0.190 256 E C 2.273 178.907 176.600 0.055 0.000 0.985 256 E CA 1.676 58.114 56.400 0.063 0.000 0.802 256 E CB -0.076 29.654 29.700 0.050 0.000 0.762 256 E HN 0.581 nan 8.360 nan 0.000 0.448 257 S N -0.996 114.730 115.700 0.044 0.000 2.351 257 S HA -0.100 4.370 4.470 0.000 0.000 0.220 257 S C 1.825 176.455 174.600 0.049 0.000 1.035 257 S CA 1.473 59.692 58.200 0.032 0.000 1.031 257 S CB -0.319 62.886 63.200 0.007 0.000 0.928 257 S HN 0.475 nan 8.310 nan 0.000 0.433 258 G N 1.422 110.270 108.800 0.080 0.000 2.481 258 G HA2 -0.104 3.856 3.960 0.000 0.000 0.200 258 G HA3 -0.104 3.856 3.960 0.000 0.000 0.200 258 G C -0.010 174.981 174.900 0.152 0.000 1.012 258 G CA 0.025 45.192 45.100 0.111 0.000 0.676 258 G HN 0.882 nan 8.290 nan 0.000 0.488 259 K N 0.361 120.817 120.400 0.094 0.000 2.221 259 K HA 0.794 5.114 4.320 0.000 0.000 0.243 259 K C -0.929 175.718 176.600 0.080 0.000 0.968 259 K CA -0.857 55.474 56.287 0.074 0.000 0.846 259 K CB 2.409 34.855 32.500 -0.090 0.000 1.141 259 K HN 1.049 nan 8.250 nan 0.000 0.434 260 F N -1.483 118.321 119.950 -0.243 0.000 2.623 260 F HA 0.382 4.909 4.527 0.000 0.000 0.323 260 F C -1.546 174.080 175.800 -0.290 0.000 1.158 260 F CA -1.344 56.468 58.000 -0.313 0.000 1.030 260 F CB 0.706 39.536 39.000 -0.284 0.000 1.280 260 F HN 0.430 nan 8.300 nan 0.000 0.474 261 Y N 3.517 123.648 120.300 -0.282 0.000 2.511 261 Y HA 0.257 4.807 4.550 0.000 0.000 0.332 261 Y C 1.474 177.188 175.900 -0.309 0.000 1.177 261 Y CA -0.248 57.669 58.100 -0.304 0.000 1.422 261 Y CB 0.545 38.911 38.460 -0.157 0.000 1.271 261 Y HN 0.719 nan 8.280 nan 0.000 0.550 262 R N 1.737 122.147 120.500 -0.151 0.000 3.151 262 R HA 0.105 4.446 4.340 0.000 0.000 0.283 262 R C -0.582 175.781 176.300 0.104 0.000 1.140 262 R CA -0.366 55.730 56.100 -0.008 0.000 1.162 262 R CB 0.095 30.413 30.300 0.029 0.000 1.121 262 R HN 0.669 nan 8.270 nan 0.000 0.552 263 L N 1.311 122.647 121.223 0.189 0.000 2.268 263 L HA 0.211 4.551 4.340 0.000 0.000 0.289 263 L C 0.258 177.240 176.870 0.186 0.000 1.064 263 L CA 0.597 55.552 54.840 0.192 0.000 0.824 263 L CB 1.254 43.464 42.059 0.251 0.000 1.202 263 L HN 1.000 nan 8.230 nan 0.000 0.433 264 G N 2.808 111.668 108.800 0.100 0.000 2.256 264 G HA2 -0.171 3.789 3.960 0.000 0.000 0.272 264 G HA3 -0.171 3.789 3.960 0.000 0.000 0.272 264 G C 0.115 175.022 174.900 0.012 0.000 1.076 264 G CA 0.053 45.185 45.100 0.052 0.000 0.882 264 G HN 0.985 nan 8.290 nan 0.000 0.497 265 G N -1.042 107.759 108.800 0.001 0.000 2.658 265 G HA2 0.813 4.773 3.960 0.000 0.000 0.292 265 G HA3 0.813 4.773 3.960 0.000 0.000 0.292 265 G C -0.461 174.394 174.900 -0.075 0.000 1.320 265 G CA -1.069 44.017 45.100 -0.023 0.000 0.933 265 G HN 0.615 nan 8.290 nan 0.000 0.476 266 R N 1.266 121.713 120.500 -0.088 0.000 2.850 266 R HA 0.365 4.705 4.340 0.000 0.000 0.266 266 R C -1.283 174.970 176.300 -0.078 0.000 1.782 266 R CA -0.749 55.239 56.100 -0.187 0.000 1.310 266 R CB 1.130 31.308 30.300 -0.203 0.000 1.337 266 R HN 0.768 nan 8.270 nan 0.000 0.546 267 K N 0.511 120.961 120.400 0.083 0.000 2.669 267 K HA 0.134 4.454 4.320 0.000 0.000 0.274 267 K C -1.221 175.526 176.600 0.245 0.000 1.057 267 K CA -0.787 55.593 56.287 0.155 0.000 1.001 267 K CB 1.112 33.637 32.500 0.041 0.000 1.384 267 K HN 0.211 nan 8.250 nan 0.000 0.418 268 E N 1.991 122.303 120.200 0.188 0.000 2.415 268 E HA 0.040 4.390 4.350 0.000 0.000 0.263 268 E C -0.586 175.899 176.600 -0.192 0.000 0.995 268 E CA -0.081 56.206 56.400 -0.189 0.000 0.915 268 E CB 0.445 30.026 29.700 -0.197 0.000 0.951 268 E HN 0.259 nan 8.360 nan 0.000 0.449 269 I N 3.944 124.288 120.570 -0.376 0.000 2.306 269 I HA 0.090 4.261 4.170 0.000 0.000 0.288 269 I C 0.216 176.247 176.117 -0.144 0.000 1.036 269 I CA 0.096 61.200 61.300 -0.327 0.000 1.221 269 I CB 1.242 38.825 38.000 -0.694 0.000 1.385 269 I HN 0.424 nan 8.210 nan 0.000 0.472 270 E N 6.139 126.334 120.200 -0.008 0.000 2.216 270 E HA 0.699 5.049 4.350 0.000 0.000 0.279 270 E C -1.150 175.545 176.600 0.158 0.000 0.997 270 E CA -0.628 55.819 56.400 0.077 0.000 0.817 270 E CB 1.400 31.124 29.700 0.041 0.000 1.096 270 E HN 0.444 nan 8.360 nan 0.000 0.393 271 V N 1.102 121.147 119.914 0.219 0.000 3.049 271 V HA 0.490 4.610 4.120 0.000 0.000 0.309 271 V C -0.933 175.268 176.094 0.178 0.000 1.148 271 V CA -1.053 61.385 62.300 0.229 0.000 0.990 271 V CB 1.889 33.928 31.823 0.360 0.000 1.039 271 V HN 0.787 nan 8.190 nan 0.000 0.430 272 N N 1.579 120.357 118.700 0.131 0.000 2.976 272 N HA 0.607 5.347 4.740 0.000 0.000 0.255 272 N C -1.228 174.327 175.510 0.075 0.000 1.312 272 N CA -0.225 52.885 53.050 0.098 0.000 0.897 272 N CB 1.238 39.770 38.487 0.074 0.000 1.184 272 N HN 0.674 nan 8.380 nan 0.000 0.497 273 V N 1.734 121.692 119.914 0.073 0.000 2.630 273 V HA 0.465 4.585 4.120 0.000 0.000 0.305 273 V C -0.030 176.057 176.094 -0.011 0.000 1.046 273 V CA -0.757 61.537 62.300 -0.011 0.000 0.934 273 V CB 1.681 33.414 31.823 -0.150 0.000 1.003 273 V HN 0.456 nan 8.190 nan 0.000 0.451 274 R N 4.180 124.664 120.500 -0.027 0.000 2.207 274 R HA 0.419 4.760 4.340 0.000 0.000 0.334 274 R C -0.923 175.357 176.300 -0.035 0.000 1.013 274 R CA -0.615 55.489 56.100 0.007 0.000 0.858 274 R CB 0.929 31.261 30.300 0.053 0.000 1.094 274 R HN 0.442 nan 8.270 nan 0.000 0.457 275 I N 6.639 127.206 120.570 -0.005 0.000 2.312 275 I HA 0.232 4.402 4.170 0.000 0.000 0.291 275 I C 0.047 176.190 176.117 0.044 0.000 1.031 275 I CA -0.483 60.805 61.300 -0.020 0.000 1.293 275 I CB 0.915 38.934 38.000 0.032 0.000 1.403 275 I HN 0.378 nan 8.210 nan 0.000 0.484 276 L N 6.914 128.171 121.223 0.056 0.000 2.417 276 L HA 0.594 4.934 4.340 0.000 0.000 0.259 276 L C -0.072 176.892 176.870 0.156 0.000 1.023 276 L CA -0.284 54.660 54.840 0.173 0.000 0.901 276 L CB 1.387 43.626 42.059 0.300 0.000 1.227 276 L HN 0.626 nan 8.230 nan 0.000 0.454 277 A N 2.906 125.753 122.820 0.045 0.000 2.430 277 A HA 1.040 5.361 4.320 0.000 0.000 0.300 277 A C -0.845 176.725 177.584 -0.024 0.000 1.124 277 A CA -0.255 51.697 52.037 -0.141 0.000 0.766 277 A CB 2.207 21.130 19.000 -0.130 0.000 1.328 277 A HN 0.730 nan 8.150 nan 0.000 0.424 278 A N -0.481 122.270 122.820 -0.115 0.000 2.581 278 A HA 0.742 5.062 4.320 0.000 0.000 0.294 278 A C -0.512 177.041 177.584 -0.051 0.000 1.035 278 A CA 0.397 52.426 52.037 -0.012 0.000 0.684 278 A CB 0.492 19.555 19.000 0.105 0.000 1.282 278 A HN 2.385 nan 8.150 nan 0.000 0.417 279 T N -0.738 113.794 114.554 -0.037 0.000 2.778 279 T HA 0.566 4.916 4.350 0.000 0.000 0.293 279 T C 0.929 175.608 174.700 -0.034 0.000 1.144 279 T CA 0.323 62.396 62.100 -0.046 0.000 1.010 279 T CB 0.963 69.787 68.868 -0.073 0.000 1.325 279 T HN 1.149 nan 8.240 nan 0.000 0.515 280 N N 1.268 119.947 118.700 -0.035 0.000 2.131 280 N HA 0.064 4.805 4.740 0.000 0.000 0.190 280 N C 0.792 176.270 175.510 -0.053 0.000 1.055 280 N CA 0.216 53.249 53.050 -0.029 0.000 0.853 280 N CB -0.782 37.694 38.487 -0.019 0.000 1.035 280 N HN 0.611 nan 8.380 nan 0.000 0.440 281 R N 1.770 122.230 120.500 -0.067 0.000 2.505 281 R HA -0.099 4.241 4.340 0.000 0.000 0.274 281 R C -0.671 175.556 176.300 -0.122 0.000 0.955 281 R CA 0.068 56.116 56.100 -0.087 0.000 1.109 281 R CB -0.780 29.464 30.300 -0.093 0.000 0.890 281 R HN 0.553 nan 8.270 nan 0.000 0.415 282 N N 4.325 122.962 118.700 -0.106 0.000 2.468 282 N HA -0.039 4.701 4.740 0.000 0.000 0.265 282 N C 0.927 176.303 175.510 -0.224 0.000 1.199 282 N CA -0.065 52.916 53.050 -0.116 0.000 0.928 282 N CB 0.428 38.878 38.487 -0.062 0.000 1.059 282 N HN 0.523 nan 8.380 nan 0.000 0.467 283 I N 3.604 123.948 120.570 -0.375 0.000 2.193 283 I HA -0.183 3.987 4.170 0.000 0.000 0.240 283 I C 1.827 177.593 176.117 -0.585 0.000 1.084 283 I CA 1.152 61.970 61.300 -0.803 0.000 1.365 283 I CB -0.966 35.990 38.000 -1.739 0.000 1.064 283 I HN 0.684 nan 8.210 nan 0.000 0.410 284 K N 0.341 120.591 120.400 -0.251 0.000 2.207 284 K HA -0.290 4.030 4.320 0.000 0.000 0.208 284 K C 1.968 178.564 176.600 -0.005 0.000 1.046 284 K CA 2.007 58.344 56.287 0.084 0.000 0.929 284 K CB -0.088 32.528 32.500 0.193 0.000 0.720 284 K HN 0.266 nan 8.250 nan 0.000 0.463 285 E N 1.181 121.341 120.200 -0.066 0.000 2.030 285 E HA -0.041 4.309 4.350 0.000 0.000 0.189 285 E C 1.821 178.390 176.600 -0.053 0.000 0.974 285 E CA 0.884 57.258 56.400 -0.043 0.000 0.807 285 E CB -0.374 29.299 29.700 -0.046 0.000 0.771 285 E HN 0.172 nan 8.360 nan 0.000 0.451 286 L N 0.144 121.303 121.223 -0.105 0.000 2.137 286 L HA -0.228 4.112 4.340 0.000 0.000 0.213 286 L C 2.341 179.212 176.870 0.001 0.000 1.085 286 L CA 0.995 55.795 54.840 -0.067 0.000 0.760 286 L CB -0.495 41.489 42.059 -0.124 0.000 0.893 286 L HN 0.106 nan 8.230 nan 0.000 0.434 287 V N 0.092 119.984 119.914 -0.037 0.000 2.232 287 V HA -0.392 3.728 4.120 0.000 0.000 0.241 287 V C 2.436 178.582 176.094 0.086 0.000 1.036 287 V CA 2.304 64.653 62.300 0.082 0.000 0.993 287 V CB -0.482 31.402 31.823 0.102 0.000 0.639 287 V HN 0.428 nan 8.190 nan 0.000 0.459 288 K N -0.311 120.130 120.400 0.069 0.000 2.281 288 K HA -0.223 4.097 4.320 0.000 0.000 0.203 288 K C 2.008 178.630 176.600 0.037 0.000 1.046 288 K CA 1.541 57.862 56.287 0.057 0.000 0.938 288 K CB -0.156 32.376 32.500 0.054 0.000 0.737 288 K HN 0.566 nan 8.250 nan 0.000 0.458 289 E N 0.237 120.453 120.200 0.027 0.000 2.515 289 E HA -0.066 4.284 4.350 0.000 0.000 0.201 289 E C -0.097 176.516 176.600 0.022 0.000 1.071 289 E CA 0.379 56.789 56.400 0.017 0.000 0.880 289 E CB -0.275 29.428 29.700 0.005 0.000 0.828 289 E HN 0.445 nan 8.360 nan 0.000 0.540 290 G N 2.176 110.997 108.800 0.035 0.000 2.415 290 G HA2 -0.248 3.712 3.960 0.000 0.000 0.283 290 G HA3 -0.248 3.712 3.960 0.000 0.000 0.283 290 G C 0.300 175.219 174.900 0.032 0.000 1.014 290 G CA 0.621 45.741 45.100 0.033 0.000 1.323 290 G HN 0.227 nan 8.290 nan 0.000 0.502 291 K N -0.368 120.066 120.400 0.057 0.000 2.598 291 K HA 0.141 4.461 4.320 0.000 0.000 0.169 291 K C -0.721 175.944 176.600 0.108 0.000 1.370 291 K CA -0.164 56.155 56.287 0.053 0.000 1.121 291 K CB -0.010 32.515 32.500 0.041 0.000 1.178 291 K HN 0.722 nan 8.250 nan 0.000 0.536 292 F N 1.691 121.618 119.950 -0.037 0.000 2.722 292 F HA 0.432 4.959 4.527 0.000 0.000 0.336 292 F C -0.449 175.341 175.800 -0.017 0.000 1.216 292 F CA -0.659 57.315 58.000 -0.044 0.000 1.065 292 F CB 1.009 39.949 39.000 -0.102 0.000 1.325 292 F HN -0.226 nan 8.300 nan 0.000 0.524 293 R N 3.871 124.184 120.500 -0.312 0.000 2.784 293 R HA 0.074 4.414 4.340 0.000 0.000 0.266 293 R C 1.050 177.454 176.300 0.173 0.000 1.044 293 R CA -0.173 55.876 56.100 -0.086 0.000 1.151 293 R CB 0.567 30.755 30.300 -0.187 0.000 1.037 293 R HN 0.736 nan 8.270 nan 0.000 0.478 294 E N 1.966 122.235 120.200 0.114 0.000 2.004 294 E HA -0.180 4.170 4.350 0.000 0.000 0.193 294 E C 1.459 178.116 176.600 0.095 0.000 0.985 294 E CA 1.861 58.342 56.400 0.135 0.000 0.832 294 E CB -0.365 29.280 29.700 -0.091 0.000 0.787 294 E HN 0.704 nan 8.360 nan 0.000 0.466 295 D N 1.522 121.840 120.400 -0.137 0.000 2.263 295 D HA -0.245 4.395 4.640 0.000 0.000 0.193 295 D C 2.089 178.466 176.300 0.129 0.000 1.013 295 D CA 1.138 55.085 54.000 -0.088 0.000 0.892 295 D CB -0.778 39.970 40.800 -0.087 0.000 0.909 295 D HN 0.134 nan 8.370 nan 0.000 0.449 296 L N -1.231 120.078 121.223 0.144 0.000 1.948 296 L HA -0.242 4.098 4.340 0.000 0.000 0.212 296 L C 2.423 179.568 176.870 0.458 0.000 1.074 296 L CA 1.685 56.646 54.840 0.202 0.000 0.753 296 L CB -0.521 41.528 42.059 -0.017 0.000 0.888 296 L HN 0.053 nan 8.230 nan 0.000 0.432 297 Y N 0.251 120.883 120.300 0.553 0.000 2.062 297 Y HA -0.396 4.154 4.550 0.000 0.000 0.273 297 Y C 2.543 178.651 175.900 0.346 0.000 1.206 297 Y CA 1.832 60.211 58.100 0.466 0.000 1.125 297 Y CB -1.319 37.392 38.460 0.419 0.000 0.951 297 Y HN 0.251 nan 8.280 nan 0.000 0.501 298 Y N -0.747 119.658 120.300 0.174 0.000 2.181 298 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 298 Y C 2.644 178.566 175.900 0.036 0.000 1.179 298 Y CA 1.372 59.480 58.100 0.015 0.000 1.179 298 Y CB -0.127 38.355 38.460 0.037 0.000 0.973 298 Y HN -0.001 nan 8.280 nan 0.000 0.519 299 R N -0.299 120.359 120.500 0.262 0.000 2.300 299 R HA 0.060 4.400 4.340 0.000 0.000 0.199 299 R C 1.700 178.098 176.300 0.163 0.000 0.920 299 R CA 0.306 56.511 56.100 0.176 0.000 1.046 299 R CB 0.107 30.504 30.300 0.161 0.000 0.984 299 R HN 0.421 nan 8.270 nan 0.000 0.493 300 L N -1.353 119.999 121.223 0.215 0.000 2.185 300 L HA 0.130 4.470 4.340 0.000 0.000 0.198 300 L C 1.944 178.887 176.870 0.121 0.000 1.079 300 L CA 0.935 55.893 54.840 0.197 0.000 0.780 300 L CB -0.719 41.515 42.059 0.292 0.000 0.955 300 L HN 0.156 nan 8.230 nan 0.000 0.462 301 G N -0.199 108.649 108.800 0.080 0.000 3.079 301 G HA2 0.011 3.971 3.960 0.000 0.000 0.205 301 G HA3 0.011 3.971 3.960 0.000 0.000 0.205 301 G C 1.312 176.170 174.900 -0.070 0.000 1.203 301 G CA 0.116 45.188 45.100 -0.047 0.000 0.929 301 G HN 0.138 nan 8.290 nan 0.000 0.498 302 V N -0.009 119.898 119.914 -0.012 0.000 2.332 302 V HA -0.052 4.068 4.120 0.000 0.000 0.248 302 V C 0.951 177.033 176.094 -0.020 0.000 1.055 302 V CA 1.102 63.392 62.300 -0.017 0.000 1.038 302 V CB -0.231 31.605 31.823 0.022 0.000 0.651 302 V HN 0.291 nan 8.190 nan 0.000 0.450 303 I N 0.007 120.578 120.570 0.002 0.000 2.439 303 I HA 0.397 4.567 4.170 0.000 0.000 0.283 303 I C -0.299 175.826 176.117 0.012 0.000 1.023 303 I CA -0.473 60.830 61.300 0.005 0.000 1.100 303 I CB 1.607 39.620 38.000 0.021 0.000 1.238 303 I HN 0.149 nan 8.210 nan 0.000 0.445 304 E N 5.402 125.600 120.200 -0.004 0.000 2.195 304 E HA 0.606 4.956 4.350 0.000 0.000 0.271 304 E C -1.324 175.279 176.600 0.006 0.000 0.923 304 E CA -0.808 55.597 56.400 0.008 0.000 0.790 304 E CB 1.769 31.466 29.700 -0.004 0.000 1.155 304 E HN 0.308 nan 8.360 nan 0.000 0.402 305 I N 3.467 124.047 120.570 0.016 0.000 2.411 305 I HA 0.159 4.329 4.170 0.000 0.000 0.284 305 I C -0.795 175.321 176.117 -0.001 0.000 1.012 305 I CA -0.535 60.767 61.300 0.003 0.000 1.119 305 I CB 1.561 39.565 38.000 0.007 0.000 1.261 305 I HN 0.428 nan 8.210 nan 0.000 0.448 306 E N 6.520 126.712 120.200 -0.013 0.000 2.167 306 E HA 0.424 4.774 4.350 0.000 0.000 0.284 306 E C -0.869 175.711 176.600 -0.032 0.000 1.016 306 E CA -0.115 56.276 56.400 -0.015 0.000 0.817 306 E CB 0.550 30.241 29.700 -0.014 0.000 1.080 306 E HN 0.217 nan 8.360 nan 0.000 0.397 307 I N 7.360 127.913 120.570 -0.029 0.000 2.557 307 I HA 0.226 4.396 4.170 0.000 0.000 0.277 307 I C -2.243 173.855 176.117 -0.031 0.000 1.106 307 I CA -2.802 58.469 61.300 -0.048 0.000 1.180 307 I CB 0.299 38.269 38.000 -0.050 0.000 1.392 307 I HN 0.301 nan 8.210 nan 0.000 0.506 308 P HA 0.142 nan 4.420 nan 0.000 0.266 308 P C -2.448 174.851 177.300 -0.002 0.000 1.195 308 P CA -0.748 62.348 63.100 -0.008 0.000 0.768 308 P CB -0.062 31.633 31.700 -0.010 0.000 0.838 309 P HA 0.079 nan 4.420 nan 0.000 0.275 309 P C 1.392 178.714 177.300 0.037 0.000 1.270 309 P CA -0.234 62.893 63.100 0.045 0.000 0.791 309 P CB 0.855 32.616 31.700 0.101 0.000 1.089 310 L N 0.084 121.332 121.223 0.041 0.000 1.978 310 L HA -0.262 4.078 4.340 0.000 0.000 0.218 310 L C 2.921 179.832 176.870 0.068 0.000 1.075 310 L CA 2.106 56.968 54.840 0.037 0.000 0.767 310 L CB -0.927 41.158 42.059 0.043 0.000 0.890 310 L HN 0.389 nan 8.230 nan 0.000 0.434 311 R N 0.084 120.643 120.500 0.099 0.000 2.246 311 R HA -0.274 4.067 4.340 0.000 0.000 0.266 311 R C 1.406 177.740 176.300 0.057 0.000 1.163 311 R CA 2.135 58.284 56.100 0.080 0.000 0.992 311 R CB -0.582 29.773 30.300 0.091 0.000 0.895 311 R HN 0.526 nan 8.270 nan 0.000 0.465 312 E N -0.452 119.776 120.200 0.047 0.000 2.548 312 E HA 0.158 4.508 4.350 0.000 0.000 0.206 312 E C -0.298 176.311 176.600 0.015 0.000 1.005 312 E CA -0.133 56.284 56.400 0.029 0.000 0.951 312 E CB 0.736 30.452 29.700 0.026 0.000 1.035 312 E HN 0.113 nan 8.360 nan 0.000 0.470 313 R N 0.605 121.114 120.500 0.015 0.000 2.629 313 R HA 0.247 4.587 4.340 0.000 0.000 0.275 313 R C 0.393 176.702 176.300 0.015 0.000 1.719 313 R CA -0.044 56.055 56.100 -0.000 0.000 1.472 313 R CB 0.532 30.817 30.300 -0.026 0.000 1.237 313 R HN -0.072 nan 8.270 nan 0.000 0.589 314 K N 0.510 120.925 120.400 0.024 0.000 2.202 314 K HA -0.023 4.297 4.320 0.000 0.000 0.201 314 K C 0.771 177.391 176.600 0.032 0.000 1.051 314 K CA 0.768 57.077 56.287 0.036 0.000 0.977 314 K CB 0.473 32.996 32.500 0.039 0.000 0.792 314 K HN 0.170 nan 8.250 nan 0.000 0.469 315 E N 1.365 121.582 120.200 0.027 0.000 2.396 315 E HA -0.157 4.193 4.350 0.000 0.000 0.200 315 E C 0.788 177.410 176.600 0.035 0.000 1.023 315 E CA 1.084 57.503 56.400 0.032 0.000 0.857 315 E CB -0.108 29.610 29.700 0.030 0.000 0.775 315 E HN 0.318 nan 8.360 nan 0.000 0.525 316 D N -0.556 119.859 120.400 0.025 0.000 2.392 316 D HA 0.098 4.738 4.640 0.000 0.000 0.206 316 D C 1.790 178.102 176.300 0.019 0.000 1.046 316 D CA 0.068 54.084 54.000 0.026 0.000 0.865 316 D CB 0.261 41.064 40.800 0.004 0.000 0.969 316 D HN 0.243 nan 8.370 nan 0.000 0.509 317 I N 1.563 122.139 120.570 0.009 0.000 2.142 317 I HA -0.254 3.916 4.170 0.000 0.000 0.240 317 I C 2.578 178.683 176.117 -0.019 0.000 1.078 317 I CA 1.193 62.483 61.300 -0.018 0.000 1.343 317 I CB -0.544 37.478 38.000 0.036 0.000 1.046 317 I HN -0.056 nan 8.210 nan 0.000 0.405 318 I N -0.245 120.328 120.570 0.006 0.000 2.133 318 I HA -0.069 4.101 4.170 0.000 0.000 0.238 318 I C -0.519 175.632 176.117 0.055 0.000 1.074 318 I CA 0.954 62.251 61.300 -0.005 0.000 1.342 318 I CB -2.610 35.414 38.000 0.039 0.000 1.053 318 I HN 0.035 nan 8.210 nan 0.000 0.404 319 P HA -0.204 nan 4.420 nan 0.000 0.216 319 P C 2.168 179.545 177.300 0.128 0.000 1.167 319 P CA 1.715 64.877 63.100 0.104 0.000 0.914 319 P CB -0.072 31.676 31.700 0.080 0.000 0.793 320 L N -0.883 120.407 121.223 0.112 0.000 1.944 320 L HA -0.296 4.044 4.340 0.000 0.000 0.218 320 L C 2.584 179.687 176.870 0.389 0.000 1.075 320 L CA 2.175 57.133 54.840 0.196 0.000 0.767 320 L CB -1.478 40.738 42.059 0.262 0.000 0.890 320 L HN -0.054 nan 8.230 nan 0.000 0.434 321 A N -0.077 122.878 122.820 0.226 0.000 1.957 321 A HA -0.367 3.954 4.320 0.000 0.000 0.224 321 A C 2.033 179.821 177.584 0.341 0.000 1.287 321 A CA 2.672 54.744 52.037 0.058 0.000 0.682 321 A CB -1.027 17.741 19.000 -0.386 0.000 0.833 321 A HN 0.605 nan 8.150 nan 0.000 0.482 322 N N -1.346 117.597 118.700 0.404 0.000 2.022 322 N HA -0.186 4.554 4.740 0.000 0.000 0.194 322 N C 1.766 177.499 175.510 0.371 0.000 1.057 322 N CA 1.548 54.947 53.050 0.581 0.000 0.849 322 N CB -0.961 37.730 38.487 0.339 0.000 1.044 322 N HN 0.735 nan 8.380 nan 0.000 0.424 323 H N 0.549 119.666 119.070 0.079 0.000 2.375 323 H HA -0.203 4.353 4.556 0.000 0.000 0.289 323 H C 1.801 177.035 175.328 -0.156 0.000 1.121 323 H CA 1.903 57.867 56.048 -0.140 0.000 1.207 323 H CB -0.538 29.006 29.762 -0.363 0.000 1.355 323 H HN 0.223 nan 8.280 nan 0.000 0.486 324 F N 0.020 120.222 119.950 0.419 0.000 2.259 324 F HA -0.075 4.452 4.527 0.000 0.000 0.298 324 F C 2.924 179.018 175.800 0.490 0.000 1.088 324 F CA 0.706 59.008 58.000 0.504 0.000 1.358 324 F CB -0.584 38.718 39.000 0.502 0.000 1.040 324 F HN 0.113 nan 8.300 nan 0.000 0.505 325 L N 0.486 122.008 121.223 0.498 0.000 2.046 325 L HA -0.235 4.105 4.340 0.000 0.000 0.208 325 L C 2.503 179.442 176.870 0.116 0.000 1.077 325 L CA 1.744 56.752 54.840 0.279 0.000 0.747 325 L CB -0.454 41.666 42.059 0.101 0.000 0.896 325 L HN 0.063 nan 8.230 nan 0.000 0.432 326 K N -0.170 120.239 120.400 0.016 0.000 1.978 326 K HA -0.283 4.037 4.320 0.000 0.000 0.214 326 K C 2.268 178.811 176.600 -0.095 0.000 1.049 326 K CA 2.052 58.288 56.287 -0.086 0.000 0.939 326 K CB -0.216 32.183 32.500 -0.169 0.000 0.721 326 K HN 0.208 nan 8.250 nan 0.000 0.441 327 K N -0.013 120.273 120.400 -0.190 0.000 1.980 327 K HA -0.196 4.124 4.320 0.000 0.000 0.223 327 K C 1.932 178.446 176.600 -0.145 0.000 1.052 327 K CA 2.398 58.523 56.287 -0.268 0.000 0.974 327 K CB -0.407 31.819 32.500 -0.457 0.000 0.734 327 K HN 0.131 nan 8.250 nan 0.000 0.447 328 F N 0.919 120.927 119.950 0.097 0.000 2.346 328 F HA -0.229 4.298 4.527 0.000 0.000 0.301 328 F C 2.801 178.737 175.800 0.228 0.000 1.070 328 F CA 1.218 59.365 58.000 0.246 0.000 1.407 328 F CB -0.425 38.705 39.000 0.217 0.000 1.072 328 F HN 0.206 nan 8.300 nan 0.000 0.543 329 S N -0.008 115.817 115.700 0.209 0.000 2.345 329 S HA -0.171 4.300 4.470 0.000 0.000 0.219 329 S C 2.346 176.988 174.600 0.071 0.000 1.031 329 S CA 1.152 59.416 58.200 0.107 0.000 0.984 329 S CB -0.160 63.048 63.200 0.013 0.000 0.874 329 S HN 0.416 nan 8.310 nan 0.000 0.451 330 R N 0.882 121.386 120.500 0.006 0.000 2.070 330 R HA -0.033 4.307 4.340 0.000 0.000 0.227 330 R C 2.249 178.523 176.300 -0.044 0.000 1.147 330 R CA 1.488 57.567 56.100 -0.036 0.000 0.924 330 R CB -0.497 29.754 30.300 -0.082 0.000 0.827 330 R HN 0.239 nan 8.270 nan 0.000 0.431 331 K N -0.253 120.083 120.400 -0.106 0.000 2.097 331 K HA -0.232 4.088 4.320 0.000 0.000 0.214 331 K C 1.779 178.202 176.600 -0.294 0.000 1.052 331 K CA 2.159 58.292 56.287 -0.257 0.000 0.932 331 K CB -0.344 31.904 32.500 -0.420 0.000 0.716 331 K HN 0.442 nan 8.250 nan 0.000 0.455 332 Y N -0.818 119.478 120.300 -0.007 0.000 2.485 332 Y HA 0.329 4.879 4.550 0.000 0.000 0.260 332 Y C 0.627 176.517 175.900 -0.016 0.000 1.173 332 Y CA 0.115 58.211 58.100 -0.006 0.000 1.252 332 Y CB 0.360 38.822 38.460 0.004 0.000 1.123 332 Y HN 0.082 nan 8.280 nan 0.000 0.524 333 A N 1.088 123.965 122.820 0.095 0.000 2.610 333 A HA -0.269 4.051 4.320 0.000 0.000 0.299 333 A C 0.199 177.812 177.584 0.048 0.000 1.487 333 A CA 1.093 53.157 52.037 0.045 0.000 0.743 333 A CB -2.308 16.706 19.000 0.023 0.000 1.070 333 A HN 0.582 nan 8.150 nan 0.000 0.439 334 K N -0.425 120.007 120.400 0.053 0.000 2.221 334 K HA 0.665 4.986 4.320 0.000 0.000 0.243 334 K C -0.123 176.476 176.600 -0.002 0.000 0.968 334 K CA -0.382 55.920 56.287 0.025 0.000 0.846 334 K CB 1.143 33.656 32.500 0.021 0.000 1.141 334 K HN 0.516 nan 8.250 nan 0.000 0.434 335 E N 0.998 121.190 120.200 -0.013 0.000 2.042 335 E HA 0.321 4.671 4.350 0.000 0.000 0.260 335 E C -1.085 175.480 176.600 -0.058 0.000 0.975 335 E CA -0.947 55.436 56.400 -0.029 0.000 0.799 335 E CB 1.047 30.741 29.700 -0.011 0.000 1.131 335 E HN 0.244 nan 8.360 nan 0.000 0.423 336 V N 3.823 123.674 119.914 -0.105 0.000 2.462 336 V HA 0.077 4.197 4.120 0.000 0.000 0.288 336 V C 0.322 176.224 176.094 -0.321 0.000 1.020 336 V CA -0.580 61.605 62.300 -0.193 0.000 0.857 336 V CB 1.308 33.039 31.823 -0.154 0.000 1.013 336 V HN 0.736 nan 8.190 nan 0.000 0.431 337 E N 3.226 123.118 120.200 -0.513 0.000 2.415 337 E HA 0.476 4.826 4.350 0.000 0.000 0.197 337 E C 0.917 176.948 176.600 -0.949 0.000 1.007 337 E CA 0.586 56.615 56.400 -0.618 0.000 0.890 337 E CB 1.211 30.630 29.700 -0.469 0.000 0.891 337 E HN 0.766 nan 8.360 nan 0.000 0.496 338 G N 0.717 108.693 108.800 -1.373 0.000 2.342 338 G HA2 0.392 4.353 3.960 0.000 0.000 0.297 338 G HA3 0.392 4.353 3.960 0.000 0.000 0.297 338 G C -1.831 172.585 174.900 -0.807 0.000 1.313 338 G CA -1.137 43.271 45.100 -1.153 0.000 0.830 338 G HN 0.049 nan 8.290 nan 0.000 0.506 339 F N 1.883 121.871 119.950 0.063 0.000 2.385 339 F HA 0.512 5.039 4.527 0.000 0.000 0.360 339 F C 1.460 177.414 175.800 0.257 0.000 1.122 339 F CA -0.291 57.804 58.000 0.158 0.000 1.090 339 F CB 1.699 40.767 39.000 0.112 0.000 1.150 339 F HN 0.637 nan 8.300 nan 0.000 0.472 340 T N -0.247 114.544 114.554 0.395 0.000 2.732 340 T HA 0.088 4.438 4.350 0.000 0.000 0.365 340 T C 1.168 175.992 174.700 0.206 0.000 1.077 340 T CA -0.271 61.984 62.100 0.259 0.000 1.044 340 T CB 0.647 69.616 68.868 0.168 0.000 1.220 340 T HN 0.610 nan 8.240 nan 0.000 0.517 341 K N 0.033 120.508 120.400 0.126 0.000 2.323 341 K HA 0.065 4.385 4.320 0.000 0.000 0.197 341 K C 2.665 179.316 176.600 0.085 0.000 1.043 341 K CA 0.876 57.223 56.287 0.101 0.000 0.997 341 K CB -0.031 32.509 32.500 0.066 0.000 0.807 341 K HN 0.744 nan 8.250 nan 0.000 0.497 342 S N 0.612 116.362 115.700 0.082 0.000 2.481 342 S HA 0.024 4.494 4.470 0.000 0.000 0.231 342 S C 1.879 176.527 174.600 0.080 0.000 0.996 342 S CA 0.675 58.914 58.200 0.065 0.000 0.942 342 S CB 0.073 63.307 63.200 0.057 0.000 0.768 342 S HN 0.253 nan 8.310 nan 0.000 0.520 343 A N 1.619 124.513 122.820 0.123 0.000 2.265 343 A HA 0.235 4.555 4.320 0.000 0.000 0.226 343 A C 2.045 179.701 177.584 0.120 0.000 1.937 343 A CA 0.411 52.536 52.037 0.147 0.000 0.771 343 A CB -0.923 18.230 19.000 0.256 0.000 1.421 343 A HN 0.280 nan 8.150 nan 0.000 0.570 344 Q N -0.287 119.617 119.800 0.174 0.000 2.265 344 Q HA -0.314 4.027 4.340 0.000 0.000 0.219 344 Q C 1.867 177.904 176.000 0.063 0.000 1.031 344 Q CA 2.404 58.279 55.803 0.120 0.000 0.949 344 Q CB -0.338 28.496 28.738 0.160 0.000 1.022 344 Q HN 0.688 nan 8.270 nan 0.000 0.419 345 E N 0.109 120.347 120.200 0.064 0.000 2.072 345 E HA -0.086 4.264 4.350 0.000 0.000 0.190 345 E C 2.149 178.763 176.600 0.023 0.000 0.982 345 E CA 0.276 56.700 56.400 0.040 0.000 0.803 345 E CB -0.268 29.454 29.700 0.037 0.000 0.755 345 E HN 0.381 nan 8.360 nan 0.000 0.453 346 L N 1.196 122.432 121.223 0.022 0.000 2.013 346 L HA -0.224 4.116 4.340 0.000 0.000 0.212 346 L C 2.269 179.127 176.870 -0.022 0.000 1.073 346 L CA 1.090 55.930 54.840 -0.000 0.000 0.753 346 L CB -0.283 41.782 42.059 0.009 0.000 0.890 346 L HN 0.105 nan 8.230 nan 0.000 0.432 347 L N -0.859 120.362 121.223 -0.002 0.000 1.855 347 L HA -0.313 4.027 4.340 0.000 0.000 0.232 347 L C 2.308 179.222 176.870 0.072 0.000 1.090 347 L CA 1.184 56.056 54.840 0.053 0.000 0.843 347 L CB -1.146 40.944 42.059 0.050 0.000 0.895 347 L HN 0.217 nan 8.230 nan 0.000 0.431 348 L N -0.013 121.261 121.223 0.086 0.000 2.482 348 L HA -0.365 3.975 4.340 0.000 0.000 0.217 348 L C 2.506 179.410 176.870 0.057 0.000 1.089 348 L CA 1.820 56.707 54.840 0.078 0.000 0.810 348 L CB -0.281 41.808 42.059 0.050 0.000 0.884 348 L HN 0.688 nan 8.230 nan 0.000 0.446 349 S N -2.972 112.741 115.700 0.021 0.000 2.564 349 S HA -0.036 4.434 4.470 0.000 0.000 0.231 349 S C 0.731 175.304 174.600 -0.046 0.000 1.067 349 S CA -0.474 57.721 58.200 -0.008 0.000 0.908 349 S CB -0.416 62.772 63.200 -0.021 0.000 0.809 349 S HN 0.383 nan 8.310 nan 0.000 0.491 350 Y N 5.292 125.409 120.300 -0.305 0.000 2.805 350 Y HA 0.082 4.633 4.550 0.000 0.000 0.337 350 Y C -1.145 174.442 175.900 -0.523 0.000 1.252 350 Y CA -1.233 56.555 58.100 -0.520 0.000 1.515 350 Y CB 0.573 38.503 38.460 -0.883 0.000 1.305 350 Y HN 0.092 nan 8.280 nan 0.000 0.600 351 P HA -0.255 nan 4.420 nan 0.000 0.215 351 P C -0.722 176.516 177.300 -0.103 0.000 1.157 351 P CA 1.641 64.494 63.100 -0.412 0.000 0.868 351 P CB -0.167 30.822 31.700 -1.185 0.000 0.788 352 W N -2.215 119.191 121.300 0.177 0.000 3.957 352 W HA -0.192 4.469 4.660 0.000 0.000 0.440 352 W C 0.574 177.066 176.519 -0.044 0.000 1.792 352 W CA -0.533 56.835 57.345 0.039 0.000 0.635 352 W CB -2.504 26.871 29.460 -0.142 0.000 2.887 352 W HN 0.137 nan 8.180 nan 0.000 0.739 353 Y N 0.323 120.856 120.300 0.389 0.000 2.397 353 Y HA 0.052 4.602 4.550 0.000 0.000 0.292 353 Y C 2.289 178.287 175.900 0.163 0.000 1.115 353 Y CA 0.613 58.836 58.100 0.204 0.000 1.208 353 Y CB -0.066 38.474 38.460 0.132 0.000 1.046 353 Y HN 0.437 nan 8.280 nan 0.000 0.552 354 G N -0.232 108.772 108.800 0.339 0.000 2.848 354 G HA2 -0.070 3.890 3.960 0.000 0.000 0.208 354 G HA3 -0.070 3.890 3.960 0.000 0.000 0.208 354 G C 0.140 175.096 174.900 0.093 0.000 1.152 354 G CA 0.092 45.306 45.100 0.191 0.000 0.789 354 G HN 0.292 nan 8.290 nan 0.000 0.531 355 N N -0.899 117.863 118.700 0.103 0.000 5.495 355 N HA -0.237 4.504 4.740 0.000 0.000 0.335 355 N C 1.542 176.913 175.510 -0.232 0.000 0.914 355 N CA 0.944 53.969 53.050 -0.042 0.000 1.149 355 N CB -0.906 37.580 38.487 -0.003 0.000 0.791 355 N HN -0.010 nan 8.380 nan 0.000 0.517 356 V N 0.836 120.603 119.914 -0.244 0.000 2.352 356 V HA -0.334 3.786 4.120 0.000 0.000 0.263 356 V C 2.631 178.528 176.094 -0.329 0.000 1.103 356 V CA 2.912 65.033 62.300 -0.297 0.000 1.099 356 V CB -0.616 31.142 31.823 -0.107 0.000 0.685 356 V HN 0.631 nan 8.190 nan 0.000 0.455 357 R N -0.070 120.320 120.500 -0.184 0.000 2.073 357 R HA -0.192 4.149 4.340 0.000 0.000 0.229 357 R C 2.455 178.644 176.300 -0.185 0.000 1.120 357 R CA 1.787 57.805 56.100 -0.138 0.000 0.967 357 R CB -0.252 30.024 30.300 -0.040 0.000 0.862 357 R HN 0.743 nan 8.270 nan 0.000 0.436 358 E N 0.753 120.855 120.200 -0.164 0.000 2.058 358 E HA -0.242 4.108 4.350 0.000 0.000 0.194 358 E C 2.031 178.460 176.600 -0.286 0.000 0.997 358 E CA 1.341 57.686 56.400 -0.091 0.000 0.801 358 E CB -0.205 29.562 29.700 0.113 0.000 0.746 358 E HN 0.416 nan 8.360 nan 0.000 0.450 359 L N 1.303 122.065 121.223 -0.767 0.000 1.924 359 L HA -0.287 4.053 4.340 0.000 0.000 0.222 359 L C 2.731 179.136 176.870 -0.774 0.000 1.081 359 L CA 2.424 56.522 54.840 -1.238 0.000 0.780 359 L CB -0.572 40.566 42.059 -1.536 0.000 0.891 359 L HN 0.163 nan 8.230 nan 0.000 0.434 360 K N -0.165 119.679 120.400 -0.927 0.000 2.148 360 K HA -0.325 3.995 4.320 0.000 0.000 0.213 360 K C 1.575 177.932 176.600 -0.405 0.000 1.050 360 K CA 2.703 58.527 56.287 -0.772 0.000 0.932 360 K CB -0.330 31.901 32.500 -0.449 0.000 0.717 360 K HN 0.524 nan 8.250 nan 0.000 0.462 361 N N -0.195 118.338 118.700 -0.278 0.000 2.188 361 N HA -0.099 4.641 4.740 0.000 0.000 0.184 361 N C 1.661 177.055 175.510 -0.193 0.000 1.018 361 N CA 1.235 54.177 53.050 -0.180 0.000 0.858 361 N CB -0.033 38.410 38.487 -0.073 0.000 0.989 361 N HN -0.026 nan 8.380 nan 0.000 0.426 362 V N 1.809 121.628 119.914 -0.158 0.000 2.214 362 V HA -0.262 3.858 4.120 0.000 0.000 0.245 362 V C 2.196 178.221 176.094 -0.115 0.000 1.047 362 V CA 1.416 63.684 62.300 -0.053 0.000 0.998 362 V CB -0.619 31.254 31.823 0.083 0.000 0.633 362 V HN 0.254 nan 8.190 nan 0.000 0.446 363 I N 0.075 120.537 120.570 -0.179 0.000 2.065 363 I HA -0.405 3.765 4.170 0.000 0.000 0.236 363 I C 2.618 178.536 176.117 -0.332 0.000 1.028 363 I CA 2.704 63.921 61.300 -0.138 0.000 1.299 363 I CB -1.288 36.655 38.000 -0.095 0.000 1.015 363 I HN 0.575 nan 8.210 nan 0.000 0.396 364 E N 0.941 120.660 120.200 -0.801 0.000 2.136 364 E HA -0.328 4.022 4.350 0.000 0.000 0.208 364 E C 2.378 178.647 176.600 -0.552 0.000 1.035 364 E CA 2.259 57.977 56.400 -1.136 0.000 0.838 364 E CB -0.176 28.702 29.700 -1.370 0.000 0.748 364 E HN 0.360 nan 8.360 nan 0.000 0.459 365 R N 0.057 120.369 120.500 -0.312 0.000 2.088 365 R HA -0.189 4.151 4.340 0.000 0.000 0.232 365 R C 2.391 178.681 176.300 -0.017 0.000 1.136 365 R CA 1.724 57.769 56.100 -0.091 0.000 0.926 365 R CB -0.569 29.786 30.300 0.093 0.000 0.837 365 R HN 0.242 nan 8.270 nan 0.000 0.429 366 A N 0.401 123.235 122.820 0.024 0.000 1.884 366 A HA -0.195 4.125 4.320 0.000 0.000 0.219 366 A C 2.340 179.929 177.584 0.008 0.000 1.197 366 A CA 2.170 54.255 52.037 0.081 0.000 0.637 366 A CB -0.952 18.101 19.000 0.090 0.000 0.827 366 A HN 0.295 nan 8.150 nan 0.000 0.450 367 V N -0.373 119.480 119.914 -0.101 0.000 2.490 367 V HA -0.231 3.889 4.120 0.000 0.000 0.250 367 V C 2.486 178.429 176.094 -0.251 0.000 1.061 367 V CA 1.807 64.028 62.300 -0.131 0.000 1.064 367 V CB -0.657 31.106 31.823 -0.101 0.000 0.670 367 V HN 0.553 nan 8.190 nan 0.000 0.461 368 L N -0.976 119.964 121.223 -0.472 0.000 2.007 368 L HA -0.025 4.315 4.340 0.000 0.000 0.205 368 L C 0.967 177.497 176.870 -0.567 0.000 1.073 368 L CA 1.393 55.791 54.840 -0.737 0.000 0.744 368 L CB -0.118 41.257 42.059 -1.139 0.000 0.898 368 L HN 0.345 nan 8.230 nan 0.000 0.435 369 F N -0.454 119.431 119.950 -0.109 0.000 2.509 369 F HA 0.268 4.795 4.527 0.000 0.000 0.344 369 F C 0.342 176.116 175.800 -0.043 0.000 1.197 369 F CA -0.557 57.407 58.000 -0.060 0.000 1.294 369 F CB 0.053 39.026 39.000 -0.045 0.000 1.643 369 F HN -0.156 nan 8.300 nan 0.000 0.596 370 S N 0.772 116.517 115.700 0.075 0.000 2.774 370 S HA 0.289 4.759 4.470 0.000 0.000 0.297 370 S C 0.637 175.258 174.600 0.036 0.000 1.143 370 S CA -0.681 57.552 58.200 0.055 0.000 1.090 370 S CB 0.970 64.178 63.200 0.013 0.000 1.019 370 S HN 0.393 nan 8.310 nan 0.000 0.482 371 E N 3.605 123.835 120.200 0.051 0.000 2.158 371 E HA 0.080 4.430 4.350 0.000 0.000 0.191 371 E C 1.544 178.166 176.600 0.037 0.000 0.982 371 E CA 0.878 57.303 56.400 0.041 0.000 0.823 371 E CB -0.482 29.245 29.700 0.045 0.000 0.766 371 E HN 0.806 nan 8.360 nan 0.000 0.468 372 G N 1.168 109.995 108.800 0.045 0.000 2.421 372 G HA2 -0.087 3.873 3.960 0.000 0.000 0.238 372 G HA3 -0.087 3.873 3.960 0.000 0.000 0.238 372 G C 0.906 175.834 174.900 0.046 0.000 1.544 372 G CA 0.190 45.326 45.100 0.060 0.000 1.044 372 G HN 0.094 nan 8.290 nan 0.000 0.537 373 K N -2.037 118.406 120.400 0.071 0.000 2.603 373 K HA 0.223 4.543 4.320 0.000 0.000 0.216 373 K C -0.946 175.565 176.600 -0.148 0.000 1.562 373 K CA -0.113 56.179 56.287 0.008 0.000 1.012 373 K CB 0.902 33.486 32.500 0.141 0.000 1.280 373 K HN 0.241 nan 8.250 nan 0.000 0.620 374 F N 1.487 121.406 119.950 -0.051 0.000 2.551 374 F HA 0.499 5.026 4.527 0.000 0.000 0.316 374 F C -0.318 175.462 175.800 -0.033 0.000 1.089 374 F CA -1.190 56.772 58.000 -0.064 0.000 0.915 374 F CB 1.479 40.458 39.000 -0.034 0.000 1.186 374 F HN -0.157 nan 8.300 nan 0.000 0.456 375 I N 0.385 120.995 120.570 0.066 0.000 2.646 375 I HA 0.851 5.021 4.170 0.000 0.000 0.299 375 I C -1.549 174.685 176.117 0.194 0.000 1.036 375 I CA -0.670 60.696 61.300 0.110 0.000 1.074 375 I CB 2.197 40.253 38.000 0.093 0.000 1.258 375 I HN 0.525 nan 8.210 nan 0.000 0.430 376 D N 2.712 123.212 120.400 0.165 0.000 2.692 376 D HA 0.236 4.876 4.640 0.000 0.000 0.303 376 D C 0.497 176.864 176.300 0.112 0.000 1.278 376 D CA -1.000 53.096 54.000 0.160 0.000 0.852 376 D CB 1.020 41.905 40.800 0.142 0.000 1.375 376 D HN 0.578 nan 8.370 nan 0.000 0.453 377 R N -0.329 120.226 120.500 0.092 0.000 2.330 377 R HA -0.199 4.141 4.340 0.000 0.000 0.271 377 R C 1.792 178.120 176.300 0.047 0.000 1.206 377 R CA 2.454 58.589 56.100 0.059 0.000 1.032 377 R CB -0.808 29.518 30.300 0.043 0.000 0.881 377 R HN 0.584 nan 8.270 nan 0.000 0.489 378 G N -0.535 108.297 108.800 0.054 0.000 2.425 378 G HA2 -0.192 3.768 3.960 0.000 0.000 0.213 378 G HA3 -0.192 3.768 3.960 0.000 0.000 0.213 378 G C 1.108 176.031 174.900 0.039 0.000 1.201 378 G CA 0.381 45.505 45.100 0.040 0.000 0.799 378 G HN 0.225 nan 8.290 nan 0.000 0.534 379 E N 0.727 120.962 120.200 0.057 0.000 2.047 379 E HA 0.016 4.366 4.350 0.000 0.000 0.191 379 E C 2.624 179.258 176.600 0.056 0.000 0.987 379 E CA 0.297 56.732 56.400 0.058 0.000 0.799 379 E CB -0.588 29.163 29.700 0.084 0.000 0.752 379 E HN 0.387 nan 8.360 nan 0.000 0.449 380 L N 2.075 123.342 121.223 0.073 0.000 2.661 380 L HA -0.205 4.135 4.340 0.000 0.000 0.236 380 L C 2.261 179.154 176.870 0.039 0.000 1.176 380 L CA 0.905 55.785 54.840 0.067 0.000 0.836 380 L CB -1.058 41.045 42.059 0.074 0.000 0.960 380 L HN 0.123 nan 8.230 nan 0.000 0.455 381 S N -0.396 115.318 115.700 0.024 0.000 2.429 381 S HA -0.374 4.096 4.470 0.000 0.000 0.251 381 S C 1.989 176.589 174.600 -0.000 0.000 1.104 381 S CA 1.978 60.181 58.200 0.004 0.000 1.130 381 S CB -1.365 61.829 63.200 -0.010 0.000 1.000 381 S HN 0.561 nan 8.310 nan 0.000 0.449 382 C N 1.732 121.032 119.300 -0.001 0.000 2.413 382 C HA 0.210 4.670 4.460 0.000 0.000 0.277 382 C C 1.551 176.555 174.990 0.024 0.000 1.265 382 C CA 0.330 59.349 59.018 0.001 0.000 1.752 382 C CB -1.590 26.151 27.740 0.002 0.000 1.998 382 C HN 0.577 nan 8.230 nan 0.000 0.489 383 L N 0.000 121.248 121.223 0.042 0.000 2.949 383 L HA 0.000 4.340 4.340 0.000 0.000 0.249 383 L CA 0.000 54.884 54.840 0.073 0.000 0.813 383 L CB 0.000 42.111 42.059 0.086 0.000 0.961 383 L HN 0.000 nan 8.230 nan 0.000 0.502