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 3gn8_1_A DATA FIRST_RESID -2 DATA SEQUENCE APTLISLLEV IEPEVLYSGY DSTLPDTSTR LMSTLNRLGG RQVVSAVKWA DATA SEQUENCE KALPGFRNLH LDDQMTLLQY SWMSLMAFSL GWRSYKQSNG NMLCFAPDLV DATA SEQUENCE INEERMQLPY MYDQCQQMLK ISSEFVRLQV SYDEYLCMKV LLLLSTVPKD DATA SEQUENCE GLKSQAVFDE IRMTYIKELG KAIVKREGNS SQNWQRFYQL TKLLDSMHEM DATA SEQUENCE VGGLLQFCFY TFVNKSLSVE FPEMLAEIIS NQLPKFKAGS VKPLLFHQK 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 -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.590 177.584 0.011 0.000 1.274 -2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 -2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 -1 P HA 0.741 nan 4.420 nan 0.000 0.281 -1 P C 0.260 177.569 177.300 0.015 0.000 1.264 -1 P CA -0.342 62.768 63.100 0.017 0.000 0.824 -1 P CB 0.689 32.403 31.700 0.024 0.000 1.092 0 T N -1.238 113.327 114.554 0.017 0.000 2.918 0 T HA 0.046 4.401 4.350 0.008 0.000 0.302 0 T C 1.017 175.726 174.700 0.015 0.000 1.045 0 T CA -0.696 61.411 62.100 0.012 0.000 1.114 0 T CB 0.432 69.310 68.868 0.017 0.000 0.965 0 T HN 0.319 nan 8.240 nan 0.000 0.540 1 L N 2.520 123.744 121.223 0.002 0.000 2.129 1 L HA -0.019 4.326 4.340 0.008 0.000 0.212 1 L C 2.228 179.118 176.870 0.034 0.000 1.087 1 L CA 1.497 56.341 54.840 0.007 0.000 0.757 1 L CB -0.911 41.125 42.059 -0.038 0.000 0.896 1 L HN 0.869 nan 8.230 nan 0.000 0.434 2 I N -0.843 119.744 120.570 0.029 0.000 2.252 2 I HA -0.295 3.879 4.170 0.008 0.000 0.245 2 I C 2.588 178.729 176.117 0.040 0.000 1.102 2 I CA 1.383 62.704 61.300 0.034 0.000 1.385 2 I CB -0.449 37.568 38.000 0.029 0.000 1.064 2 I HN 0.495 nan 8.210 nan 0.000 0.414 3 S N 1.169 116.896 115.700 0.044 0.000 2.382 3 S HA -0.211 4.263 4.470 0.008 0.000 0.228 3 S C 2.020 176.655 174.600 0.059 0.000 1.027 3 S CA 0.989 59.222 58.200 0.056 0.000 0.991 3 S CB -0.800 62.430 63.200 0.051 0.000 0.823 3 S HN 0.356 nan 8.310 nan 0.000 0.469 4 L N 0.987 122.241 121.223 0.050 0.000 1.994 4 L HA 0.052 4.397 4.340 0.008 0.000 0.208 4 L C 2.280 179.190 176.870 0.066 0.000 1.071 4 L CA 1.519 56.391 54.840 0.053 0.000 0.745 4 L CB -1.002 41.082 42.059 0.043 0.000 0.892 4 L HN 0.269 nan 8.230 nan 0.000 0.431 5 L N -0.020 121.243 121.223 0.065 0.000 2.051 5 L HA -0.275 4.070 4.340 0.008 0.000 0.214 5 L C 2.584 179.494 176.870 0.067 0.000 1.076 5 L CA 1.829 56.712 54.840 0.072 0.000 0.758 5 L CB -1.056 41.031 42.059 0.047 0.000 0.890 5 L HN 0.445 nan 8.230 nan 0.000 0.433 6 E N -1.497 118.739 120.200 0.059 0.000 2.106 6 E HA -0.170 4.185 4.350 0.008 0.000 0.192 6 E C 2.254 178.945 176.600 0.153 0.000 0.984 6 E CA 1.211 57.681 56.400 0.117 0.000 0.806 6 E CB -0.096 29.698 29.700 0.157 0.000 0.750 6 E HN 0.318 nan 8.360 nan 0.000 0.458 7 V N 1.958 121.943 119.914 0.119 0.000 2.407 7 V HA -0.169 3.955 4.120 0.008 0.000 0.245 7 V C 2.275 178.442 176.094 0.122 0.000 1.041 7 V CA 1.496 63.862 62.300 0.110 0.000 1.040 7 V CB -0.347 31.526 31.823 0.083 0.000 0.671 7 V HN 0.347 nan 8.190 nan 0.000 0.455 8 I N -0.838 119.813 120.570 0.135 0.000 3.564 8 I HA 0.148 4.322 4.170 0.008 0.000 0.294 8 I C 0.903 177.179 176.117 0.266 0.000 1.289 8 I CA 0.200 61.606 61.300 0.177 0.000 1.325 8 I CB -0.275 37.815 38.000 0.150 0.000 1.039 8 I HN 0.161 nan 8.210 nan 0.000 0.474 9 E N 3.755 124.079 120.200 0.206 0.000 2.265 9 E HA 0.246 4.601 4.350 0.008 0.000 0.272 9 E C -2.208 174.456 176.600 0.107 0.000 1.067 9 E CA -2.097 54.384 56.400 0.135 0.000 0.900 9 E CB 0.313 30.091 29.700 0.130 0.000 1.017 9 E HN 0.219 nan 8.360 nan 0.000 0.431 10 P HA 0.009 nan 4.420 nan 0.000 0.266 10 P C -0.755 176.583 177.300 0.063 0.000 1.195 10 P CA 0.043 63.178 63.100 0.058 0.000 0.768 10 P CB 0.508 32.219 31.700 0.019 0.000 0.838 11 E N 1.154 121.399 120.200 0.075 0.000 2.404 11 E HA 0.067 4.422 4.350 0.008 0.000 0.261 11 E C 0.112 176.754 176.600 0.069 0.000 1.074 11 E CA -0.537 55.909 56.400 0.078 0.000 0.917 11 E CB 0.507 30.258 29.700 0.085 0.000 0.965 11 E HN 0.181 nan 8.360 nan 0.000 0.433 12 V N 3.695 123.642 119.914 0.056 0.000 2.599 12 V HA -0.002 4.123 4.120 0.008 0.000 0.300 12 V C 0.094 176.215 176.094 0.045 0.000 1.034 12 V CA 0.014 62.325 62.300 0.019 0.000 1.115 12 V CB -0.040 31.757 31.823 -0.044 0.000 0.934 12 V HN 0.426 nan 8.190 nan 0.000 0.485 13 L N 7.294 128.539 121.223 0.037 0.000 2.395 13 L HA 0.391 4.736 4.340 0.008 0.000 0.269 13 L C -0.550 176.348 176.870 0.048 0.000 1.133 13 L CA -0.350 54.547 54.840 0.095 0.000 0.812 13 L CB 0.821 42.930 42.059 0.083 0.000 1.125 13 L HN 0.594 nan 8.230 nan 0.000 0.452 14 Y N 0.132 120.454 120.300 0.037 0.000 2.309 14 Y HA -0.014 4.540 4.550 0.007 0.000 0.327 14 Y C 1.530 177.458 175.900 0.048 0.000 1.172 14 Y CA 0.030 58.154 58.100 0.040 0.000 1.280 14 Y CB 1.534 40.014 38.460 0.033 0.000 1.234 14 Y HN 0.718 nan 8.280 nan 0.000 0.512 15 S N 0.962 116.751 115.700 0.148 0.000 2.406 15 S HA 0.093 4.567 4.470 0.008 0.000 0.224 15 S C 1.557 176.247 174.600 0.151 0.000 1.030 15 S CA 0.406 58.679 58.200 0.123 0.000 0.958 15 S CB -0.282 62.969 63.200 0.085 0.000 0.811 15 S HN 1.314 nan 8.310 nan 0.000 0.489 16 G N 0.567 109.478 108.800 0.185 0.000 2.182 16 G HA2 -0.304 3.660 3.960 0.008 0.000 0.248 16 G HA3 -0.304 3.660 3.960 0.008 0.000 0.248 16 G C -0.232 174.748 174.900 0.135 0.000 1.042 16 G CA 0.208 45.393 45.100 0.141 0.000 0.775 16 G HN 0.748 nan 8.290 nan 0.000 0.501 17 Y N 1.293 121.613 120.300 0.033 0.000 2.377 17 Y HA 0.476 5.031 4.550 0.008 0.000 0.330 17 Y C 0.259 176.166 175.900 0.011 0.000 1.108 17 Y CA -0.589 57.516 58.100 0.008 0.000 1.308 17 Y CB 1.073 39.528 38.460 -0.009 0.000 1.216 17 Y HN 0.137 nan 8.280 nan 0.000 0.518 18 D N 3.869 123.974 120.400 -0.492 0.000 2.411 18 D HA 0.060 4.704 4.640 0.008 0.000 0.225 18 D C 0.475 176.494 176.300 -0.469 0.000 1.156 18 D CA 0.039 53.836 54.000 -0.339 0.000 0.874 18 D CB 0.712 41.361 40.800 -0.251 0.000 1.034 18 D HN 0.656 nan 8.370 nan 0.000 0.502 19 S N 1.157 116.746 115.700 -0.184 0.000 2.660 19 S HA -0.102 4.373 4.470 0.008 0.000 0.223 19 S C 1.624 176.192 174.600 -0.054 0.000 0.963 19 S CA 0.541 58.708 58.200 -0.055 0.000 0.932 19 S CB -0.342 62.925 63.200 0.112 0.000 0.775 19 S HN 0.482 nan 8.310 nan 0.000 0.531 20 T N 0.124 114.625 114.554 -0.088 0.000 3.014 20 T HA 0.260 4.614 4.350 0.008 0.000 0.263 20 T C 0.573 175.237 174.700 -0.061 0.000 1.078 20 T CA -0.068 61.998 62.100 -0.056 0.000 1.135 20 T CB -0.625 68.214 68.868 -0.050 0.000 0.895 20 T HN 0.388 nan 8.240 nan 0.000 0.480 21 L N 2.426 123.589 121.223 -0.101 0.000 2.375 21 L HA 0.512 4.857 4.340 0.008 0.000 0.271 21 L C -2.247 174.589 176.870 -0.057 0.000 1.107 21 L CA -2.503 52.287 54.840 -0.083 0.000 0.806 21 L CB 0.387 42.378 42.059 -0.113 0.000 1.146 21 L HN 0.027 nan 8.230 nan 0.000 0.447 22 P HA 0.222 nan 4.420 nan 0.000 0.281 22 P C -1.354 175.982 177.300 0.060 0.000 1.264 22 P CA -0.729 62.385 63.100 0.023 0.000 0.824 22 P CB 0.594 32.305 31.700 0.019 0.000 1.092 23 D N 0.228 120.686 120.400 0.095 0.000 2.417 23 D HA 0.276 4.920 4.640 0.008 0.000 0.250 23 D C 0.424 176.769 176.300 0.074 0.000 1.166 23 D CA 0.718 54.791 54.000 0.122 0.000 0.881 23 D CB 0.158 41.012 40.800 0.091 0.000 1.164 23 D HN 0.377 nan 8.370 nan 0.000 0.467 24 T N -1.621 112.977 114.554 0.075 0.000 2.916 24 T HA 0.343 4.698 4.350 0.008 0.000 0.292 24 T C 1.201 175.929 174.700 0.047 0.000 1.064 24 T CA -0.725 61.406 62.100 0.052 0.000 1.011 24 T CB 1.637 70.529 68.868 0.040 0.000 1.152 24 T HN 0.012 nan 8.240 nan 0.000 0.510 25 S N 0.763 116.495 115.700 0.053 0.000 2.359 25 S HA -0.110 4.364 4.470 0.008 0.000 0.224 25 S C 2.091 176.723 174.600 0.053 0.000 1.035 25 S CA 2.193 60.435 58.200 0.071 0.000 1.018 25 S CB -0.855 62.422 63.200 0.129 0.000 0.876 25 S HN 0.897 nan 8.310 nan 0.000 0.448 26 T N 1.335 115.912 114.554 0.039 0.000 2.746 26 T HA -0.065 4.290 4.350 0.008 0.000 0.267 26 T C 1.890 176.598 174.700 0.012 0.000 1.039 26 T CA 0.963 63.076 62.100 0.022 0.000 1.142 26 T CB -0.159 68.717 68.868 0.014 0.000 0.866 26 T HN 0.288 nan 8.240 nan 0.000 0.444 27 R N 0.094 120.612 120.500 0.030 0.000 2.075 27 R HA -0.010 4.335 4.340 0.008 0.000 0.232 27 R C 2.281 178.613 176.300 0.053 0.000 1.126 27 R CA 0.882 57.016 56.100 0.055 0.000 0.963 27 R CB -0.382 29.973 30.300 0.092 0.000 0.858 27 R HN 0.208 nan 8.270 nan 0.000 0.435 28 L N 0.861 122.088 121.223 0.006 0.000 2.017 28 L HA -0.150 4.194 4.340 0.008 0.000 0.208 28 L C 2.245 179.009 176.870 -0.177 0.000 1.073 28 L CA 1.772 56.538 54.840 -0.123 0.000 0.745 28 L CB -0.667 41.301 42.059 -0.151 0.000 0.894 28 L HN 0.253 nan 8.230 nan 0.000 0.432 29 M N -1.764 117.763 119.600 -0.123 0.000 2.117 29 M HA -0.202 4.283 4.480 0.008 0.000 0.262 29 M C 2.268 178.457 176.300 -0.185 0.000 1.065 29 M CA 1.708 56.921 55.300 -0.145 0.000 1.114 29 M CB -0.474 32.094 32.600 -0.054 0.000 1.361 29 M HN 0.152 nan 8.290 nan 0.000 0.408 30 S N 0.063 115.683 115.700 -0.134 0.000 2.370 30 S HA -0.136 4.339 4.470 0.008 0.000 0.226 30 S C 1.948 176.483 174.600 -0.107 0.000 1.033 30 S CA 1.858 59.977 58.200 -0.135 0.000 1.011 30 S CB -0.459 62.703 63.200 -0.063 0.000 0.852 30 S HN 0.489 nan 8.310 nan 0.000 0.457 31 T N 2.784 117.295 114.554 -0.071 0.000 2.737 31 T HA 0.054 4.409 4.350 0.008 0.000 0.265 31 T C 1.760 176.385 174.700 -0.124 0.000 1.038 31 T CA 0.952 63.026 62.100 -0.044 0.000 1.144 31 T CB -0.414 68.467 68.868 0.023 0.000 0.866 31 T HN 0.261 nan 8.240 nan 0.000 0.434 32 L N 1.191 122.279 121.223 -0.226 0.000 2.083 32 L HA -0.110 4.235 4.340 0.008 0.000 0.209 32 L C 2.536 179.331 176.870 -0.124 0.000 1.083 32 L CA 0.932 55.618 54.840 -0.257 0.000 0.752 32 L CB -0.600 41.216 42.059 -0.405 0.000 0.899 32 L HN 0.223 nan 8.230 nan 0.000 0.433 33 N N 0.024 118.630 118.700 -0.156 0.000 2.216 33 N HA -0.160 4.584 4.740 0.008 0.000 0.183 33 N C 1.909 177.392 175.510 -0.045 0.000 1.017 33 N CA 0.935 53.908 53.050 -0.128 0.000 0.861 33 N CB -0.214 38.029 38.487 -0.407 0.000 0.986 33 N HN 0.311 nan 8.380 nan 0.000 0.428 34 R N 0.659 121.129 120.500 -0.051 0.000 2.092 34 R HA -0.056 4.288 4.340 0.008 0.000 0.231 34 R C 2.067 178.377 176.300 0.017 0.000 1.119 34 R CA 0.794 56.891 56.100 -0.006 0.000 0.970 34 R CB -0.267 30.032 30.300 -0.000 0.000 0.864 34 R HN 0.092 nan 8.270 nan 0.000 0.440 35 L N 0.426 121.655 121.223 0.011 0.000 2.056 35 L HA 0.036 4.381 4.340 0.008 0.000 0.207 35 L C 2.099 179.007 176.870 0.063 0.000 1.078 35 L CA 2.298 57.160 54.840 0.037 0.000 0.749 35 L CB -0.938 41.135 42.059 0.024 0.000 0.901 35 L HN 0.261 nan 8.230 nan 0.000 0.433 36 G N -1.088 107.757 108.800 0.075 0.000 2.408 36 G HA2 -0.177 3.787 3.960 0.008 0.000 0.217 36 G HA3 -0.177 3.787 3.960 0.008 0.000 0.217 36 G C 1.521 176.471 174.900 0.084 0.000 1.150 36 G CA 0.524 45.704 45.100 0.133 0.000 0.776 36 G HN 0.594 nan 8.290 nan 0.000 0.542 37 G N 0.635 109.458 108.800 0.039 0.000 2.440 37 G HA2 -0.199 3.766 3.960 0.008 0.000 0.218 37 G HA3 -0.199 3.766 3.960 0.008 0.000 0.218 37 G C 1.971 176.885 174.900 0.024 0.000 1.154 37 G CA 0.854 45.957 45.100 0.006 0.000 0.767 37 G HN 0.454 nan 8.290 nan 0.000 0.552 38 R N -0.159 120.366 120.500 0.043 0.000 2.090 38 R HA 0.028 4.373 4.340 0.008 0.000 0.228 38 R C 2.835 179.170 176.300 0.059 0.000 1.110 38 R CA 1.197 57.327 56.100 0.049 0.000 0.973 38 R CB -0.279 30.054 30.300 0.054 0.000 0.869 38 R HN 0.420 nan 8.270 nan 0.000 0.440 39 Q N 0.057 119.899 119.800 0.070 0.000 2.124 39 Q HA -0.128 4.217 4.340 0.008 0.000 0.202 39 Q C 2.123 178.172 176.000 0.083 0.000 0.977 39 Q CA 1.402 57.251 55.803 0.077 0.000 0.850 39 Q CB 0.027 28.823 28.738 0.097 0.000 0.901 39 Q HN 0.169 nan 8.270 nan 0.000 0.429 40 V N -0.026 119.940 119.914 0.086 0.000 2.358 40 V HA -0.214 3.910 4.120 0.008 0.000 0.246 40 V C 2.211 178.348 176.094 0.073 0.000 1.047 40 V CA 1.197 63.549 62.300 0.087 0.000 1.035 40 V CB -0.371 31.457 31.823 0.010 0.000 0.658 40 V HN 0.185 nan 8.190 nan 0.000 0.452 41 V N -0.156 119.789 119.914 0.052 0.000 2.252 41 V HA -0.319 3.806 4.120 0.008 0.000 0.249 41 V C 2.627 178.768 176.094 0.078 0.000 1.056 41 V CA 2.592 64.926 62.300 0.057 0.000 1.022 41 V CB -0.782 31.069 31.823 0.047 0.000 0.641 41 V HN 0.561 nan 8.190 nan 0.000 0.445 42 S N -0.430 115.317 115.700 0.078 0.000 2.370 42 S HA -0.227 4.247 4.470 0.008 0.000 0.226 42 S C 2.150 176.828 174.600 0.130 0.000 1.033 42 S CA 1.519 59.773 58.200 0.090 0.000 1.011 42 S CB -0.488 62.750 63.200 0.065 0.000 0.852 42 S HN 0.687 nan 8.310 nan 0.000 0.457 43 A N 0.843 123.737 122.820 0.124 0.000 1.933 43 A HA -0.036 4.288 4.320 0.008 0.000 0.218 43 A C 2.301 180.051 177.584 0.277 0.000 1.175 43 A CA 1.436 53.595 52.037 0.204 0.000 0.628 43 A CB -0.802 18.290 19.000 0.153 0.000 0.814 43 A HN 0.358 nan 8.150 nan 0.000 0.444 44 V N 0.775 120.789 119.914 0.166 0.000 2.287 44 V HA -0.299 3.826 4.120 0.008 0.000 0.248 44 V C 2.592 178.739 176.094 0.088 0.000 1.053 44 V CA 2.543 64.913 62.300 0.116 0.000 1.027 44 V CB -0.755 31.127 31.823 0.099 0.000 0.646 44 V HN 0.791 nan 8.190 nan 0.000 0.447 45 K N -0.092 120.375 120.400 0.112 0.000 2.097 45 K HA -0.251 4.074 4.320 0.008 0.000 0.206 45 K C 1.891 178.556 176.600 0.107 0.000 1.049 45 K CA 1.947 58.292 56.287 0.097 0.000 0.933 45 K CB -0.648 31.912 32.500 0.100 0.000 0.717 45 K HN 0.564 nan 8.250 nan 0.000 0.442 46 W N 1.026 122.292 121.300 -0.056 0.000 2.354 46 W HA -0.085 4.579 4.660 0.006 0.000 0.315 46 W C 1.996 178.409 176.519 -0.176 0.000 1.206 46 W CA 2.451 59.743 57.345 -0.088 0.000 1.290 46 W CB -0.741 28.672 29.460 -0.078 0.000 1.152 46 W HN 0.144 nan 8.180 nan 0.000 0.489 47 A N 0.870 123.399 122.820 -0.485 0.000 1.917 47 A HA -0.267 4.058 4.320 0.008 0.000 0.219 47 A C 1.956 179.046 177.584 -0.823 0.000 1.182 47 A CA 2.255 53.620 52.037 -1.120 0.000 0.633 47 A CB -0.911 17.389 19.000 -1.167 0.000 0.819 47 A HN 0.422 nan 8.150 nan 0.000 0.448 48 K N -0.638 119.573 120.400 -0.316 0.000 2.281 48 K HA -0.035 4.289 4.320 0.008 0.000 0.203 48 K C 1.720 178.295 176.600 -0.042 0.000 1.046 48 K CA 0.964 57.241 56.287 -0.017 0.000 0.938 48 K CB -0.208 32.322 32.500 0.049 0.000 0.737 48 K HN 0.477 nan 8.250 nan 0.000 0.458 49 A N 0.520 123.251 122.820 -0.149 0.000 2.308 49 A HA 0.155 4.480 4.320 0.008 0.000 0.217 49 A C 0.489 177.975 177.584 -0.163 0.000 1.216 49 A CA -0.182 51.790 52.037 -0.108 0.000 0.864 49 A CB 0.078 19.037 19.000 -0.069 0.000 0.902 49 A HN 0.086 nan 8.150 nan 0.000 0.499 50 L N 1.842 122.886 121.223 -0.298 0.000 2.369 50 L HA 0.218 4.562 4.340 0.008 0.000 0.279 50 L C -2.354 174.516 176.870 0.001 0.000 1.108 50 L CA -1.876 52.814 54.840 -0.250 0.000 0.852 50 L CB 0.667 42.416 42.059 -0.516 0.000 1.169 50 L HN 0.041 nan 8.230 nan 0.000 0.452 51 P HA 0.023 nan 4.420 nan 0.000 0.261 51 P C 0.828 178.224 177.300 0.159 0.000 1.183 51 P CA 0.777 63.935 63.100 0.097 0.000 0.761 51 P CB 0.858 32.600 31.700 0.071 0.000 0.785 52 G N 2.973 111.845 108.800 0.120 0.000 2.349 52 G HA2 -0.363 3.601 3.960 0.008 0.000 0.213 52 G HA3 -0.363 3.601 3.960 0.008 0.000 0.213 52 G C 0.921 175.899 174.900 0.130 0.000 1.044 52 G CA 0.137 45.310 45.100 0.122 0.000 0.633 52 G HN 0.465 nan 8.290 nan 0.000 0.506 53 F N 2.293 122.243 119.950 0.001 0.000 2.120 53 F HA 0.056 4.588 4.527 0.008 0.000 0.300 53 F C 2.695 178.493 175.800 -0.004 0.000 1.095 53 F CA 2.485 60.470 58.000 -0.025 0.000 1.249 53 F CB -0.092 38.843 39.000 -0.109 0.000 0.995 53 F HN 0.190 nan 8.300 nan 0.000 0.480 54 R N -0.217 120.324 120.500 0.068 0.000 2.280 54 R HA -0.111 4.234 4.340 0.008 0.000 0.207 54 R C 1.654 177.928 176.300 -0.044 0.000 1.043 54 R CA 0.740 56.835 56.100 -0.008 0.000 1.006 54 R CB -0.540 29.799 30.300 0.066 0.000 0.885 54 R HN 0.258 nan 8.270 nan 0.000 0.467 55 N N 0.808 119.490 118.700 -0.030 0.000 2.396 55 N HA -0.036 4.709 4.740 0.008 0.000 0.180 55 N C 0.174 175.658 175.510 -0.044 0.000 1.028 55 N CA 0.511 53.547 53.050 -0.023 0.000 0.893 55 N CB 0.105 38.592 38.487 -0.001 0.000 0.967 55 N HN 0.075 nan 8.380 nan 0.000 0.440 56 L N 0.993 122.148 121.223 -0.114 0.000 2.461 56 L HA 0.034 4.379 4.340 0.008 0.000 0.272 56 L C 0.718 177.545 176.870 -0.071 0.000 1.197 56 L CA -0.493 54.276 54.840 -0.120 0.000 0.836 56 L CB 0.178 42.079 42.059 -0.264 0.000 1.105 56 L HN 0.265 nan 8.230 nan 0.000 0.477 57 H N 1.552 120.543 119.070 -0.132 0.000 3.016 57 H HA -0.068 4.492 4.556 0.008 0.000 0.345 57 H C 0.504 175.752 175.328 -0.133 0.000 1.066 57 H CA 0.371 56.353 56.048 -0.110 0.000 1.390 57 H CB 0.794 30.502 29.762 -0.091 0.000 1.344 57 H HN 0.467 nan 8.280 nan 0.000 0.605 58 L N 2.789 123.788 121.223 -0.374 0.000 2.275 58 L HA -0.096 4.249 4.340 0.008 0.000 0.215 58 L C 1.237 177.869 176.870 -0.397 0.000 1.119 58 L CA 1.336 55.977 54.840 -0.333 0.000 0.790 58 L CB -0.031 41.913 42.059 -0.192 0.000 0.919 58 L HN 0.663 nan 8.230 nan 0.000 0.443 59 D N -0.718 119.284 120.400 -0.664 0.000 2.194 59 D HA -0.137 4.507 4.640 0.008 0.000 0.204 59 D C 1.666 177.825 176.300 -0.234 0.000 0.964 59 D CA 0.805 54.587 54.000 -0.363 0.000 0.846 59 D CB 0.022 40.629 40.800 -0.323 0.000 0.962 59 D HN 0.283 nan 8.370 nan 0.000 0.490 60 D N 0.387 120.639 120.400 -0.246 0.000 2.103 60 D HA -0.082 4.562 4.640 0.008 0.000 0.199 60 D C 2.067 178.250 176.300 -0.195 0.000 0.978 60 D CA 0.634 54.510 54.000 -0.207 0.000 0.829 60 D CB -0.198 40.496 40.800 -0.176 0.000 0.981 60 D HN 0.293 nan 8.370 nan 0.000 0.464 61 Q N 0.061 119.704 119.800 -0.262 0.000 2.133 61 Q HA -0.206 4.139 4.340 0.008 0.000 0.208 61 Q C 2.220 178.262 176.000 0.071 0.000 0.991 61 Q CA 1.261 56.924 55.803 -0.234 0.000 0.867 61 Q CB -0.214 28.343 28.738 -0.302 0.000 0.911 61 Q HN 0.317 nan 8.270 nan 0.000 0.417 62 M N 0.193 119.793 119.600 -0.000 0.000 2.077 62 M HA -0.165 4.319 4.480 0.008 0.000 0.261 62 M C 2.078 178.433 176.300 0.092 0.000 1.070 62 M CA 1.612 56.946 55.300 0.056 0.000 1.125 62 M CB -0.097 32.504 32.600 0.002 0.000 1.339 62 M HN 0.096 nan 8.290 nan 0.000 0.409 63 T N 1.614 116.172 114.554 0.007 0.000 2.624 63 T HA -0.208 4.147 4.350 0.008 0.000 0.268 63 T C 1.700 176.397 174.700 -0.006 0.000 1.041 63 T CA 1.919 63.994 62.100 -0.043 0.000 1.159 63 T CB -0.573 68.124 68.868 -0.286 0.000 0.863 63 T HN 0.380 nan 8.240 nan 0.000 0.434 64 L N 0.151 121.374 121.223 -0.000 0.000 2.046 64 L HA -0.097 4.248 4.340 0.008 0.000 0.208 64 L C 2.508 179.550 176.870 0.287 0.000 1.077 64 L CA 0.756 55.670 54.840 0.123 0.000 0.747 64 L CB -0.607 41.573 42.059 0.201 0.000 0.896 64 L HN 0.219 nan 8.230 nan 0.000 0.432 65 L N -0.082 121.324 121.223 0.305 0.000 2.046 65 L HA -0.220 4.125 4.340 0.008 0.000 0.208 65 L C 2.726 179.833 176.870 0.395 0.000 1.077 65 L CA 1.804 56.839 54.840 0.324 0.000 0.747 65 L CB -1.127 41.096 42.059 0.273 0.000 0.896 65 L HN 0.387 nan 8.230 nan 0.000 0.432 66 Q N -2.242 117.797 119.800 0.398 0.000 2.167 66 Q HA -0.200 4.145 4.340 0.008 0.000 0.202 66 Q C 2.092 178.481 176.000 0.649 0.000 0.970 66 Q CA 1.493 57.581 55.803 0.476 0.000 0.855 66 Q CB -0.254 28.718 28.738 0.390 0.000 0.911 66 Q HN 0.523 nan 8.270 nan 0.000 0.438 67 Y N 0.527 121.042 120.300 0.358 0.000 2.420 67 Y HA -0.085 4.470 4.550 0.007 0.000 0.292 67 Y C 2.488 178.579 175.900 0.320 0.000 1.119 67 Y CA 0.896 59.229 58.100 0.388 0.000 1.229 67 Y CB 0.543 39.151 38.460 0.247 0.000 1.026 67 Y HN 0.178 nan 8.280 nan 0.000 0.554 68 S N -0.635 115.311 115.700 0.410 0.000 2.540 68 S HA -0.070 4.405 4.470 0.008 0.000 0.222 68 S C 1.600 176.280 174.600 0.133 0.000 1.008 68 S CA -0.421 57.918 58.200 0.232 0.000 0.939 68 S CB -0.913 62.424 63.200 0.229 0.000 0.865 68 S HN 0.660 nan 8.310 nan 0.000 0.499 69 W N 1.875 123.263 121.300 0.146 0.000 2.305 69 W HA -0.265 4.399 4.660 0.007 0.000 0.308 69 W C 1.572 178.131 176.519 0.067 0.000 1.226 69 W CA 1.435 58.840 57.345 0.100 0.000 1.253 69 W CB -1.044 28.472 29.460 0.094 0.000 1.146 69 W HN 0.425 nan 8.180 nan 0.000 0.507 70 M N 3.088 122.021 119.600 -1.111 0.000 2.099 70 M HA -0.181 4.304 4.480 0.008 0.000 0.262 70 M C 2.741 178.817 176.300 -0.373 0.000 1.067 70 M CA 3.316 57.992 55.300 -1.040 0.000 1.124 70 M CB -0.893 30.985 32.600 -1.203 0.000 1.353 70 M HN 0.143 nan 8.290 nan 0.000 0.410 71 S N -0.038 115.514 115.700 -0.245 0.000 2.382 71 S HA -0.130 4.344 4.470 0.008 0.000 0.228 71 S C 1.882 176.473 174.600 -0.015 0.000 1.027 71 S CA 1.205 59.343 58.200 -0.104 0.000 0.991 71 S CB -1.050 62.081 63.200 -0.115 0.000 0.823 71 S HN 0.434 nan 8.310 nan 0.000 0.469 72 L N 0.833 122.052 121.223 -0.006 0.000 1.997 72 L HA -0.013 4.332 4.340 0.008 0.000 0.216 72 L C 2.759 179.680 176.870 0.085 0.000 1.074 72 L CA 1.998 56.859 54.840 0.035 0.000 0.763 72 L CB -1.185 40.908 42.059 0.057 0.000 0.890 72 L HN 0.348 nan 8.230 nan 0.000 0.434 73 M N -1.697 117.951 119.600 0.079 0.000 2.200 73 M HA -0.058 4.427 4.480 0.008 0.000 0.265 73 M C 2.125 178.483 176.300 0.096 0.000 1.066 73 M CA 1.617 56.979 55.300 0.103 0.000 1.127 73 M CB -0.420 32.276 32.600 0.159 0.000 1.379 73 M HN 0.242 nan 8.290 nan 0.000 0.420 74 A N -1.178 121.687 122.820 0.075 0.000 1.929 74 A HA -0.117 4.207 4.320 0.008 0.000 0.216 74 A C 2.017 179.723 177.584 0.204 0.000 1.176 74 A CA 1.032 53.120 52.037 0.084 0.000 0.628 74 A CB -0.984 18.037 19.000 0.036 0.000 0.816 74 A HN 0.454 nan 8.150 nan 0.000 0.444 75 F N 1.468 121.482 119.950 0.108 0.000 2.095 75 F HA -0.176 4.356 4.527 0.008 0.000 0.298 75 F C 2.710 178.706 175.800 0.326 0.000 1.104 75 F CA 1.820 59.991 58.000 0.285 0.000 1.232 75 F CB -0.423 38.722 39.000 0.242 0.000 0.987 75 F HN 0.213 nan 8.300 nan 0.000 0.475 76 S N 0.329 116.221 115.700 0.319 0.000 2.368 76 S HA -0.178 4.296 4.470 0.008 0.000 0.225 76 S C 1.920 176.520 174.600 0.001 0.000 1.030 76 S CA 1.166 59.480 58.200 0.191 0.000 0.999 76 S CB -0.772 62.515 63.200 0.145 0.000 0.844 76 S HN 0.362 nan 8.310 nan 0.000 0.459 77 L N 2.459 123.666 121.223 -0.026 0.000 2.013 77 L HA -0.069 4.275 4.340 0.008 0.000 0.212 77 L C 2.270 179.010 176.870 -0.218 0.000 1.073 77 L CA 2.226 56.964 54.840 -0.169 0.000 0.753 77 L CB -1.429 40.506 42.059 -0.207 0.000 0.890 77 L HN 0.307 nan 8.230 nan 0.000 0.432 78 G N -1.053 107.680 108.800 -0.112 0.000 2.440 78 G HA2 -0.338 3.626 3.960 0.008 0.000 0.218 78 G HA3 -0.338 3.626 3.960 0.008 0.000 0.218 78 G C 1.481 176.050 174.900 -0.552 0.000 1.154 78 G CA 0.788 45.829 45.100 -0.099 0.000 0.767 78 G HN 0.662 nan 8.290 nan 0.000 0.552 79 W N 1.502 122.160 121.300 -1.070 0.000 2.408 79 W HA -0.014 4.648 4.660 0.004 0.000 0.311 79 W C 2.597 178.704 176.519 -0.686 0.000 1.190 79 W CA 1.101 57.651 57.345 -1.325 0.000 1.321 79 W CB -0.185 28.245 29.460 -1.718 0.000 1.143 79 W HN 0.157 nan 8.180 nan 0.000 0.501 80 R N 0.374 120.591 120.500 -0.472 0.000 2.103 80 R HA -0.157 4.187 4.340 0.008 0.000 0.242 80 R C 2.367 178.394 176.300 -0.456 0.000 1.142 80 R CA 2.171 58.017 56.100 -0.423 0.000 0.960 80 R CB -0.803 29.355 30.300 -0.237 0.000 0.858 80 R HN 0.071 nan 8.270 nan 0.000 0.439 81 S N 0.104 115.567 115.700 -0.395 0.000 2.423 81 S HA -0.154 4.321 4.470 0.008 0.000 0.231 81 S C 1.497 175.922 174.600 -0.292 0.000 1.014 81 S CA 0.985 58.993 58.200 -0.319 0.000 0.965 81 S CB -0.300 62.735 63.200 -0.275 0.000 0.785 81 S HN 0.396 nan 8.310 nan 0.000 0.495 82 Y N 2.741 122.711 120.300 -0.549 0.000 2.184 82 Y HA -0.003 4.552 4.550 0.009 0.000 0.290 82 Y C 1.876 177.428 175.900 -0.580 0.000 1.129 82 Y CA 1.272 59.048 58.100 -0.541 0.000 1.144 82 Y CB -0.403 37.656 38.460 -0.669 0.000 0.995 82 Y HN -0.070 nan 8.280 nan 0.000 0.513 83 K N 0.522 120.297 120.400 -1.043 0.000 2.057 83 K HA -0.177 4.147 4.320 0.008 0.000 0.206 83 K C 2.136 178.409 176.600 -0.546 0.000 1.050 83 K CA 1.485 57.209 56.287 -0.939 0.000 0.935 83 K CB -0.710 31.216 32.500 -0.956 0.000 0.715 83 K HN 0.480 nan 8.250 nan 0.000 0.439 84 Q N 0.951 120.489 119.800 -0.437 0.000 2.079 84 Q HA -0.082 4.263 4.340 0.008 0.000 0.200 84 Q C 0.615 176.473 176.000 -0.238 0.000 0.974 84 Q CA 1.814 57.439 55.803 -0.296 0.000 0.840 84 Q CB 0.316 28.901 28.738 -0.255 0.000 0.898 84 Q HN 0.297 nan 8.270 nan 0.000 0.430 85 S N -1.258 114.304 115.700 -0.231 0.000 3.078 85 S HA 0.149 4.624 4.470 0.008 0.000 0.248 85 S C -0.140 174.379 174.600 -0.136 0.000 0.857 85 S CA 0.186 58.289 58.200 -0.163 0.000 1.139 85 S CB -0.261 62.859 63.200 -0.134 0.000 1.186 85 S HN 0.408 nan 8.310 nan 0.000 0.567 86 N N 1.586 120.192 118.700 -0.157 0.000 2.696 86 N HA -0.186 4.558 4.740 0.008 0.000 0.249 86 N C 1.003 176.502 175.510 -0.017 0.000 1.090 86 N CA 1.796 54.812 53.050 -0.058 0.000 0.716 86 N CB -1.495 36.962 38.487 -0.050 0.000 1.020 86 N HN 1.695 nan 8.380 nan 0.000 0.548 87 G N -1.663 107.104 108.800 -0.055 0.000 2.179 87 G HA2 -0.360 3.605 3.960 0.008 0.000 0.260 87 G HA3 -0.360 3.605 3.960 0.008 0.000 0.260 87 G C 0.909 175.765 174.900 -0.073 0.000 0.977 87 G CA 0.421 45.484 45.100 -0.062 0.000 0.641 87 G HN 0.539 nan 8.290 nan 0.000 0.533 88 N N -0.232 118.424 118.700 -0.073 0.000 2.409 88 N HA 0.100 4.845 4.740 0.008 0.000 0.179 88 N C 1.107 176.574 175.510 -0.072 0.000 1.032 88 N CA 1.151 54.163 53.050 -0.064 0.000 0.898 88 N CB -0.005 38.449 38.487 -0.055 0.000 0.971 88 N HN 0.529 nan 8.380 nan 0.000 0.441 89 M N 0.370 119.913 119.600 -0.096 0.000 2.619 89 M HA 0.381 4.865 4.480 0.008 0.000 0.297 89 M C -0.915 175.294 176.300 -0.151 0.000 1.229 89 M CA -0.648 54.592 55.300 -0.101 0.000 0.860 89 M CB 2.752 35.297 32.600 -0.091 0.000 1.741 89 M HN -0.271 nan 8.290 nan 0.000 0.462 90 L N 1.587 122.714 121.223 -0.160 0.000 2.261 90 L HA 0.269 4.613 4.340 0.008 0.000 0.289 90 L C -0.202 176.489 176.870 -0.298 0.000 1.059 90 L CA -0.475 54.181 54.840 -0.307 0.000 0.816 90 L CB 0.910 42.751 42.059 -0.363 0.000 1.191 90 L HN 0.762 nan 8.230 nan 0.000 0.431 91 C N 4.661 123.758 119.300 -0.337 0.000 2.298 91 C HA 0.232 4.696 4.460 0.008 0.000 0.451 91 C C 1.630 176.457 174.990 -0.272 0.000 1.028 91 C CA -0.621 58.250 59.018 -0.245 0.000 1.324 91 C CB -1.670 25.933 27.740 -0.228 0.000 1.534 91 C HN 0.798 nan 8.230 nan 0.000 0.528 92 F N 2.984 122.855 119.950 -0.133 0.000 2.126 92 F HA 0.102 4.634 4.527 0.008 0.000 0.299 92 F C 1.633 177.353 175.800 -0.132 0.000 1.096 92 F CA 1.739 59.667 58.000 -0.119 0.000 1.255 92 F CB -0.145 38.781 39.000 -0.122 0.000 0.997 92 F HN 0.654 nan 8.300 nan 0.000 0.479 93 A N -1.830 121.001 122.820 0.018 0.000 2.612 93 A HA 0.527 4.851 4.320 0.008 0.000 0.293 93 A C -2.190 175.260 177.584 -0.224 0.000 1.075 93 A CA -1.043 50.908 52.037 -0.142 0.000 0.680 93 A CB 0.454 19.383 19.000 -0.118 0.000 1.279 93 A HN -0.156 nan 8.150 nan 0.000 0.411 94 P HA -0.056 nan 4.420 nan 0.000 0.228 94 P C 0.188 177.398 177.300 -0.150 0.000 1.151 94 P CA 1.677 64.583 63.100 -0.324 0.000 0.770 94 P CB 0.105 31.530 31.700 -0.459 0.000 0.786 95 D N -1.849 118.476 120.400 -0.125 0.000 2.462 95 D HA 0.142 4.787 4.640 0.008 0.000 0.221 95 D C -0.020 176.310 176.300 0.050 0.000 1.173 95 D CA -0.309 53.726 54.000 0.059 0.000 0.831 95 D CB -0.262 40.664 40.800 0.210 0.000 1.001 95 D HN 0.036 nan 8.370 nan 0.000 0.499 96 L N 0.821 122.037 121.223 -0.012 0.000 2.490 96 L HA 0.334 4.679 4.340 0.008 0.000 0.261 96 L C -1.769 175.114 176.870 0.022 0.000 1.232 96 L CA -0.621 54.199 54.840 -0.035 0.000 0.892 96 L CB 1.585 43.594 42.059 -0.084 0.000 1.085 96 L HN -0.162 nan 8.230 nan 0.000 0.491 97 V N 4.778 124.694 119.914 0.003 0.000 2.384 97 V HA 0.511 4.636 4.120 0.008 0.000 0.287 97 V C -0.088 176.015 176.094 0.016 0.000 1.020 97 V CA -0.563 61.740 62.300 0.006 0.000 0.850 97 V CB 1.811 33.615 31.823 -0.030 0.000 0.987 97 V HN 0.320 nan 8.190 nan 0.000 0.436 98 I N 5.831 126.434 120.570 0.055 0.000 2.297 98 I HA 0.338 4.512 4.170 0.008 0.000 0.291 98 I C 0.345 176.462 176.117 0.001 0.000 1.033 98 I CA -0.573 60.751 61.300 0.039 0.000 1.253 98 I CB 0.666 38.732 38.000 0.110 0.000 1.396 98 I HN 0.769 nan 8.210 nan 0.000 0.476 99 N N 4.943 123.639 118.700 -0.005 0.000 2.448 99 N HA 0.140 4.885 4.740 0.008 0.000 0.274 99 N C 0.706 176.216 175.510 0.000 0.000 1.239 99 N CA -0.569 52.473 53.050 -0.013 0.000 0.982 99 N CB 0.811 39.290 38.487 -0.013 0.000 1.199 99 N HN 0.478 nan 8.380 nan 0.000 0.576 100 E N -0.290 119.911 120.200 0.001 0.000 2.070 100 E HA -0.287 4.067 4.350 0.008 0.000 0.197 100 E C 1.160 177.782 176.600 0.037 0.000 1.004 100 E CA 1.419 57.832 56.400 0.022 0.000 0.805 100 E CB -0.049 29.663 29.700 0.020 0.000 0.744 100 E HN 0.736 nan 8.360 nan 0.000 0.451 101 E N -0.095 120.119 120.200 0.023 0.000 2.160 101 E HA -0.200 4.155 4.350 0.008 0.000 0.195 101 E C 2.157 178.773 176.600 0.028 0.000 0.991 101 E CA 0.831 57.245 56.400 0.023 0.000 0.810 101 E CB 0.081 29.790 29.700 0.014 0.000 0.742 101 E HN 0.066 nan 8.360 nan 0.000 0.466 102 R N -0.555 119.959 120.500 0.023 0.000 2.200 102 R HA 0.071 4.416 4.340 0.008 0.000 0.208 102 R C 1.949 178.265 176.300 0.026 0.000 1.033 102 R CA 0.508 56.620 56.100 0.020 0.000 1.000 102 R CB 0.128 30.433 30.300 0.008 0.000 0.906 102 R HN 0.201 nan 8.270 nan 0.000 0.462 103 M N 0.408 120.032 119.600 0.041 0.000 2.619 103 M HA -0.060 4.425 4.480 0.008 0.000 0.251 103 M C 1.076 177.459 176.300 0.137 0.000 1.106 103 M CA 0.791 56.128 55.300 0.062 0.000 1.086 103 M CB 0.364 32.994 32.600 0.049 0.000 1.465 103 M HN -0.096 nan 8.290 nan 0.000 0.506 104 Q N 0.399 120.263 119.800 0.106 0.000 2.515 104 Q HA 0.086 4.431 4.340 0.008 0.000 0.212 104 Q C -0.037 175.998 176.000 0.059 0.000 0.970 104 Q CA 0.512 56.367 55.803 0.085 0.000 0.941 104 Q CB -0.400 28.359 28.738 0.034 0.000 0.998 104 Q HN 0.331 nan 8.270 nan 0.000 0.518 105 L N 2.283 123.546 121.223 0.067 0.000 2.534 105 L HA 0.030 4.375 4.340 0.008 0.000 0.271 105 L C -1.229 175.694 176.870 0.089 0.000 1.178 105 L CA -1.185 53.693 54.840 0.063 0.000 0.907 105 L CB -0.103 41.989 42.059 0.054 0.000 1.164 105 L HN -0.060 nan 8.230 nan 0.000 0.482 106 P HA -0.271 nan 4.420 nan 0.000 0.217 106 P C 1.327 178.727 177.300 0.167 0.000 1.158 106 P CA 1.665 64.827 63.100 0.104 0.000 0.887 106 P CB 0.016 31.774 31.700 0.097 0.000 0.792 107 Y N -1.586 118.745 120.300 0.052 0.000 2.517 107 Y HA 0.054 4.609 4.550 0.008 0.000 0.281 107 Y C 2.060 177.954 175.900 -0.010 0.000 1.125 107 Y CA 0.765 58.893 58.100 0.048 0.000 1.283 107 Y CB -0.279 38.215 38.460 0.056 0.000 1.042 107 Y HN -0.189 nan 8.280 nan 0.000 0.547 108 M N -1.502 118.068 119.600 -0.050 0.000 2.288 108 M HA -0.145 4.339 4.480 0.008 0.000 0.266 108 M C 1.851 178.055 176.300 -0.160 0.000 1.072 108 M CA 1.016 56.225 55.300 -0.153 0.000 1.132 108 M CB -1.565 31.002 32.600 -0.055 0.000 1.386 108 M HN 0.407 nan 8.290 nan 0.000 0.432 109 Y N 1.820 122.031 120.300 -0.148 0.000 2.114 109 Y HA -0.294 4.261 4.550 0.008 0.000 0.282 109 Y C 2.211 178.036 175.900 -0.125 0.000 1.165 109 Y CA 2.148 60.185 58.100 -0.105 0.000 1.148 109 Y CB -0.334 38.094 38.460 -0.054 0.000 0.972 109 Y HN 0.290 nan 8.280 nan 0.000 0.504 110 D N -0.572 119.742 120.400 -0.143 0.000 2.149 110 D HA -0.183 4.462 4.640 0.008 0.000 0.201 110 D C 2.036 178.178 176.300 -0.263 0.000 0.972 110 D CA 1.504 55.412 54.000 -0.154 0.000 0.835 110 D CB -0.006 40.860 40.800 0.110 0.000 0.966 110 D HN 0.744 nan 8.370 nan 0.000 0.476 111 Q N -0.019 119.455 119.800 -0.543 0.000 2.119 111 Q HA -0.110 4.235 4.340 0.008 0.000 0.201 111 Q C 2.560 178.377 176.000 -0.305 0.000 0.972 111 Q CA 1.169 56.609 55.803 -0.603 0.000 0.847 111 Q CB -0.579 27.547 28.738 -1.021 0.000 0.903 111 Q HN 0.251 nan 8.270 nan 0.000 0.433 112 C N 1.370 120.498 119.300 -0.286 0.000 2.425 112 C HA -0.071 4.393 4.460 0.008 0.000 0.277 112 C C 2.677 177.525 174.990 -0.237 0.000 1.280 112 C CA 0.607 59.503 59.018 -0.203 0.000 1.744 112 C CB -0.616 27.020 27.740 -0.174 0.000 1.989 112 C HN 0.529 nan 8.230 nan 0.000 0.491 113 Q N 0.753 120.342 119.800 -0.351 0.000 2.084 113 Q HA -0.187 4.158 4.340 0.008 0.000 0.202 113 Q C 2.113 178.016 176.000 -0.162 0.000 0.978 113 Q CA 1.516 57.140 55.803 -0.299 0.000 0.844 113 Q CB -0.592 27.915 28.738 -0.386 0.000 0.898 113 Q HN 0.735 nan 8.270 nan 0.000 0.426 114 Q N -0.223 119.503 119.800 -0.124 0.000 2.050 114 Q HA -0.059 4.285 4.340 0.008 0.000 0.202 114 Q C 2.129 178.095 176.000 -0.058 0.000 0.980 114 Q CA 1.288 57.058 55.803 -0.055 0.000 0.840 114 Q CB -0.104 28.642 28.738 0.014 0.000 0.898 114 Q HN 0.374 nan 8.270 nan 0.000 0.424 115 M N -0.267 119.286 119.600 -0.078 0.000 2.296 115 M HA -0.141 4.343 4.480 0.008 0.000 0.265 115 M C 1.759 178.003 176.300 -0.092 0.000 1.064 115 M CA 0.721 55.974 55.300 -0.078 0.000 1.109 115 M CB -0.022 32.523 32.600 -0.092 0.000 1.396 115 M HN 0.161 nan 8.290 nan 0.000 0.430 116 L N 1.068 122.228 121.223 -0.105 0.000 2.179 116 L HA -0.129 4.216 4.340 0.008 0.000 0.208 116 L C 2.435 179.261 176.870 -0.072 0.000 1.096 116 L CA 1.709 56.487 54.840 -0.102 0.000 0.779 116 L CB -0.587 41.402 42.059 -0.117 0.000 0.922 116 L HN 0.299 nan 8.230 nan 0.000 0.443 117 K N -0.956 119.406 120.400 -0.064 0.000 2.148 117 K HA -0.121 4.203 4.320 0.008 0.000 0.204 117 K C 2.040 178.614 176.600 -0.043 0.000 1.050 117 K CA 1.550 57.806 56.287 -0.052 0.000 0.942 117 K CB -0.536 31.935 32.500 -0.047 0.000 0.724 117 K HN 0.268 nan 8.250 nan 0.000 0.446 118 I N 2.997 123.554 120.570 -0.021 0.000 2.163 118 I HA -0.303 3.871 4.170 0.008 0.000 0.243 118 I C 2.665 178.820 176.117 0.062 0.000 1.085 118 I CA 1.843 63.151 61.300 0.013 0.000 1.347 118 I CB -0.422 37.623 38.000 0.075 0.000 1.044 118 I HN 0.377 nan 8.210 nan 0.000 0.408 119 S N 0.039 115.787 115.700 0.079 0.000 2.402 119 S HA -0.162 4.313 4.470 0.008 0.000 0.229 119 S C 2.113 176.733 174.600 0.033 0.000 1.021 119 S CA 1.030 59.312 58.200 0.137 0.000 0.974 119 S CB -0.750 62.439 63.200 -0.018 0.000 0.800 119 S HN 0.560 nan 8.310 nan 0.000 0.484 120 S N 1.847 117.528 115.700 -0.033 0.000 2.399 120 S HA -0.105 4.370 4.470 0.008 0.000 0.231 120 S C 1.784 176.318 174.600 -0.109 0.000 1.022 120 S CA 0.860 59.020 58.200 -0.067 0.000 0.983 120 S CB -0.530 62.634 63.200 -0.060 0.000 0.803 120 S HN 0.443 nan 8.310 nan 0.000 0.480 121 E N 0.933 121.050 120.200 -0.139 0.000 2.077 121 E HA -0.066 4.288 4.350 0.008 0.000 0.193 121 E C 1.641 178.057 176.600 -0.306 0.000 0.989 121 E CA 1.021 57.288 56.400 -0.222 0.000 0.800 121 E CB -0.515 29.021 29.700 -0.272 0.000 0.746 121 E HN 0.686 nan 8.360 nan 0.000 0.452 122 F N 0.491 120.245 119.950 -0.326 0.000 2.171 122 F HA -0.182 4.350 4.527 0.008 0.000 0.300 122 F C 2.497 177.774 175.800 -0.872 0.000 1.090 122 F CA 0.737 58.387 58.000 -0.583 0.000 1.293 122 F CB -0.685 37.872 39.000 -0.739 0.000 1.013 122 F HN -0.136 nan 8.300 nan 0.000 0.486 123 V N 0.049 119.674 119.914 -0.481 0.000 2.270 123 V HA -0.281 3.843 4.120 0.008 0.000 0.245 123 V C 2.503 178.496 176.094 -0.168 0.000 1.043 123 V CA 2.052 64.168 62.300 -0.306 0.000 1.014 123 V CB -0.664 31.098 31.823 -0.102 0.000 0.645 123 V HN 0.233 nan 8.190 nan 0.000 0.447 124 R N -0.379 120.035 120.500 -0.143 0.000 2.127 124 R HA -0.123 4.222 4.340 0.008 0.000 0.238 124 R C 1.931 178.177 176.300 -0.090 0.000 1.134 124 R CA 1.589 57.630 56.100 -0.098 0.000 0.975 124 R CB -0.102 30.141 30.300 -0.095 0.000 0.865 124 R HN 0.472 nan 8.270 nan 0.000 0.447 125 L N 0.089 121.240 121.223 -0.120 0.000 2.664 125 L HA 0.130 4.475 4.340 0.008 0.000 0.233 125 L C 0.047 176.900 176.870 -0.028 0.000 1.113 125 L CA -0.156 54.637 54.840 -0.079 0.000 0.896 125 L CB 0.495 42.494 42.059 -0.101 0.000 1.163 125 L HN 0.147 nan 8.230 nan 0.000 0.497 126 Q N 0.398 120.171 119.800 -0.046 0.000 2.451 126 Q HA -0.155 4.189 4.340 0.008 0.000 0.305 126 Q C -0.189 175.922 176.000 0.185 0.000 1.345 126 Q CA 0.344 56.203 55.803 0.092 0.000 0.854 126 Q CB -2.281 26.523 28.738 0.109 0.000 1.162 126 Q HN 0.196 nan 8.270 nan 0.000 0.440 127 V N 1.429 121.454 119.914 0.186 0.000 2.694 127 V HA 0.038 4.162 4.120 0.008 0.000 0.306 127 V C 1.333 177.765 176.094 0.562 0.000 1.054 127 V CA 0.966 63.481 62.300 0.358 0.000 1.161 127 V CB 1.144 33.267 31.823 0.500 0.000 0.916 127 V HN 0.590 nan 8.190 nan 0.000 0.490 128 S N 4.337 120.287 115.700 0.416 0.000 2.646 128 S HA 0.304 4.779 4.470 0.008 0.000 0.276 128 S C 0.697 175.536 174.600 0.400 0.000 1.222 128 S CA -0.400 58.055 58.200 0.425 0.000 1.014 128 S CB 0.769 64.127 63.200 0.264 0.000 0.991 128 S HN 0.610 nan 8.310 nan 0.000 0.533 129 Y N 1.649 122.101 120.300 0.254 0.000 2.081 129 Y HA -0.200 4.354 4.550 0.007 0.000 0.280 129 Y C 1.826 177.702 175.900 -0.041 0.000 1.163 129 Y CA 2.477 60.555 58.100 -0.036 0.000 1.135 129 Y CB -0.739 37.793 38.460 0.119 0.000 0.970 129 Y HN 0.772 nan 8.280 nan 0.000 0.498 130 D N -0.153 120.244 120.400 -0.004 0.000 2.144 130 D HA -0.157 4.487 4.640 0.008 0.000 0.199 130 D C 2.064 178.334 176.300 -0.049 0.000 0.984 130 D CA 1.524 55.473 54.000 -0.085 0.000 0.834 130 D CB -0.239 40.577 40.800 0.026 0.000 0.955 130 D HN 0.573 nan 8.370 nan 0.000 0.465 131 E N -0.126 120.101 120.200 0.045 0.000 2.058 131 E HA -0.217 4.138 4.350 0.008 0.000 0.194 131 E C 2.071 178.723 176.600 0.088 0.000 0.997 131 E CA 0.813 57.262 56.400 0.081 0.000 0.801 131 E CB -0.287 29.494 29.700 0.136 0.000 0.746 131 E HN 0.359 nan 8.360 nan 0.000 0.450 132 Y N 1.592 121.849 120.300 -0.070 0.000 2.165 132 Y HA -0.231 4.323 4.550 0.006 0.000 0.286 132 Y C 1.833 177.679 175.900 -0.090 0.000 1.155 132 Y CA 1.453 59.501 58.100 -0.086 0.000 1.164 132 Y CB -0.291 37.791 38.460 -0.631 0.000 0.978 132 Y HN -0.046 nan 8.280 nan 0.000 0.513 133 L N -1.188 119.705 121.223 -0.550 0.000 2.093 133 L HA -0.231 4.113 4.340 0.008 0.000 0.208 133 L C 2.578 179.307 176.870 -0.236 0.000 1.085 133 L CA 1.181 55.682 54.840 -0.566 0.000 0.755 133 L CB -0.875 40.891 42.059 -0.489 0.000 0.904 133 L HN 0.340 nan 8.230 nan 0.000 0.435 134 C N -0.554 118.681 119.300 -0.109 0.000 2.466 134 C HA -0.103 4.361 4.460 0.008 0.000 0.278 134 C C 2.882 177.860 174.990 -0.020 0.000 1.288 134 C CA 0.436 59.456 59.018 0.004 0.000 1.722 134 C CB -0.551 27.226 27.740 0.062 0.000 2.017 134 C HN 0.475 nan 8.230 nan 0.000 0.488 135 M N 0.764 120.353 119.600 -0.018 0.000 2.108 135 M HA -0.216 4.268 4.480 0.008 0.000 0.261 135 M C 2.302 178.486 176.300 -0.194 0.000 1.066 135 M CA 1.750 57.013 55.300 -0.061 0.000 1.107 135 M CB -0.500 32.149 32.600 0.083 0.000 1.356 135 M HN 0.376 nan 8.290 nan 0.000 0.406 136 K N 0.223 120.533 120.400 -0.151 0.000 2.057 136 K HA -0.163 4.162 4.320 0.008 0.000 0.207 136 K C 1.817 178.401 176.600 -0.026 0.000 1.049 136 K CA 1.546 57.728 56.287 -0.175 0.000 0.931 136 K CB -0.202 32.141 32.500 -0.262 0.000 0.714 136 K HN 0.300 nan 8.250 nan 0.000 0.440 137 V N 0.215 120.127 119.914 -0.004 0.000 2.427 137 V HA -0.172 3.953 4.120 0.008 0.000 0.248 137 V C 1.857 177.878 176.094 -0.121 0.000 1.051 137 V CA 1.286 63.531 62.300 -0.093 0.000 1.048 137 V CB -0.359 31.157 31.823 -0.511 0.000 0.666 137 V HN 0.217 nan 8.190 nan 0.000 0.456 138 L N -0.101 121.068 121.223 -0.090 0.000 2.079 138 L HA -0.105 4.239 4.340 0.008 0.000 0.210 138 L C 2.533 179.382 176.870 -0.035 0.000 1.081 138 L CA 2.055 56.879 54.840 -0.027 0.000 0.752 138 L CB -1.364 40.716 42.059 0.034 0.000 0.896 138 L HN 0.365 nan 8.230 nan 0.000 0.433 139 L N -1.337 119.814 121.223 -0.119 0.000 2.042 139 L HA -0.252 4.093 4.340 0.008 0.000 0.210 139 L C 2.459 179.339 176.870 0.016 0.000 1.076 139 L CA 0.775 55.539 54.840 -0.127 0.000 0.749 139 L CB -0.604 41.285 42.059 -0.283 0.000 0.893 139 L HN 0.265 nan 8.230 nan 0.000 0.432 140 L N -0.136 121.130 121.223 0.072 0.000 2.261 140 L HA -0.172 4.172 4.340 0.008 0.000 0.216 140 L C 1.632 178.617 176.870 0.192 0.000 1.114 140 L CA 1.778 56.712 54.840 0.156 0.000 0.777 140 L CB -0.223 41.927 42.059 0.151 0.000 0.910 140 L HN 0.188 nan 8.230 nan 0.000 0.440 141 L N -1.601 119.716 121.223 0.157 0.000 2.965 141 L HA 0.239 4.584 4.340 0.008 0.000 0.254 141 L C 1.354 178.387 176.870 0.272 0.000 1.220 141 L CA -0.061 54.938 54.840 0.265 0.000 1.023 141 L CB -0.035 42.065 42.059 0.068 0.000 1.355 141 L HN -0.002 nan 8.230 nan 0.000 0.545 142 S N -1.159 114.661 115.700 0.201 0.000 2.512 142 S HA 0.149 4.624 4.470 0.008 0.000 0.216 142 S C 0.609 175.364 174.600 0.259 0.000 1.006 142 S CA 0.099 58.412 58.200 0.188 0.000 0.915 142 S CB 0.592 63.857 63.200 0.107 0.000 0.824 142 S HN 0.288 nan 8.310 nan 0.000 0.497 143 T N 2.317 117.018 114.554 0.244 0.000 2.879 143 T HA 0.635 4.990 4.350 0.008 0.000 0.290 143 T C -0.554 174.213 174.700 0.111 0.000 0.993 143 T CA -0.625 61.615 62.100 0.233 0.000 0.975 143 T CB 1.831 70.919 68.868 0.367 0.000 0.981 143 T HN 0.110 nan 8.240 nan 0.000 0.439 144 V N 0.847 120.762 119.914 0.002 0.000 3.130 144 V HA 0.881 5.006 4.120 0.008 0.000 0.310 144 V C -3.167 172.834 176.094 -0.154 0.000 1.158 144 V CA -3.368 58.785 62.300 -0.244 0.000 1.029 144 V CB 1.918 33.568 31.823 -0.290 0.000 1.057 144 V HN 0.496 nan 8.190 nan 0.000 0.436 145 P HA 0.358 nan 4.420 nan 0.000 0.275 145 P C 0.249 177.501 177.300 -0.080 0.000 1.228 145 P CA -0.281 62.774 63.100 -0.076 0.000 0.786 145 P CB 0.650 32.276 31.700 -0.122 0.000 0.927 146 K N 0.986 121.357 120.400 -0.048 0.000 2.113 146 K HA -0.163 4.162 4.320 0.008 0.000 0.208 146 K C 0.806 177.372 176.600 -0.056 0.000 1.047 146 K CA 1.619 57.873 56.287 -0.054 0.000 0.928 146 K CB -0.313 32.159 32.500 -0.046 0.000 0.716 146 K HN 0.506 nan 8.250 nan 0.000 0.446 147 D N -0.152 120.215 120.400 -0.054 0.000 2.363 147 D HA 0.048 4.693 4.640 0.008 0.000 0.226 147 D C 0.995 177.252 176.300 -0.072 0.000 1.020 147 D CA 0.849 54.818 54.000 -0.053 0.000 0.892 147 D CB 0.218 40.994 40.800 -0.040 0.000 0.900 147 D HN 0.364 nan 8.370 nan 0.000 0.531 148 G N 0.065 108.802 108.800 -0.105 0.000 2.698 148 G HA2 -0.166 3.798 3.960 0.008 0.000 0.225 148 G HA3 -0.166 3.798 3.960 0.008 0.000 0.225 148 G C -0.972 173.821 174.900 -0.178 0.000 1.345 148 G CA -0.802 44.214 45.100 -0.140 0.000 0.871 148 G HN 0.114 nan 8.290 nan 0.000 0.540 149 L N -0.015 121.088 121.223 -0.200 0.000 2.332 149 L HA 0.630 4.975 4.340 0.008 0.000 0.269 149 L C 1.647 178.450 176.870 -0.111 0.000 1.016 149 L CA -0.502 54.208 54.840 -0.216 0.000 0.809 149 L CB 1.511 43.358 42.059 -0.353 0.000 1.280 149 L HN 0.823 nan 8.230 nan 0.000 0.447 150 K N -0.396 119.966 120.400 -0.064 0.000 2.400 150 K HA 0.093 4.418 4.320 0.008 0.000 0.194 150 K C 0.038 176.619 176.600 -0.032 0.000 1.033 150 K CA 0.548 56.825 56.287 -0.015 0.000 1.021 150 K CB 0.299 32.858 32.500 0.098 0.000 0.808 150 K HN 0.584 nan 8.250 nan 0.000 0.505 151 S N 0.156 115.842 115.700 -0.023 0.000 2.204 151 S HA 0.146 4.621 4.470 0.008 0.000 0.178 151 S C 0.506 175.121 174.600 0.024 0.000 1.493 151 S CA -0.696 57.500 58.200 -0.008 0.000 1.266 151 S CB 1.295 64.498 63.200 0.006 0.000 1.232 151 S HN -0.036 nan 8.310 nan 0.000 0.406 152 Q N 2.771 122.577 119.800 0.010 0.000 2.135 152 Q HA -0.026 4.319 4.340 0.008 0.000 0.204 152 Q C 1.984 178.062 176.000 0.129 0.000 0.981 152 Q CA 2.344 58.182 55.803 0.059 0.000 0.856 152 Q CB -0.636 28.113 28.738 0.018 0.000 0.902 152 Q HN 0.870 nan 8.270 nan 0.000 0.425 153 A N -1.019 121.842 122.820 0.069 0.000 1.929 153 A HA -0.055 4.270 4.320 0.008 0.000 0.216 153 A C 2.214 179.835 177.584 0.061 0.000 1.176 153 A CA 1.302 53.373 52.037 0.056 0.000 0.628 153 A CB -0.573 18.441 19.000 0.024 0.000 0.816 153 A HN 0.251 nan 8.150 nan 0.000 0.444 154 V N -0.977 118.975 119.914 0.064 0.000 2.407 154 V HA -0.243 3.881 4.120 0.008 0.000 0.248 154 V C 2.268 178.419 176.094 0.094 0.000 1.055 154 V CA 2.053 64.387 62.300 0.058 0.000 1.049 154 V CB -1.055 30.793 31.823 0.041 0.000 0.662 154 V HN 0.624 nan 8.190 nan 0.000 0.455 155 F N 1.808 121.747 119.950 -0.019 0.000 2.095 155 F HA -0.206 4.325 4.527 0.008 0.000 0.298 155 F C 2.196 178.002 175.800 0.010 0.000 1.104 155 F CA 2.105 60.099 58.000 -0.010 0.000 1.232 155 F CB -0.372 38.610 39.000 -0.031 0.000 0.987 155 F HN 0.217 nan 8.300 nan 0.000 0.475 156 D N 0.139 120.546 120.400 0.012 0.000 2.144 156 D HA -0.153 4.491 4.640 0.008 0.000 0.199 156 D C 2.174 178.415 176.300 -0.099 0.000 0.984 156 D CA 1.195 55.145 54.000 -0.084 0.000 0.834 156 D CB -0.399 40.411 40.800 0.017 0.000 0.955 156 D HN 0.355 nan 8.370 nan 0.000 0.465 157 E N 0.661 120.833 120.200 -0.046 0.000 2.072 157 E HA -0.103 4.252 4.350 0.008 0.000 0.191 157 E C 2.315 178.886 176.600 -0.050 0.000 0.985 157 E CA 0.081 56.458 56.400 -0.039 0.000 0.801 157 E CB -0.319 29.370 29.700 -0.018 0.000 0.750 157 E HN 0.371 nan 8.360 nan 0.000 0.452 158 I N 0.873 121.414 120.570 -0.047 0.000 2.226 158 I HA -0.292 3.882 4.170 0.008 0.000 0.245 158 I C 2.394 178.533 176.117 0.036 0.000 1.100 158 I CA 1.258 62.571 61.300 0.021 0.000 1.374 158 I CB 0.062 38.114 38.000 0.088 0.000 1.057 158 I HN -0.043 nan 8.210 nan 0.000 0.413 159 R N 0.036 120.437 120.500 -0.165 0.000 2.096 159 R HA -0.210 4.135 4.340 0.008 0.000 0.240 159 R C 2.355 178.658 176.300 0.006 0.000 1.139 159 R CA 2.241 58.262 56.100 -0.132 0.000 0.952 159 R CB -0.496 29.605 30.300 -0.333 0.000 0.854 159 R HN 0.432 nan 8.270 nan 0.000 0.436 160 M N -0.275 119.309 119.600 -0.027 0.000 2.080 160 M HA -0.182 4.303 4.480 0.008 0.000 0.260 160 M C 2.231 178.520 176.300 -0.019 0.000 1.068 160 M CA 1.865 57.165 55.300 -0.000 0.000 1.109 160 M CB -0.591 31.997 32.600 -0.021 0.000 1.342 160 M HN 0.201 nan 8.290 nan 0.000 0.405 161 T N -0.301 114.206 114.554 -0.078 0.000 2.684 161 T HA -0.196 4.159 4.350 0.008 0.000 0.267 161 T C 1.468 175.998 174.700 -0.283 0.000 1.036 161 T CA 1.608 63.573 62.100 -0.224 0.000 1.148 161 T CB -0.477 68.167 68.868 -0.374 0.000 0.863 161 T HN 0.371 nan 8.240 nan 0.000 0.436 162 Y N 0.366 120.662 120.300 -0.007 0.000 2.457 162 Y HA 0.237 4.791 4.550 0.007 0.000 0.292 162 Y C 2.088 178.019 175.900 0.052 0.000 1.125 162 Y CA -0.093 58.013 58.100 0.009 0.000 1.254 162 Y CB -0.530 37.925 38.460 -0.009 0.000 1.012 162 Y HN 0.188 nan 8.280 nan 0.000 0.555 163 I N 0.086 120.771 120.570 0.192 0.000 2.226 163 I HA -0.315 3.859 4.170 0.008 0.000 0.245 163 I C 2.202 178.428 176.117 0.183 0.000 1.100 163 I CA 1.528 62.967 61.300 0.233 0.000 1.374 163 I CB -0.275 37.892 38.000 0.278 0.000 1.057 163 I HN 0.121 nan 8.210 nan 0.000 0.413 164 K N 0.167 120.610 120.400 0.072 0.000 2.057 164 K HA -0.212 4.112 4.320 0.008 0.000 0.206 164 K C 2.107 178.725 176.600 0.030 0.000 1.050 164 K CA 1.258 57.557 56.287 0.020 0.000 0.935 164 K CB -0.120 32.362 32.500 -0.031 0.000 0.715 164 K HN 0.081 nan 8.250 nan 0.000 0.439 165 E N 1.291 121.499 120.200 0.013 0.000 2.077 165 E HA -0.171 4.184 4.350 0.008 0.000 0.193 165 E C 1.765 178.413 176.600 0.080 0.000 0.989 165 E CA 0.717 57.130 56.400 0.022 0.000 0.800 165 E CB -0.214 29.483 29.700 -0.006 0.000 0.746 165 E HN 0.091 nan 8.360 nan 0.000 0.452 166 L N -0.158 121.141 121.223 0.126 0.000 2.042 166 L HA -0.059 4.286 4.340 0.008 0.000 0.210 166 L C 2.101 179.073 176.870 0.170 0.000 1.076 166 L CA 2.328 57.252 54.840 0.140 0.000 0.749 166 L CB -1.034 41.111 42.059 0.143 0.000 0.893 166 L HN 0.224 nan 8.230 nan 0.000 0.432 167 G N -0.625 108.285 108.800 0.183 0.000 2.476 167 G HA2 -0.306 3.659 3.960 0.008 0.000 0.218 167 G HA3 -0.306 3.659 3.960 0.008 0.000 0.218 167 G C 1.651 176.601 174.900 0.084 0.000 1.164 167 G CA 1.057 46.233 45.100 0.126 0.000 0.768 167 G HN 0.463 nan 8.290 nan 0.000 0.560 168 K N 0.680 121.116 120.400 0.061 0.000 2.097 168 K HA 0.097 4.422 4.320 0.008 0.000 0.205 168 K C 2.955 179.590 176.600 0.059 0.000 1.050 168 K CA 0.869 57.184 56.287 0.047 0.000 0.938 168 K CB -0.241 32.277 32.500 0.029 0.000 0.718 168 K HN 0.270 nan 8.250 nan 0.000 0.442 169 A N 1.892 124.753 122.820 0.068 0.000 1.883 169 A HA -0.178 4.147 4.320 0.008 0.000 0.217 169 A C 2.168 179.802 177.584 0.084 0.000 1.186 169 A CA 1.416 53.496 52.037 0.071 0.000 0.624 169 A CB -0.691 18.349 19.000 0.066 0.000 0.822 169 A HN 0.186 nan 8.150 nan 0.000 0.444 170 I N -0.570 120.057 120.570 0.096 0.000 2.208 170 I HA -0.234 3.941 4.170 0.008 0.000 0.245 170 I C 2.343 178.509 176.117 0.082 0.000 1.097 170 I CA 1.163 62.522 61.300 0.098 0.000 1.363 170 I CB -0.322 37.755 38.000 0.129 0.000 1.051 170 I HN 0.170 nan 8.210 nan 0.000 0.413 171 V N 0.819 120.777 119.914 0.073 0.000 2.270 171 V HA -0.275 3.850 4.120 0.008 0.000 0.245 171 V C 2.400 178.529 176.094 0.058 0.000 1.043 171 V CA 1.810 64.146 62.300 0.060 0.000 1.014 171 V CB -0.652 31.200 31.823 0.049 0.000 0.645 171 V HN 0.375 nan 8.190 nan 0.000 0.447 172 K N -0.299 120.137 120.400 0.060 0.000 2.113 172 K HA -0.257 4.067 4.320 0.008 0.000 0.208 172 K C 2.370 179.012 176.600 0.069 0.000 1.047 172 K CA 1.752 58.076 56.287 0.062 0.000 0.928 172 K CB -0.249 32.292 32.500 0.067 0.000 0.716 172 K HN 0.340 nan 8.250 nan 0.000 0.446 173 R N 1.219 121.765 120.500 0.077 0.000 2.055 173 R HA -0.092 4.253 4.340 0.008 0.000 0.226 173 R C 1.456 177.797 176.300 0.068 0.000 1.135 173 R CA 1.497 57.646 56.100 0.083 0.000 0.959 173 R CB 0.155 30.513 30.300 0.097 0.000 0.854 173 R HN 0.154 nan 8.270 nan 0.000 0.431 174 E N -0.925 119.312 120.200 0.062 0.000 2.460 174 E HA 0.157 4.511 4.350 0.008 0.000 0.200 174 E C 0.226 176.854 176.600 0.046 0.000 1.011 174 E CA 0.264 56.695 56.400 0.052 0.000 0.912 174 E CB 0.937 30.666 29.700 0.048 0.000 0.953 174 E HN 0.552 nan 8.360 nan 0.000 0.494 175 G N 1.702 110.530 108.800 0.047 0.000 2.725 175 G HA2 -0.246 3.719 3.960 0.008 0.000 0.220 175 G HA3 -0.246 3.719 3.960 0.008 0.000 0.220 175 G C -0.421 174.505 174.900 0.044 0.000 1.357 175 G CA -0.411 44.714 45.100 0.042 0.000 0.866 175 G HN 0.202 nan 8.290 nan 0.000 0.548 176 N N 0.944 119.668 118.700 0.040 0.000 3.254 176 N HA 0.304 5.049 4.740 0.008 0.000 0.308 176 N C 0.398 175.937 175.510 0.048 0.000 1.281 176 N CA 0.792 53.867 53.050 0.042 0.000 1.212 176 N CB 0.830 39.338 38.487 0.034 0.000 1.478 176 N HN 0.730 nan 8.380 nan 0.000 0.548 177 S N 0.294 116.027 115.700 0.055 0.000 2.548 177 S HA 0.081 4.555 4.470 0.008 0.000 0.277 177 S C 1.368 176.023 174.600 0.091 0.000 1.315 177 S CA -0.639 57.599 58.200 0.064 0.000 1.050 177 S CB 0.543 63.776 63.200 0.056 0.000 0.918 177 S HN 0.476 nan 8.310 nan 0.000 0.497 178 S N 3.864 119.626 115.700 0.104 0.000 2.660 178 S HA 0.069 4.544 4.470 0.008 0.000 0.223 178 S C 0.705 175.476 174.600 0.286 0.000 0.963 178 S CA 0.061 58.351 58.200 0.151 0.000 0.932 178 S CB -0.104 63.159 63.200 0.105 0.000 0.775 178 S HN 0.729 nan 8.310 nan 0.000 0.531 179 Q N 1.016 120.941 119.800 0.208 0.000 2.220 179 Q HA 0.323 4.668 4.340 0.008 0.000 0.205 179 Q C 0.575 176.571 176.000 -0.006 0.000 0.865 179 Q CA -0.107 55.784 55.803 0.147 0.000 0.960 179 Q CB -0.507 28.250 28.738 0.031 0.000 1.097 179 Q HN 0.454 nan 8.270 nan 0.000 0.493 180 N N 0.831 119.596 118.700 0.108 0.000 2.348 180 N HA -0.152 4.593 4.740 0.008 0.000 0.185 180 N C 1.351 176.945 175.510 0.140 0.000 1.019 180 N CA 0.915 54.023 53.050 0.096 0.000 0.880 180 N CB -0.141 38.414 38.487 0.114 0.000 0.965 180 N HN 0.579 nan 8.380 nan 0.000 0.437 181 W N 1.414 122.760 121.300 0.077 0.000 2.402 181 W HA -0.050 4.615 4.660 0.008 0.000 0.286 181 W C 1.125 177.744 176.519 0.167 0.000 1.221 181 W CA 0.416 57.824 57.345 0.104 0.000 1.257 181 W CB -0.729 28.757 29.460 0.044 0.000 1.120 181 W HN 0.111 nan 8.180 nan 0.000 0.551 182 Q N 0.825 120.004 119.800 -1.035 0.000 2.079 182 Q HA -0.206 4.139 4.340 0.008 0.000 0.200 182 Q C 2.305 178.161 176.000 -0.240 0.000 0.974 182 Q CA 1.888 57.149 55.803 -0.903 0.000 0.840 182 Q CB -0.475 27.722 28.738 -0.901 0.000 0.898 182 Q HN 0.151 nan 8.270 nan 0.000 0.430 183 R N 0.825 121.246 120.500 -0.131 0.000 2.073 183 R HA -0.146 4.198 4.340 0.008 0.000 0.234 183 R C 1.885 178.209 176.300 0.041 0.000 1.134 183 R CA 1.290 57.375 56.100 -0.025 0.000 0.952 183 R CB -0.720 29.586 30.300 0.011 0.000 0.850 183 R HN 0.241 nan 8.270 nan 0.000 0.433 184 F N -0.116 119.830 119.950 -0.007 0.000 2.095 184 F HA -0.223 4.308 4.527 0.007 0.000 0.298 184 F C 1.950 177.759 175.800 0.015 0.000 1.104 184 F CA 1.877 59.882 58.000 0.008 0.000 1.232 184 F CB -0.718 38.319 39.000 0.062 0.000 0.987 184 F HN 0.169 nan 8.300 nan 0.000 0.475 185 Y N 1.288 121.654 120.300 0.111 0.000 2.114 185 Y HA -0.328 4.226 4.550 0.007 0.000 0.282 185 Y C 2.530 178.356 175.900 -0.124 0.000 1.165 185 Y CA 2.436 60.553 58.100 0.028 0.000 1.148 185 Y CB -0.786 37.687 38.460 0.021 0.000 0.972 185 Y HN 0.224 nan 8.280 nan 0.000 0.504 186 Q N -0.940 118.788 119.800 -0.119 0.000 2.124 186 Q HA -0.179 4.165 4.340 0.008 0.000 0.202 186 Q C 2.032 177.877 176.000 -0.258 0.000 0.977 186 Q CA 1.452 57.135 55.803 -0.199 0.000 0.850 186 Q CB -0.173 28.506 28.738 -0.098 0.000 0.901 186 Q HN 0.388 nan 8.270 nan 0.000 0.429 187 L N 0.024 121.084 121.223 -0.271 0.000 2.109 187 L HA -0.112 4.232 4.340 0.008 0.000 0.207 187 L C 2.569 179.195 176.870 -0.407 0.000 1.086 187 L CA 2.004 56.669 54.840 -0.292 0.000 0.760 187 L CB -1.191 40.712 42.059 -0.261 0.000 0.910 187 L HN 0.349 nan 8.230 nan 0.000 0.437 188 T N -3.665 110.520 114.554 -0.616 0.000 2.915 188 T HA -0.195 4.159 4.350 0.008 0.000 0.269 188 T C 1.963 176.509 174.700 -0.256 0.000 1.071 188 T CA 1.136 62.818 62.100 -0.696 0.000 1.132 188 T CB -0.106 68.076 68.868 -1.143 0.000 0.878 188 T HN 0.026 nan 8.240 nan 0.000 0.479 189 K N 0.484 120.728 120.400 -0.261 0.000 2.167 189 K HA 0.218 4.543 4.320 0.008 0.000 0.203 189 K C 1.985 178.501 176.600 -0.141 0.000 1.052 189 K CA 0.403 56.572 56.287 -0.196 0.000 0.956 189 K CB -0.511 31.722 32.500 -0.445 0.000 0.735 189 K HN 0.286 nan 8.250 nan 0.000 0.451 190 L N 0.693 121.811 121.223 -0.175 0.000 2.056 190 L HA -0.062 4.283 4.340 0.008 0.000 0.207 190 L C 1.644 178.442 176.870 -0.120 0.000 1.078 190 L CA 1.595 56.350 54.840 -0.142 0.000 0.749 190 L CB -0.435 41.531 42.059 -0.155 0.000 0.901 190 L HN 0.203 nan 8.230 nan 0.000 0.433 191 L N -0.517 120.624 121.223 -0.136 0.000 1.989 191 L HA -0.255 4.090 4.340 0.008 0.000 0.211 191 L C 2.331 179.138 176.870 -0.105 0.000 1.071 191 L CA 1.611 56.367 54.840 -0.140 0.000 0.749 191 L CB -0.961 41.060 42.059 -0.063 0.000 0.890 191 L HN 0.255 nan 8.230 nan 0.000 0.431 192 D N -0.248 120.172 120.400 0.033 0.000 2.133 192 D HA -0.208 4.436 4.640 0.008 0.000 0.192 192 D C 2.363 178.687 176.300 0.040 0.000 1.001 192 D CA 1.859 55.919 54.000 0.099 0.000 0.844 192 D CB -0.246 40.651 40.800 0.161 0.000 0.944 192 D HN 0.381 nan 8.370 nan 0.000 0.447 193 S N -0.640 115.051 115.700 -0.015 0.000 2.481 193 S HA -0.066 4.408 4.470 0.008 0.000 0.231 193 S C 1.876 176.452 174.600 -0.040 0.000 0.996 193 S CA 0.340 58.531 58.200 -0.014 0.000 0.942 193 S CB -0.157 63.022 63.200 -0.036 0.000 0.768 193 S HN 0.053 nan 8.310 nan 0.000 0.520 194 M N 1.693 121.223 119.600 -0.116 0.000 2.202 194 M HA -0.072 4.412 4.480 0.008 0.000 0.262 194 M C 1.960 178.175 176.300 -0.141 0.000 1.063 194 M CA 1.397 56.607 55.300 -0.150 0.000 1.097 194 M CB -1.448 31.004 32.600 -0.246 0.000 1.382 194 M HN 0.480 nan 8.290 nan 0.000 0.413 195 H N -0.427 118.642 119.070 -0.000 0.000 2.321 195 H HA -0.114 4.447 4.556 0.008 0.000 0.300 195 H C 2.111 177.448 175.328 0.015 0.000 1.087 195 H CA 1.395 57.453 56.048 0.017 0.000 1.319 195 H CB -0.304 29.475 29.762 0.028 0.000 1.379 195 H HN 0.421 nan 8.280 nan 0.000 0.501 196 E N 1.051 121.330 120.200 0.131 0.000 2.028 196 E HA -0.119 4.235 4.350 0.008 0.000 0.191 196 E C 2.307 178.929 176.600 0.037 0.000 0.988 196 E CA 0.630 57.075 56.400 0.074 0.000 0.799 196 E CB -0.016 29.717 29.700 0.054 0.000 0.755 196 E HN 0.375 nan 8.360 nan 0.000 0.447 197 M N 0.245 119.855 119.600 0.017 0.000 2.202 197 M HA -0.163 4.322 4.480 0.008 0.000 0.262 197 M C 2.319 178.617 176.300 -0.003 0.000 1.063 197 M CA 1.035 56.337 55.300 0.002 0.000 1.097 197 M CB -0.123 32.473 32.600 -0.006 0.000 1.382 197 M HN 0.009 nan 8.290 nan 0.000 0.413 198 V N -0.313 119.595 119.914 -0.010 0.000 2.649 198 V HA -0.040 4.085 4.120 0.008 0.000 0.248 198 V C 2.585 178.644 176.094 -0.058 0.000 1.054 198 V CA 1.695 63.967 62.300 -0.047 0.000 1.073 198 V CB -1.201 30.579 31.823 -0.073 0.000 0.699 198 V HN 0.576 nan 8.190 nan 0.000 0.463 199 G N 0.805 109.601 108.800 -0.006 0.000 2.505 199 G HA2 -0.260 3.705 3.960 0.008 0.000 0.220 199 G HA3 -0.260 3.705 3.960 0.008 0.000 0.220 199 G C 1.634 176.507 174.900 -0.044 0.000 1.145 199 G CA 1.193 46.289 45.100 -0.005 0.000 0.761 199 G HN 0.574 nan 8.290 nan 0.000 0.571 200 G N 0.749 109.535 108.800 -0.024 0.000 2.418 200 G HA2 -0.136 3.829 3.960 0.008 0.000 0.217 200 G HA3 -0.136 3.829 3.960 0.008 0.000 0.217 200 G C 1.811 176.745 174.900 0.058 0.000 1.158 200 G CA 0.844 45.929 45.100 -0.024 0.000 0.771 200 G HN 0.450 nan 8.290 nan 0.000 0.545 201 L N -0.383 120.877 121.223 0.062 0.000 2.093 201 L HA 0.022 4.366 4.340 0.008 0.000 0.208 201 L C 2.671 179.505 176.870 -0.060 0.000 1.085 201 L CA 0.083 54.974 54.840 0.085 0.000 0.755 201 L CB -0.429 41.612 42.059 -0.029 0.000 0.904 201 L HN 0.099 nan 8.230 nan 0.000 0.435 202 L N -0.070 121.000 121.223 -0.255 0.000 2.131 202 L HA -0.196 4.149 4.340 0.008 0.000 0.210 202 L C 2.574 179.111 176.870 -0.555 0.000 1.092 202 L CA 1.614 56.092 54.840 -0.603 0.000 0.759 202 L CB -1.019 40.628 42.059 -0.686 0.000 0.903 202 L HN 0.361 nan 8.230 nan 0.000 0.435 203 Q N -1.547 118.125 119.800 -0.212 0.000 2.046 203 Q HA -0.206 4.138 4.340 0.008 0.000 0.200 203 Q C 2.337 178.353 176.000 0.026 0.000 0.975 203 Q CA 1.474 57.230 55.803 -0.078 0.000 0.836 203 Q CB -0.102 28.547 28.738 -0.148 0.000 0.896 203 Q HN 0.333 nan 8.270 nan 0.000 0.428 204 F N 0.318 120.288 119.950 0.035 0.000 2.065 204 F HA -0.322 4.209 4.527 0.008 0.000 0.298 204 F C 2.837 178.785 175.800 0.246 0.000 1.112 204 F CA 1.409 59.489 58.000 0.134 0.000 1.212 204 F CB -1.165 37.859 39.000 0.039 0.000 0.975 204 F HN 0.315 nan 8.300 nan 0.000 0.476 205 C N -0.057 119.435 119.300 0.319 0.000 2.413 205 C HA -0.234 4.230 4.460 0.008 0.000 0.276 205 C C 2.917 178.130 174.990 0.373 0.000 1.236 205 C CA 0.802 60.010 59.018 0.316 0.000 1.735 205 C CB -1.488 26.308 27.740 0.094 0.000 2.031 205 C HN 0.365 nan 8.230 nan 0.000 0.474 206 F N -0.008 120.077 119.950 0.224 0.000 2.134 206 F HA -0.002 4.530 4.527 0.008 0.000 0.299 206 F C 2.280 178.232 175.800 0.254 0.000 1.097 206 F CA 1.601 59.702 58.000 0.168 0.000 1.264 206 F CB -1.876 37.172 39.000 0.080 0.000 1.001 206 F HN 0.383 nan 8.300 nan 0.000 0.479 207 Y N 1.502 122.019 120.300 0.361 0.000 2.070 207 Y HA -0.319 4.236 4.550 0.008 0.000 0.280 207 Y C 2.844 178.924 175.900 0.301 0.000 1.148 207 Y CA 2.770 61.038 58.100 0.279 0.000 1.125 207 Y CB -0.821 37.782 38.460 0.237 0.000 0.975 207 Y HN 0.143 nan 8.280 nan 0.000 0.492 208 T N -2.050 112.837 114.554 0.555 0.000 2.962 208 T HA -0.226 4.128 4.350 0.008 0.000 0.270 208 T C 1.679 176.657 174.700 0.463 0.000 1.088 208 T CA 1.212 63.596 62.100 0.473 0.000 1.127 208 T CB -1.004 68.218 68.868 0.589 0.000 0.883 208 T HN 0.425 nan 8.240 nan 0.000 0.493 209 F N 0.959 121.050 119.950 0.235 0.000 2.367 209 F HA 0.291 4.823 4.527 0.008 0.000 0.298 209 F C 2.017 177.772 175.800 -0.075 0.000 1.094 209 F CA 0.261 58.194 58.000 -0.111 0.000 1.409 209 F CB 0.038 38.758 39.000 -0.466 0.000 1.064 209 F HN 0.023 nan 8.300 nan 0.000 0.528 210 V N -0.205 119.695 119.914 -0.023 0.000 2.672 210 V HA -0.031 4.094 4.120 0.008 0.000 0.242 210 V C 0.962 176.942 176.094 -0.191 0.000 1.059 210 V CA 0.746 62.967 62.300 -0.133 0.000 1.081 210 V CB -0.394 31.430 31.823 0.003 0.000 0.752 210 V HN 0.244 nan 8.190 nan 0.000 0.472 211 N N 2.063 120.614 118.700 -0.248 0.000 2.968 211 N HA 0.013 4.758 4.740 0.008 0.000 0.271 211 N C 1.036 176.440 175.510 -0.178 0.000 1.174 211 N CA -0.148 52.730 53.050 -0.286 0.000 1.096 211 N CB 0.258 38.404 38.487 -0.567 0.000 1.403 211 N HN 0.551 nan 8.380 nan 0.000 0.522 212 K N 0.321 120.638 120.400 -0.138 0.000 2.589 212 K HA -0.045 4.279 4.320 0.008 0.000 0.192 212 K C 1.292 177.856 176.600 -0.060 0.000 1.029 212 K CA 0.372 56.605 56.287 -0.090 0.000 1.031 212 K CB 0.013 32.445 32.500 -0.115 0.000 0.821 212 K HN 0.273 nan 8.250 nan 0.000 0.502 213 S N 0.509 116.168 115.700 -0.069 0.000 2.515 213 S HA -0.028 4.446 4.470 0.008 0.000 0.231 213 S C 1.625 176.203 174.600 -0.037 0.000 0.987 213 S CA 0.132 58.303 58.200 -0.048 0.000 0.936 213 S CB -0.204 62.968 63.200 -0.047 0.000 0.766 213 S HN 0.255 nan 8.310 nan 0.000 0.528 214 L N 1.487 122.688 121.223 -0.037 0.000 2.554 214 L HA 0.289 4.634 4.340 0.008 0.000 0.226 214 L C 1.073 177.939 176.870 -0.006 0.000 1.137 214 L CA 0.591 55.415 54.840 -0.028 0.000 0.863 214 L CB -0.605 41.438 42.059 -0.027 0.000 0.985 214 L HN 0.315 nan 8.230 nan 0.000 0.451 215 S N -1.587 114.113 115.700 0.000 0.000 3.561 215 S HA -0.137 4.337 4.470 0.008 0.000 0.318 215 S C 0.384 174.999 174.600 0.024 0.000 1.181 215 S CA 0.316 58.521 58.200 0.008 0.000 0.916 215 S CB -2.035 61.165 63.200 -0.000 0.000 0.966 215 S HN 0.088 nan 8.310 nan 0.000 0.550 216 V N 1.999 121.946 119.914 0.055 0.000 2.488 216 V HA 0.162 4.286 4.120 0.008 0.000 0.277 216 V C 0.862 176.987 176.094 0.053 0.000 1.046 216 V CA 0.025 62.348 62.300 0.037 0.000 0.986 216 V CB 1.051 32.920 31.823 0.076 0.000 0.989 216 V HN 0.375 nan 8.190 nan 0.000 0.475 217 E N 4.170 124.348 120.200 -0.036 0.000 2.301 217 E HA 0.476 4.831 4.350 0.008 0.000 0.275 217 E C -1.292 175.247 176.600 -0.103 0.000 1.030 217 E CA -0.201 56.209 56.400 0.017 0.000 0.852 217 E CB 1.318 31.022 29.700 0.007 0.000 1.060 217 E HN 0.495 nan 8.360 nan 0.000 0.401 218 F N 2.427 122.439 119.950 0.105 0.000 2.540 218 F HA 0.325 4.856 4.527 0.008 0.000 0.317 218 F C -1.864 173.990 175.800 0.091 0.000 1.104 218 F CA -2.096 55.985 58.000 0.135 0.000 0.913 218 F CB 1.537 40.703 39.000 0.275 0.000 1.170 218 F HN 0.306 nan 8.300 nan 0.000 0.450 219 P HA 0.130 nan 4.420 nan 0.000 0.276 219 P C 0.326 177.706 177.300 0.133 0.000 1.252 219 P CA -0.241 62.938 63.100 0.131 0.000 0.802 219 P CB 1.222 32.965 31.700 0.072 0.000 1.035 220 E N 0.980 121.232 120.200 0.087 0.000 2.097 220 E HA -0.253 4.102 4.350 0.008 0.000 0.196 220 E C 1.858 178.471 176.600 0.022 0.000 1.000 220 E CA 1.625 58.062 56.400 0.063 0.000 0.804 220 E CB -0.482 29.245 29.700 0.045 0.000 0.740 220 E HN 0.309 nan 8.360 nan 0.000 0.454 221 M N -0.299 119.302 119.600 0.001 0.000 2.080 221 M HA -0.120 4.365 4.480 0.008 0.000 0.260 221 M C 1.633 177.852 176.300 -0.135 0.000 1.068 221 M CA 1.437 56.707 55.300 -0.050 0.000 1.109 221 M CB -0.298 32.278 32.600 -0.041 0.000 1.342 221 M HN 0.284 nan 8.290 nan 0.000 0.405 222 L N -0.094 121.056 121.223 -0.122 0.000 2.095 222 L HA 0.107 4.452 4.340 0.008 0.000 0.204 222 L C 2.563 179.286 176.870 -0.246 0.000 1.080 222 L CA 1.860 56.553 54.840 -0.245 0.000 0.759 222 L CB -1.640 40.402 42.059 -0.028 0.000 0.914 222 L HN 0.404 nan 8.230 nan 0.000 0.439 223 A N -0.786 121.999 122.820 -0.059 0.000 1.892 223 A HA -0.299 4.026 4.320 0.008 0.000 0.218 223 A C 2.330 179.838 177.584 -0.127 0.000 1.188 223 A CA 2.057 54.066 52.037 -0.047 0.000 0.631 223 A CB -0.645 18.489 19.000 0.223 0.000 0.822 223 A HN 0.500 nan 8.150 nan 0.000 0.447 224 E N -0.326 119.825 120.200 -0.081 0.000 2.038 224 E HA -0.196 4.158 4.350 0.008 0.000 0.195 224 E C 1.919 178.450 176.600 -0.114 0.000 1.000 224 E CA 1.533 57.893 56.400 -0.067 0.000 0.803 224 E CB -0.245 29.428 29.700 -0.044 0.000 0.750 224 E HN 0.679 nan 8.360 nan 0.000 0.448 225 I N 0.719 121.176 120.570 -0.188 0.000 2.142 225 I HA -0.294 3.881 4.170 0.008 0.000 0.240 225 I C 2.423 178.446 176.117 -0.157 0.000 1.078 225 I CA 1.065 62.251 61.300 -0.189 0.000 1.343 225 I CB -0.268 37.488 38.000 -0.406 0.000 1.046 225 I HN 0.195 nan 8.210 nan 0.000 0.405 226 I N 0.615 121.000 120.570 -0.307 0.000 2.179 226 I HA -0.290 3.885 4.170 0.008 0.000 0.242 226 I C 2.747 178.657 176.117 -0.346 0.000 1.088 226 I CA 1.817 62.928 61.300 -0.315 0.000 1.357 226 I CB -0.531 36.997 38.000 -0.787 0.000 1.051 226 I HN 0.314 nan 8.210 nan 0.000 0.409 227 S N 0.381 115.857 115.700 -0.374 0.000 2.447 227 S HA -0.166 4.309 4.470 0.008 0.000 0.233 227 S C 1.833 176.392 174.600 -0.069 0.000 1.006 227 S CA 1.110 59.237 58.200 -0.121 0.000 0.957 227 S CB -0.552 62.688 63.200 0.066 0.000 0.773 227 S HN 0.475 nan 8.310 nan 0.000 0.507 228 N N 0.567 119.229 118.700 -0.063 0.000 2.333 228 N HA -0.009 4.736 4.740 0.008 0.000 0.178 228 N C 1.525 177.038 175.510 0.005 0.000 1.018 228 N CA 0.778 53.822 53.050 -0.010 0.000 0.882 228 N CB -0.047 38.451 38.487 0.018 0.000 0.984 228 N HN 0.396 nan 8.380 nan 0.000 0.434 229 Q N 0.619 120.418 119.800 -0.002 0.000 2.339 229 Q HA 0.062 4.406 4.340 0.008 0.000 0.205 229 Q C 2.068 178.025 176.000 -0.071 0.000 0.925 229 Q CA -0.040 55.799 55.803 0.059 0.000 0.898 229 Q CB -0.276 28.569 28.738 0.178 0.000 1.013 229 Q HN 0.282 nan 8.270 nan 0.000 0.504 230 L N 2.107 123.122 121.223 -0.348 0.000 1.978 230 L HA -0.187 4.158 4.340 0.008 0.000 0.218 230 L C -0.764 175.928 176.870 -0.297 0.000 1.075 230 L CA 2.289 56.744 54.840 -0.641 0.000 0.767 230 L CB -1.111 40.658 42.059 -0.482 0.000 0.890 230 L HN 0.178 nan 8.230 nan 0.000 0.434 231 P HA -0.139 nan 4.420 nan 0.000 0.222 231 P C 1.229 178.504 177.300 -0.041 0.000 1.153 231 P CA 1.426 64.480 63.100 -0.077 0.000 0.798 231 P CB 0.009 31.681 31.700 -0.047 0.000 0.796 232 K N -0.921 119.467 120.400 -0.021 0.000 2.025 232 K HA -0.065 4.260 4.320 0.008 0.000 0.207 232 K C 2.030 178.591 176.600 -0.064 0.000 1.049 232 K CA 1.266 57.530 56.287 -0.037 0.000 0.933 232 K CB -0.511 31.952 32.500 -0.061 0.000 0.714 232 K HN 0.040 nan 8.250 nan 0.000 0.438 233 F N 1.627 121.483 119.950 -0.157 0.000 2.259 233 F HA -0.109 4.422 4.527 0.007 0.000 0.298 233 F C 2.125 177.887 175.800 -0.064 0.000 1.088 233 F CA 1.110 59.057 58.000 -0.087 0.000 1.358 233 F CB 0.093 39.095 39.000 0.004 0.000 1.040 233 F HN -0.137 nan 8.300 nan 0.000 0.505 234 K N -0.020 120.419 120.400 0.065 0.000 2.103 234 K HA 0.083 4.408 4.320 0.008 0.000 0.204 234 K C 1.964 178.567 176.600 0.004 0.000 1.052 234 K CA 1.059 57.358 56.287 0.020 0.000 0.945 234 K CB -0.829 31.651 32.500 -0.033 0.000 0.722 234 K HN 0.172 nan 8.250 nan 0.000 0.443 235 A N 0.824 123.636 122.820 -0.014 0.000 2.258 235 A HA 0.192 4.516 4.320 0.008 0.000 0.206 235 A C 1.254 178.821 177.584 -0.029 0.000 1.222 235 A CA 0.814 52.839 52.037 -0.020 0.000 0.822 235 A CB -0.839 18.147 19.000 -0.024 0.000 0.804 235 A HN 0.383 nan 8.150 nan 0.000 0.483 236 G N -0.517 108.264 108.800 -0.031 0.000 2.296 236 G HA2 -0.315 3.649 3.960 0.008 0.000 0.282 236 G HA3 -0.315 3.649 3.960 0.008 0.000 0.282 236 G C 0.906 175.753 174.900 -0.087 0.000 1.014 236 G CA 0.949 46.018 45.100 -0.051 0.000 0.812 236 G HN 0.983 nan 8.290 nan 0.000 0.508 237 S N -1.276 114.358 115.700 -0.110 0.000 2.593 237 S HA 0.365 4.839 4.470 0.008 0.000 0.217 237 S C 1.180 175.706 174.600 -0.124 0.000 0.966 237 S CA 0.714 58.858 58.200 -0.094 0.000 0.914 237 S CB -0.135 63.031 63.200 -0.056 0.000 0.776 237 S HN 1.601 nan 8.310 nan 0.000 0.523 238 V N 0.526 120.286 119.914 -0.256 0.000 2.539 238 V HA 0.615 4.740 4.120 0.008 0.000 0.292 238 V C -0.504 175.483 176.094 -0.179 0.000 1.045 238 V CA -0.883 61.260 62.300 -0.262 0.000 0.945 238 V CB 1.474 32.842 31.823 -0.759 0.000 0.993 238 V HN 0.213 nan 8.190 nan 0.000 0.464 239 K N 6.518 126.861 120.400 -0.095 0.000 2.367 239 K HA 0.559 4.884 4.320 0.008 0.000 0.263 239 K C -2.750 173.776 176.600 -0.123 0.000 1.000 239 K CA -2.206 54.018 56.287 -0.106 0.000 0.891 239 K CB 1.913 34.366 32.500 -0.079 0.000 1.117 239 K HN 0.653 nan 8.250 nan 0.000 0.443 240 P HA 0.091 nan 4.420 nan 0.000 0.276 240 P C -0.631 176.526 177.300 -0.237 0.000 1.243 240 P CA -0.185 62.646 63.100 -0.448 0.000 0.768 240 P CB 0.700 31.807 31.700 -0.988 0.000 0.856 241 L N 4.541 125.729 121.223 -0.058 0.000 2.313 241 L HA 0.308 4.652 4.340 0.008 0.000 0.282 241 L C 0.490 177.336 176.870 -0.039 0.000 1.092 241 L CA -0.329 54.478 54.840 -0.055 0.000 0.831 241 L CB -0.032 41.995 42.059 -0.053 0.000 1.159 241 L HN 0.217 nan 8.230 nan 0.000 0.442 242 L N 2.959 124.124 121.223 -0.097 0.000 2.341 242 L HA 0.338 4.682 4.340 0.008 0.000 0.278 242 L C 0.349 177.127 176.870 -0.152 0.000 1.005 242 L CA -0.460 54.355 54.840 -0.042 0.000 0.818 242 L CB 1.782 43.862 42.059 0.035 0.000 1.259 242 L HN 0.427 nan 8.230 nan 0.000 0.418 243 F N 0.484 120.358 119.950 -0.126 0.000 2.259 243 F HA -0.011 4.521 4.527 0.009 0.000 0.298 243 F C 1.095 176.601 175.800 -0.490 0.000 1.088 243 F CA 0.775 58.573 58.000 -0.337 0.000 1.358 243 F CB 0.068 38.752 39.000 -0.527 0.000 1.040 243 F HN 0.403 nan 8.300 nan 0.000 0.505 244 H N 0.025 119.217 119.070 0.203 0.000 2.589 244 H HA 0.282 4.843 4.556 0.007 0.000 0.351 244 H C -0.423 174.965 175.328 0.101 0.000 1.074 244 H CA -0.951 55.188 56.048 0.150 0.000 1.203 244 H CB 1.091 30.929 29.762 0.127 0.000 1.558 244 H HN -0.125 nan 8.280 nan 0.000 0.522 245 Q N 2.540 122.454 119.800 0.190 0.000 2.289 245 Q HA 0.141 4.486 4.340 0.008 0.000 0.273 245 Q C 0.564 176.638 176.000 0.123 0.000 1.029 245 Q CA 0.107 55.982 55.803 0.121 0.000 0.896 245 Q CB 1.049 29.841 28.738 0.090 0.000 1.182 245 Q HN 0.473 nan 8.270 nan 0.000 0.385 246 K N 0.000 120.456 120.400 0.093 0.000 2.780 246 K HA 0.000 4.325 4.320 0.008 0.000 0.191 246 K CA 0.000 56.336 56.287 0.081 0.000 0.838 246 K CB 0.000 32.541 32.500 0.068 0.000 1.064 246 K HN 0.000 nan 8.250 nan 0.000 0.543