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 3dq1_1_A DATA FIRST_RESID -2 DATA SEQUENCE DPMVSKGEEL FTGVVPILVE LDGDVNGHKF SVSGEGEGDA TYGKLTLKFI DATA SEQUENCE CTTGKLPVPW PTLVTTFXXX LMCFARYPDH MKQHDFFKSA MPEGYVQERT DATA SEQUENCE IFFKDDGNYK TRAEVKFEGD TLVNRIELKG IDFKEDGNIL GHKLEYNYNS DATA SEQUENCE HNVYIMADKQ KNGIKVNFKI RHNIEDGSVQ LADHYQQNTP IGDGPVLLPD DATA SEQUENCE NHYLSYQSAL SKDPNEKRDH MVLLEFVTAA GIT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.282 176.300 -0.030 0.000 2.045 -2 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 -2 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 -1 P HA -0.120 nan 4.420 nan 0.000 0.216 -1 P C 1.741 179.024 177.300 -0.028 0.000 1.153 -1 P CA 1.045 64.130 63.100 -0.024 0.000 0.848 -1 P CB 0.121 31.809 31.700 -0.021 0.000 0.787 0 M N -0.333 119.248 119.600 -0.032 0.000 2.084 0 M HA -0.131 4.347 4.480 -0.003 0.000 0.259 0 M C 1.825 178.098 176.300 -0.045 0.000 1.072 0 M CA 2.121 57.398 55.300 -0.037 0.000 1.107 0 M CB -1.552 31.025 32.600 -0.039 0.000 1.299 0 M HN -0.280 nan 8.290 nan 0.000 0.413 1 V N 0.343 120.224 119.914 -0.055 0.000 2.688 1 V HA -0.214 3.904 4.120 -0.003 0.000 0.256 1 V C 2.655 178.722 176.094 -0.046 0.000 1.084 1 V CA 1.968 64.228 62.300 -0.067 0.000 1.103 1 V CB -0.998 30.777 31.823 -0.080 0.000 0.688 1 V HN 0.822 nan 8.190 nan 0.000 0.480 2 S N -0.879 114.801 115.700 -0.033 0.000 2.395 2 S HA -0.149 4.319 4.470 -0.003 0.000 0.225 2 S C 2.175 176.766 174.600 -0.015 0.000 1.027 2 S CA 1.197 59.384 58.200 -0.021 0.000 0.965 2 S CB -0.203 62.985 63.200 -0.021 0.000 0.812 2 S HN 0.530 nan 8.310 nan 0.000 0.482 3 K N 0.806 121.192 120.400 -0.022 0.000 2.000 3 K HA -0.139 4.179 4.320 -0.003 0.000 0.218 3 K C 2.077 178.672 176.600 -0.008 0.000 1.053 3 K CA 1.980 58.252 56.287 -0.025 0.000 0.946 3 K CB -1.252 31.231 32.500 -0.029 0.000 0.723 3 K HN 0.454 nan 8.250 nan 0.000 0.446 4 G N 0.983 109.794 108.800 0.019 0.000 2.402 4 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.216 4 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.216 4 G C 1.486 176.506 174.900 0.200 0.000 1.162 4 G CA 0.857 46.021 45.100 0.107 0.000 0.777 4 G HN 0.591 nan 8.290 nan 0.000 0.539 5 E N 0.591 120.850 120.200 0.099 0.000 2.049 5 E HA -0.217 4.131 4.350 -0.003 0.000 0.198 5 E C 2.271 178.955 176.600 0.139 0.000 1.007 5 E CA 1.385 57.856 56.400 0.118 0.000 0.809 5 E CB -0.225 29.495 29.700 0.034 0.000 0.749 5 E HN 0.571 nan 8.360 nan 0.000 0.450 6 E N 0.141 120.372 120.200 0.051 0.000 2.187 6 E HA -0.215 4.133 4.350 -0.003 0.000 0.199 6 E C 2.216 178.786 176.600 -0.051 0.000 1.004 6 E CA 0.989 57.389 56.400 -0.001 0.000 0.813 6 E CB -0.153 29.524 29.700 -0.037 0.000 0.736 6 E HN 0.398 nan 8.360 nan 0.000 0.468 7 L N -0.616 120.547 121.223 -0.100 0.000 2.362 7 L HA -0.100 4.238 4.340 -0.003 0.000 0.219 7 L C 1.289 177.871 176.870 -0.481 0.000 1.134 7 L CA 0.691 55.297 54.840 -0.390 0.000 0.807 7 L CB -0.017 41.696 42.059 -0.577 0.000 0.927 7 L HN 0.092 nan 8.230 nan 0.000 0.447 8 F N -1.702 118.276 119.950 0.046 0.000 2.661 8 F HA 0.051 4.577 4.527 -0.002 0.000 0.306 8 F C 2.235 178.092 175.800 0.096 0.000 1.094 8 F CA 0.194 58.255 58.000 0.103 0.000 1.254 8 F CB -0.232 38.798 39.000 0.050 0.000 1.040 8 F HN -0.014 nan 8.300 nan 0.000 0.562 9 T N -2.566 112.079 114.554 0.152 0.000 2.995 9 T HA 0.181 4.529 4.350 -0.003 0.000 0.269 9 T C 1.282 176.052 174.700 0.116 0.000 1.091 9 T CA 0.868 63.034 62.100 0.109 0.000 1.128 9 T CB -0.297 68.606 68.868 0.058 0.000 0.891 9 T HN 0.194 nan 8.240 nan 0.000 0.492 10 G N 0.411 109.284 108.800 0.121 0.000 3.107 10 G HA2 0.570 4.529 3.960 -0.003 0.000 0.232 10 G HA3 0.570 4.529 3.960 -0.003 0.000 0.232 10 G C -1.124 173.877 174.900 0.168 0.000 1.339 10 G CA -0.762 44.413 45.100 0.126 0.000 1.033 10 G HN 0.222 nan 8.290 nan 0.000 0.567 11 V N 0.177 120.170 119.914 0.131 0.000 2.461 11 V HA 0.399 4.517 4.120 -0.003 0.000 0.275 11 V C -0.170 175.993 176.094 0.114 0.000 1.047 11 V CA -0.338 62.032 62.300 0.117 0.000 0.955 11 V CB 1.132 32.993 31.823 0.063 0.000 0.988 11 V HN 0.357 nan 8.190 nan 0.000 0.471 12 V N 7.941 127.947 119.914 0.155 0.000 2.409 12 V HA 0.395 4.514 4.120 -0.003 0.000 0.291 12 V C -2.245 173.910 176.094 0.101 0.000 1.020 12 V CA -1.971 60.450 62.300 0.202 0.000 0.848 12 V CB 2.057 34.138 31.823 0.430 0.000 0.990 12 V HN 0.735 nan 8.190 nan 0.000 0.430 13 P HA 0.329 nan 4.420 nan 0.000 0.271 13 P C -0.777 176.537 177.300 0.023 0.000 1.218 13 P CA 0.134 63.244 63.100 0.016 0.000 0.780 13 P CB 0.786 32.499 31.700 0.021 0.000 0.901 14 I N 2.514 123.061 120.570 -0.038 0.000 2.465 14 I HA 0.369 4.537 4.170 -0.003 0.000 0.291 14 I C -0.355 175.740 176.117 -0.037 0.000 1.014 14 I CA -1.021 60.264 61.300 -0.025 0.000 1.093 14 I CB 1.941 39.894 38.000 -0.078 0.000 1.267 14 I HN 0.142 nan 8.210 nan 0.000 0.431 15 L N 8.005 129.225 121.223 -0.005 0.000 2.341 15 L HA 0.706 5.044 4.340 -0.003 0.000 0.278 15 L C -1.093 175.803 176.870 0.043 0.000 1.005 15 L CA -0.396 54.444 54.840 -0.001 0.000 0.818 15 L CB 1.786 43.847 42.059 0.003 0.000 1.259 15 L HN 0.323 nan 8.230 nan 0.000 0.418 16 V N 4.198 124.153 119.914 0.068 0.000 2.604 16 V HA 0.645 4.763 4.120 -0.003 0.000 0.305 16 V C -0.770 175.408 176.094 0.139 0.000 1.043 16 V CA -0.650 61.742 62.300 0.154 0.000 0.888 16 V CB 1.813 33.824 31.823 0.313 0.000 0.995 16 V HN 0.715 nan 8.190 nan 0.000 0.429 17 E N 4.487 124.771 120.200 0.141 0.000 2.241 17 E HA 0.523 4.871 4.350 -0.003 0.000 0.263 17 E C -1.242 175.442 176.600 0.140 0.000 0.882 17 E CA -0.452 56.019 56.400 0.119 0.000 0.769 17 E CB 3.168 32.910 29.700 0.069 0.000 1.185 17 E HN 0.623 nan 8.360 nan 0.000 0.415 18 L N 2.192 123.514 121.223 0.166 0.000 2.365 18 L HA 0.539 4.877 4.340 -0.003 0.000 0.273 18 L C -1.180 175.667 176.870 -0.039 0.000 1.000 18 L CA -0.601 54.307 54.840 0.114 0.000 0.819 18 L CB 1.604 43.822 42.059 0.266 0.000 1.284 18 L HN 0.208 nan 8.230 nan 0.000 0.418 19 D N 3.417 123.736 120.400 -0.136 0.000 2.408 19 D HA 0.636 5.274 4.640 -0.003 0.000 0.243 19 D C -0.468 175.583 176.300 -0.415 0.000 1.075 19 D CA 0.038 53.890 54.000 -0.247 0.000 0.832 19 D CB 2.152 42.868 40.800 -0.139 0.000 1.162 19 D HN 0.748 nan 8.370 nan 0.000 0.515 20 G N 1.070 109.387 108.800 -0.805 0.000 2.519 20 G HA2 0.510 4.468 3.960 -0.003 0.000 0.307 20 G HA3 0.510 4.468 3.960 -0.003 0.000 0.307 20 G C -1.370 173.129 174.900 -0.668 0.000 1.266 20 G CA -0.479 43.983 45.100 -1.063 0.000 0.970 20 G HN 0.280 nan 8.290 nan 0.000 0.481 21 D N 0.613 120.866 120.400 -0.245 0.000 2.855 21 D HA 0.411 5.049 4.640 -0.003 0.000 0.241 21 D C -1.293 175.066 176.300 0.099 0.000 1.277 21 D CA -0.240 53.758 54.000 -0.003 0.000 0.918 21 D CB 2.364 43.144 40.800 -0.033 0.000 1.462 21 D HN 0.154 nan 8.370 nan 0.000 0.559 22 V N 4.527 124.552 119.914 0.185 0.000 2.376 22 V HA 0.262 4.380 4.120 -0.003 0.000 0.287 22 V C 0.248 176.442 176.094 0.167 0.000 1.015 22 V CA -0.750 61.611 62.300 0.101 0.000 0.834 22 V CB 1.102 32.846 31.823 -0.131 0.000 1.001 22 V HN 0.701 nan 8.190 nan 0.000 0.428 23 N N 4.049 122.856 118.700 0.179 0.000 2.721 23 N HA -0.219 4.519 4.740 -0.003 0.000 0.249 23 N C 1.201 176.698 175.510 -0.023 0.000 1.072 23 N CA 1.804 54.940 53.050 0.143 0.000 0.710 23 N CB -0.984 37.641 38.487 0.230 0.000 0.993 23 N HN 1.455 nan 8.380 nan 0.000 0.547 24 G N -1.681 107.103 108.800 -0.026 0.000 2.179 24 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.260 24 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.260 24 G C -0.245 174.538 174.900 -0.194 0.000 0.977 24 G CA 0.394 45.428 45.100 -0.109 0.000 0.641 24 G HN 0.693 nan 8.290 nan 0.000 0.533 25 H N 0.978 120.071 119.070 0.039 0.000 3.157 25 H HA 0.284 4.838 4.556 -0.003 0.000 0.260 25 H C 0.730 176.149 175.328 0.153 0.000 1.232 25 H CA 0.369 56.451 56.048 0.056 0.000 1.488 25 H CB 0.584 30.344 29.762 -0.003 0.000 1.548 25 H HN 0.334 nan 8.280 nan 0.000 0.487 26 K N 4.122 124.632 120.400 0.183 0.000 2.297 26 K HA 0.249 4.567 4.320 -0.003 0.000 0.286 26 K C -0.775 175.967 176.600 0.237 0.000 1.053 26 K CA -0.305 56.062 56.287 0.132 0.000 0.940 26 K CB 0.306 32.831 32.500 0.042 0.000 1.019 26 K HN 0.390 nan 8.250 nan 0.000 0.475 27 F N -0.486 119.453 119.950 -0.018 0.000 2.686 27 F HA 0.599 5.124 4.527 -0.003 0.000 0.311 27 F C -1.286 174.515 175.800 0.001 0.000 1.128 27 F CA -0.986 57.006 58.000 -0.013 0.000 0.946 27 F CB 1.391 40.362 39.000 -0.048 0.000 1.336 27 F HN 0.222 nan 8.300 nan 0.000 0.457 28 S N 0.755 116.511 115.700 0.094 0.000 2.570 28 S HA 0.855 5.324 4.470 -0.003 0.000 0.286 28 S C -1.489 173.247 174.600 0.227 0.000 1.099 28 S CA -0.766 57.448 58.200 0.024 0.000 0.913 28 S CB 2.169 65.383 63.200 0.024 0.000 1.085 28 S HN 0.650 nan 8.310 nan 0.000 0.480 29 V N 1.931 121.987 119.914 0.237 0.000 2.638 29 V HA 0.597 4.715 4.120 -0.003 0.000 0.306 29 V C -0.562 175.663 176.094 0.218 0.000 1.052 29 V CA -0.604 61.893 62.300 0.327 0.000 0.885 29 V CB 2.144 34.276 31.823 0.515 0.000 0.999 29 V HN 0.875 nan 8.190 nan 0.000 0.424 30 S N 2.168 117.976 115.700 0.180 0.000 2.501 30 S HA 0.876 5.345 4.470 -0.003 0.000 0.301 30 S C 0.171 174.826 174.600 0.092 0.000 1.096 30 S CA -0.482 57.786 58.200 0.115 0.000 1.063 30 S CB 1.918 65.157 63.200 0.066 0.000 1.042 30 S HN 1.134 nan 8.310 nan 0.000 0.494 31 G N 1.061 109.890 108.800 0.048 0.000 2.563 31 G HA2 0.702 4.660 3.960 -0.003 0.000 0.302 31 G HA3 0.702 4.660 3.960 -0.003 0.000 0.302 31 G C -1.532 173.226 174.900 -0.236 0.000 1.301 31 G CA -0.581 44.393 45.100 -0.210 0.000 0.965 31 G HN 0.575 nan 8.290 nan 0.000 0.480 32 E N -0.773 119.209 120.200 -0.363 0.000 2.356 32 E HA 0.696 5.044 4.350 -0.003 0.000 0.275 32 E C 0.077 176.499 176.600 -0.296 0.000 0.904 32 E CA -0.308 55.944 56.400 -0.246 0.000 0.757 32 E CB 2.744 32.339 29.700 -0.175 0.000 1.232 32 E HN 0.988 nan 8.360 nan 0.000 0.442 33 G N 1.348 110.018 108.800 -0.218 0.000 2.512 33 G HA2 0.301 4.259 3.960 -0.003 0.000 0.181 33 G HA3 0.301 4.259 3.960 -0.003 0.000 0.181 33 G C -1.622 173.168 174.900 -0.183 0.000 1.173 33 G CA -0.375 44.597 45.100 -0.212 0.000 0.988 33 G HN 0.581 nan 8.290 nan 0.000 0.485 34 E N -1.158 118.910 120.200 -0.221 0.000 2.390 34 E HA 0.607 4.955 4.350 -0.003 0.000 0.280 34 E C -0.657 175.726 176.600 -0.362 0.000 0.992 34 E CA -0.768 55.499 56.400 -0.221 0.000 0.790 34 E CB 1.808 31.429 29.700 -0.131 0.000 1.248 34 E HN 1.362 nan 8.360 nan 0.000 0.447 35 G N 0.685 109.183 108.800 -0.505 0.000 2.571 35 G HA2 0.456 4.414 3.960 -0.003 0.000 0.304 35 G HA3 0.456 4.414 3.960 -0.003 0.000 0.304 35 G C -1.588 173.195 174.900 -0.194 0.000 1.314 35 G CA -0.519 44.144 45.100 -0.729 0.000 0.975 35 G HN 0.435 nan 8.290 nan 0.000 0.485 36 D N 1.393 121.796 120.400 0.005 0.000 2.404 36 D HA 0.451 5.089 4.640 -0.003 0.000 0.267 36 D C 1.211 177.683 176.300 0.286 0.000 1.194 36 D CA -0.147 53.984 54.000 0.220 0.000 0.910 36 D CB 1.246 42.182 40.800 0.226 0.000 1.090 36 D HN 0.366 nan 8.370 nan 0.000 0.511 37 A N 2.012 125.080 122.820 0.413 0.000 2.019 37 A HA -0.119 4.199 4.320 -0.003 0.000 0.219 37 A C 2.009 179.653 177.584 0.101 0.000 1.164 37 A CA 1.444 53.663 52.037 0.304 0.000 0.644 37 A CB -0.308 18.872 19.000 0.299 0.000 0.805 37 A HN 0.506 nan 8.150 nan 0.000 0.449 38 T N -0.844 113.709 114.554 -0.002 0.000 2.737 38 T HA -0.194 4.154 4.350 -0.003 0.000 0.269 38 T C 1.118 175.450 174.700 -0.613 0.000 1.040 38 T CA 1.986 63.865 62.100 -0.369 0.000 1.142 38 T CB -0.453 68.060 68.868 -0.591 0.000 0.861 38 T HN 0.703 nan 8.240 nan 0.000 0.456 39 Y N 0.068 120.438 120.300 0.117 0.000 2.485 39 Y HA 0.464 5.011 4.550 -0.005 0.000 0.260 39 Y C 1.741 177.725 175.900 0.141 0.000 1.173 39 Y CA -0.606 57.567 58.100 0.122 0.000 1.252 39 Y CB -0.272 38.265 38.460 0.129 0.000 1.123 39 Y HN 0.236 nan 8.280 nan 0.000 0.524 40 G N 1.414 110.310 108.800 0.160 0.000 2.283 40 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.280 40 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.280 40 G C 0.128 175.068 174.900 0.067 0.000 1.029 40 G CA 0.647 45.813 45.100 0.111 0.000 0.840 40 G HN 0.418 nan 8.290 nan 0.000 0.505 41 K N -0.731 119.685 120.400 0.027 0.000 2.156 41 K HA 0.828 5.146 4.320 -0.003 0.000 0.254 41 K C -0.346 176.080 176.600 -0.290 0.000 0.950 41 K CA -0.981 55.147 56.287 -0.266 0.000 0.849 41 K CB 0.847 33.251 32.500 -0.161 0.000 1.100 41 K HN 0.113 nan 8.250 nan 0.000 0.434 42 L N 1.665 122.639 121.223 -0.414 0.000 2.434 42 L HA 0.468 4.806 4.340 -0.003 0.000 0.260 42 L C -1.052 175.628 176.870 -0.316 0.000 0.983 42 L CA -0.519 54.115 54.840 -0.343 0.000 0.820 42 L CB 2.682 44.584 42.059 -0.261 0.000 1.361 42 L HN 0.646 nan 8.230 nan 0.000 0.410 43 T N 3.102 117.495 114.554 -0.268 0.000 2.937 43 T HA 0.800 5.148 4.350 -0.003 0.000 0.297 43 T C -0.939 173.619 174.700 -0.237 0.000 0.991 43 T CA -0.366 61.602 62.100 -0.220 0.000 0.990 43 T CB 0.891 69.645 68.868 -0.189 0.000 0.991 43 T HN 0.307 nan 8.240 nan 0.000 0.440 44 L N 2.514 123.585 121.223 -0.253 0.000 2.434 44 L HA 0.663 5.001 4.340 -0.003 0.000 0.260 44 L C -0.662 175.897 176.870 -0.519 0.000 0.983 44 L CA -0.965 53.614 54.840 -0.435 0.000 0.820 44 L CB 2.788 44.574 42.059 -0.455 0.000 1.361 44 L HN 0.376 nan 8.230 nan 0.000 0.410 45 K N 1.843 121.836 120.400 -0.679 0.000 2.443 45 K HA 0.647 4.965 4.320 -0.003 0.000 0.252 45 K C -1.906 174.235 176.600 -0.766 0.000 0.933 45 K CA -0.452 55.510 56.287 -0.541 0.000 0.792 45 K CB 1.560 33.888 32.500 -0.288 0.000 1.185 45 K HN 0.292 nan 8.250 nan 0.000 0.425 46 F N 4.295 124.098 119.950 -0.244 0.000 2.495 46 F HA 0.541 5.065 4.527 -0.004 0.000 0.327 46 F C 0.031 175.726 175.800 -0.174 0.000 1.103 46 F CA -0.745 57.087 58.000 -0.280 0.000 0.949 46 F CB 1.444 40.169 39.000 -0.458 0.000 1.142 46 F HN 0.227 nan 8.300 nan 0.000 0.457 47 I N 2.205 122.888 120.570 0.188 0.000 2.545 47 I HA 0.269 4.437 4.170 -0.003 0.000 0.292 47 I C -0.976 175.389 176.117 0.412 0.000 1.040 47 I CA -0.811 60.637 61.300 0.246 0.000 1.068 47 I CB 1.992 40.061 38.000 0.116 0.000 1.251 47 I HN 0.553 nan 8.210 nan 0.000 0.424 48 C N 4.847 124.457 119.300 0.517 0.000 2.349 48 C HA 0.273 4.731 4.460 -0.003 0.000 0.348 48 C C 1.724 176.871 174.990 0.262 0.000 1.223 48 C CA -0.101 59.171 59.018 0.423 0.000 1.746 48 C CB -0.543 27.427 27.740 0.383 0.000 2.360 48 C HN 0.965 nan 8.230 nan 0.000 0.533 49 T N 0.575 115.256 114.554 0.211 0.000 3.107 49 T HA -0.013 4.335 4.350 -0.003 0.000 0.249 49 T C 1.110 175.879 174.700 0.115 0.000 1.096 49 T CA 0.971 63.155 62.100 0.139 0.000 1.012 49 T CB -0.313 68.621 68.868 0.110 0.000 0.977 49 T HN 0.821 nan 8.240 nan 0.000 0.527 50 T N -2.200 112.436 114.554 0.137 0.000 3.092 50 T HA 0.624 4.972 4.350 -0.003 0.000 0.258 50 T C 1.314 176.075 174.700 0.102 0.000 1.031 50 T CA 0.153 62.322 62.100 0.115 0.000 0.925 50 T CB 0.165 69.116 68.868 0.138 0.000 1.036 50 T HN 0.854 nan 8.240 nan 0.000 0.544 51 G N 1.820 110.684 108.800 0.107 0.000 2.545 51 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.211 51 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.211 51 G C -0.907 174.044 174.900 0.085 0.000 1.167 51 G CA -0.502 44.648 45.100 0.083 0.000 1.151 51 G HN 0.585 nan 8.290 nan 0.000 0.581 52 K N 0.653 121.076 120.400 0.039 0.000 2.339 52 K HA 0.518 4.836 4.320 -0.003 0.000 0.286 52 K C 0.256 176.812 176.600 -0.072 0.000 1.050 52 K CA -0.646 55.638 56.287 -0.005 0.000 0.956 52 K CB 0.699 33.165 32.500 -0.056 0.000 0.990 52 K HN 0.562 nan 8.250 nan 0.000 0.475 53 L N 8.206 129.342 121.223 -0.145 0.000 2.584 53 L HA 0.048 4.386 4.340 -0.003 0.000 0.272 53 L C -1.682 174.965 176.870 -0.372 0.000 1.195 53 L CA -0.734 53.843 54.840 -0.438 0.000 0.920 53 L CB 0.729 42.276 42.059 -0.853 0.000 1.173 53 L HN 0.681 nan 8.230 nan 0.000 0.489 54 P HA -0.001 nan 4.420 nan 0.000 0.245 54 P C -0.305 176.645 177.300 -0.583 0.000 1.212 54 P CA 0.469 63.323 63.100 -0.410 0.000 0.774 54 P CB 0.065 31.485 31.700 -0.467 0.000 0.999 55 V N -4.782 114.730 119.914 -0.671 0.000 3.102 55 V HA 0.732 4.850 4.120 -0.003 0.000 0.312 55 V C -3.214 172.566 176.094 -0.523 0.000 1.135 55 V CA -3.315 58.550 62.300 -0.724 0.000 1.022 55 V CB 1.624 33.060 31.823 -0.645 0.000 1.056 55 V HN -0.342 nan 8.190 nan 0.000 0.436 56 P HA 0.231 nan 4.420 nan 0.000 0.271 56 P C 0.000 177.239 177.300 -0.102 0.000 1.220 56 P CA 0.161 63.183 63.100 -0.130 0.000 0.768 56 P CB 0.401 32.042 31.700 -0.098 0.000 0.848 57 W N 4.356 125.735 121.300 0.132 0.000 2.290 57 W HA -0.206 4.451 4.660 -0.005 0.000 0.318 57 W C -0.651 175.964 176.519 0.160 0.000 1.248 57 W CA 1.675 59.138 57.345 0.197 0.000 1.263 57 W CB -2.613 27.067 29.460 0.367 0.000 1.147 57 W HN 0.538 nan 8.180 nan 0.000 0.494 58 P HA -0.220 nan 4.420 nan 0.000 0.217 58 P C 1.624 179.124 177.300 0.333 0.000 1.148 58 P CA 3.067 66.392 63.100 0.376 0.000 0.828 58 P CB -0.546 31.317 31.700 0.272 0.000 0.783 59 T N -3.595 110.992 114.554 0.055 0.000 2.962 59 T HA -0.043 4.306 4.350 -0.003 0.000 0.270 59 T C 1.506 176.402 174.700 0.326 0.000 1.088 59 T CA 0.880 63.068 62.100 0.147 0.000 1.127 59 T CB -0.993 67.883 68.868 0.013 0.000 0.883 59 T HN 0.077 nan 8.240 nan 0.000 0.493 60 L N 0.571 121.854 121.223 0.100 0.000 2.607 60 L HA 0.245 4.584 4.340 -0.003 0.000 0.228 60 L C 2.376 179.062 176.870 -0.307 0.000 1.123 60 L CA -0.164 54.519 54.840 -0.261 0.000 0.890 60 L CB -0.061 41.575 42.059 -0.706 0.000 1.103 60 L HN 0.125 nan 8.230 nan 0.000 0.468 61 V N 0.323 120.266 119.914 0.048 0.000 2.287 61 V HA -0.308 3.810 4.120 -0.003 0.000 0.248 61 V C 2.763 178.859 176.094 0.003 0.000 1.053 61 V CA 2.669 64.977 62.300 0.013 0.000 1.027 61 V CB -0.943 30.733 31.823 -0.245 0.000 0.646 61 V HN 0.677 nan 8.190 nan 0.000 0.447 62 T N -3.139 111.480 114.554 0.108 0.000 2.833 62 T HA -0.193 4.155 4.350 -0.003 0.000 0.269 62 T C 1.736 176.506 174.700 0.116 0.000 1.054 62 T CA 1.959 64.136 62.100 0.129 0.000 1.135 62 T CB -0.578 68.492 68.868 0.337 0.000 0.869 62 T HN 0.462 nan 8.240 nan 0.000 0.466 63 T N 1.330 115.899 114.554 0.025 0.000 2.809 63 T HA 0.230 4.578 4.350 -0.003 0.000 0.260 63 T C 0.510 175.220 174.700 0.016 0.000 1.039 63 T CA 0.331 62.409 62.100 -0.038 0.000 1.141 63 T CB -0.377 68.367 68.868 -0.206 0.000 0.869 63 T HN 0.281 nan 8.240 nan 0.000 0.437 69 M N -0.538 119.052 119.600 -0.017 0.000 2.446 69 M HA -0.141 4.338 4.480 -0.003 0.000 0.263 69 M C 2.241 178.270 176.300 -0.452 0.000 1.066 69 M CA 1.596 56.635 55.300 -0.434 0.000 1.087 69 M CB -0.442 31.392 32.600 -1.277 0.000 1.406 69 M HN 0.809 nan 8.290 nan 0.000 0.459 70 C N -1.224 117.953 119.300 -0.204 0.000 2.449 70 C HA -0.034 4.424 4.460 -0.003 0.000 0.283 70 C C 1.849 176.421 174.990 -0.697 0.000 1.453 70 C CA -0.203 58.584 59.018 -0.385 0.000 1.779 70 C CB -1.943 25.578 27.740 -0.365 0.000 1.779 70 C HN 0.367 nan 8.230 nan 0.000 0.546 71 F N 1.907 121.774 119.950 -0.139 0.000 2.765 71 F HA 0.459 4.983 4.527 -0.005 0.000 0.302 71 F C 1.778 177.542 175.800 -0.059 0.000 1.111 71 F CA -0.034 57.930 58.000 -0.059 0.000 1.359 71 F CB -0.652 38.370 39.000 0.036 0.000 1.097 71 F HN 0.215 nan 8.300 nan 0.000 0.577 72 A N 1.094 123.949 122.820 0.058 0.000 2.498 72 A HA 0.180 4.498 4.320 -0.003 0.000 0.239 72 A C 0.741 178.388 177.584 0.105 0.000 1.068 72 A CA -0.389 51.672 52.037 0.040 0.000 0.766 72 A CB 0.055 19.094 19.000 0.065 0.000 1.003 72 A HN 0.369 nan 8.150 nan 0.000 0.497 73 R N 1.983 122.495 120.500 0.019 0.000 2.210 73 R HA 0.285 4.623 4.340 -0.003 0.000 0.338 73 R C -1.670 174.603 176.300 -0.045 0.000 1.062 73 R CA -0.055 56.056 56.100 0.019 0.000 0.902 73 R CB 0.034 30.329 30.300 -0.008 0.000 1.050 73 R HN 0.663 nan 8.270 nan 0.000 0.461 74 Y N 6.516 126.766 120.300 -0.083 0.000 2.367 74 Y HA 0.291 4.842 4.550 0.002 0.000 0.342 74 Y C -1.750 174.064 175.900 -0.143 0.000 0.979 74 Y CA -2.331 55.699 58.100 -0.116 0.000 1.161 74 Y CB 1.286 39.684 38.460 -0.103 0.000 1.155 74 Y HN 0.614 nan 8.280 nan 0.000 0.503 75 P HA -0.063 nan 4.420 nan 0.000 0.268 75 P C 0.531 177.755 177.300 -0.126 0.000 1.208 75 P CA 0.217 63.235 63.100 -0.137 0.000 0.777 75 P CB 0.866 32.437 31.700 -0.216 0.000 0.875 76 D N 1.178 121.564 120.400 -0.022 0.000 2.157 76 D HA -0.298 4.340 4.640 -0.003 0.000 0.191 76 D C 1.554 177.859 176.300 0.008 0.000 1.004 76 D CA 1.593 55.598 54.000 0.008 0.000 0.854 76 D CB -0.255 40.573 40.800 0.046 0.000 0.936 76 D HN 0.606 nan 8.370 nan 0.000 0.446 77 H N -0.803 118.282 119.070 0.025 0.000 2.545 77 H HA -0.026 4.527 4.556 -0.005 0.000 0.282 77 H C 1.350 176.716 175.328 0.063 0.000 1.020 77 H CA 0.736 56.803 56.048 0.031 0.000 1.243 77 H CB -0.289 29.484 29.762 0.019 0.000 1.377 77 H HN 0.341 nan 8.280 nan 0.000 0.581 78 M N 0.381 119.795 119.600 -0.310 0.000 2.313 78 M HA 0.108 4.586 4.480 -0.003 0.000 0.273 78 M C 1.193 177.524 176.300 0.052 0.000 1.049 78 M CA -0.225 55.026 55.300 -0.082 0.000 1.004 78 M CB 0.619 33.085 32.600 -0.223 0.000 1.461 78 M HN -0.051 nan 8.290 nan 0.000 0.514 79 K N 0.785 121.171 120.400 -0.025 0.000 2.211 79 K HA -0.153 4.165 4.320 -0.003 0.000 0.204 79 K C 1.256 177.758 176.600 -0.164 0.000 1.047 79 K CA 1.274 57.518 56.287 -0.070 0.000 0.935 79 K CB -0.267 32.196 32.500 -0.061 0.000 0.728 79 K HN 0.527 nan 8.250 nan 0.000 0.452 80 Q N -0.155 119.511 119.800 -0.222 0.000 2.482 80 Q HA -0.052 4.286 4.340 -0.003 0.000 0.209 80 Q C 0.585 176.255 176.000 -0.550 0.000 0.961 80 Q CA 0.424 56.006 55.803 -0.368 0.000 0.945 80 Q CB 0.157 28.679 28.738 -0.360 0.000 1.012 80 Q HN 0.404 nan 8.270 nan 0.000 0.515 81 H N -1.115 117.870 119.070 -0.142 0.000 2.592 81 H HA 0.111 4.666 4.556 -0.001 0.000 0.279 81 H C -0.367 174.787 175.328 -0.290 0.000 1.089 81 H CA 0.002 55.952 56.048 -0.162 0.000 1.150 81 H CB 0.648 30.272 29.762 -0.229 0.000 1.575 81 H HN 0.082 nan 8.280 nan 0.000 0.547 82 D N 0.924 121.041 120.400 -0.471 0.000 2.524 82 D HA -0.037 4.601 4.640 -0.003 0.000 0.222 82 D C 1.040 177.086 176.300 -0.422 0.000 1.142 82 D CA -0.593 52.876 54.000 -0.884 0.000 0.973 82 D CB -0.339 39.728 40.800 -1.221 0.000 1.025 82 D HN 0.067 nan 8.370 nan 0.000 0.519 83 F N 3.120 122.769 119.950 -0.501 0.000 2.126 83 F HA -0.174 4.351 4.527 -0.004 0.000 0.299 83 F C 1.113 176.677 175.800 -0.393 0.000 1.096 83 F CA 1.467 59.175 58.000 -0.486 0.000 1.255 83 F CB -0.188 38.427 39.000 -0.642 0.000 0.997 83 F HN 0.197 nan 8.300 nan 0.000 0.479 84 F N 1.042 120.832 119.950 -0.267 0.000 2.102 84 F HA -0.100 4.424 4.527 -0.004 0.000 0.298 84 F C 2.403 178.071 175.800 -0.220 0.000 1.105 84 F CA 1.689 59.526 58.000 -0.273 0.000 1.239 84 F CB -1.012 37.928 39.000 -0.100 0.000 0.991 84 F HN -0.125 nan 8.300 nan 0.000 0.474 85 K N 0.053 120.366 120.400 -0.144 0.000 2.167 85 K HA -0.090 4.228 4.320 -0.003 0.000 0.203 85 K C 2.309 178.865 176.600 -0.075 0.000 1.052 85 K CA 1.294 57.480 56.287 -0.168 0.000 0.956 85 K CB -0.357 31.963 32.500 -0.300 0.000 0.735 85 K HN 0.284 nan 8.250 nan 0.000 0.451 86 S N 1.027 116.603 115.700 -0.205 0.000 2.419 86 S HA -0.123 4.345 4.470 -0.003 0.000 0.235 86 S C 2.090 176.574 174.600 -0.193 0.000 1.019 86 S CA 1.073 59.157 58.200 -0.193 0.000 0.982 86 S CB -0.164 62.897 63.200 -0.232 0.000 0.789 86 S HN 0.269 nan 8.310 nan 0.000 0.490 87 A N 1.118 123.766 122.820 -0.287 0.000 2.167 87 A HA 0.363 4.681 4.320 -0.003 0.000 0.214 87 A C 1.094 178.684 177.584 0.010 0.000 1.151 87 A CA 0.290 52.215 52.037 -0.187 0.000 0.735 87 A CB -0.372 18.474 19.000 -0.257 0.000 0.802 87 A HN 0.522 nan 8.150 nan 0.000 0.467 88 M N -0.045 119.605 119.600 0.082 0.000 2.255 88 M HA 0.212 4.690 4.480 -0.003 0.000 0.336 88 M C -1.700 174.660 176.300 0.100 0.000 1.135 88 M CA -2.348 53.067 55.300 0.193 0.000 1.145 88 M CB 0.207 33.071 32.600 0.441 0.000 1.473 88 M HN -0.036 nan 8.290 nan 0.000 0.462 89 P HA 0.012 nan 4.420 nan 0.000 0.240 89 P C 0.388 177.783 177.300 0.160 0.000 1.190 89 P CA 0.896 64.104 63.100 0.180 0.000 0.781 89 P CB 0.220 31.920 31.700 0.001 0.000 0.931 90 E N 0.414 120.665 120.200 0.085 0.000 2.204 90 E HA 0.140 4.488 4.350 -0.003 0.000 0.195 90 E C 1.393 178.026 176.600 0.056 0.000 0.990 90 E CA 1.163 57.600 56.400 0.062 0.000 0.821 90 E CB -0.751 28.976 29.700 0.044 0.000 0.750 90 E HN 0.336 nan 8.360 nan 0.000 0.477 91 G N -0.416 108.419 108.800 0.058 0.000 2.610 91 G HA2 -0.068 3.890 3.960 -0.003 0.000 0.304 91 G HA3 -0.068 3.890 3.960 -0.003 0.000 0.304 91 G C -1.111 173.834 174.900 0.074 0.000 1.309 91 G CA -0.541 44.548 45.100 -0.018 0.000 0.906 91 G HN 0.295 nan 8.290 nan 0.000 0.521 92 Y N -3.131 117.232 120.300 0.105 0.000 2.588 92 Y HA 0.749 5.297 4.550 -0.003 0.000 0.343 92 Y C -0.177 175.825 175.900 0.169 0.000 1.065 92 Y CA -1.649 56.547 58.100 0.160 0.000 1.038 92 Y CB 1.097 39.707 38.460 0.251 0.000 1.297 92 Y HN 0.756 nan 8.280 nan 0.000 0.467 93 V N 2.948 123.108 119.914 0.409 0.000 2.432 93 V HA 0.287 4.405 4.120 -0.003 0.000 0.275 93 V C -0.326 176.015 176.094 0.412 0.000 1.043 93 V CA -0.378 62.107 62.300 0.308 0.000 0.925 93 V CB 1.050 32.991 31.823 0.197 0.000 0.985 93 V HN 0.837 nan 8.190 nan 0.000 0.466 94 Q N 4.144 124.175 119.800 0.384 0.000 2.347 94 Q HA 0.457 4.795 4.340 -0.003 0.000 0.262 94 Q C -0.742 175.386 176.000 0.213 0.000 0.980 94 Q CA -0.419 55.588 55.803 0.340 0.000 0.867 94 Q CB 1.265 30.252 28.738 0.416 0.000 1.242 94 Q HN 0.792 nan 8.270 nan 0.000 0.453 95 E N 3.343 123.646 120.200 0.172 0.000 2.199 95 E HA 0.533 4.881 4.350 -0.003 0.000 0.269 95 E C -0.978 175.690 176.600 0.113 0.000 0.899 95 E CA -0.772 55.700 56.400 0.121 0.000 0.772 95 E CB 1.889 31.648 29.700 0.099 0.000 1.155 95 E HN 0.431 nan 8.360 nan 0.000 0.408 96 R N 1.094 121.642 120.500 0.080 0.000 2.771 96 R HA 0.542 4.880 4.340 -0.003 0.000 0.274 96 R C -1.015 175.275 176.300 -0.016 0.000 0.987 96 R CA -0.827 55.302 56.100 0.049 0.000 0.908 96 R CB 2.447 32.767 30.300 0.035 0.000 1.213 96 R HN 0.418 nan 8.270 nan 0.000 0.468 97 T N 2.223 116.742 114.554 -0.059 0.000 2.841 97 T HA 0.573 4.921 4.350 -0.003 0.000 0.283 97 T C -0.231 174.231 174.700 -0.396 0.000 1.000 97 T CA -0.511 61.433 62.100 -0.259 0.000 0.977 97 T CB 1.226 69.890 68.868 -0.341 0.000 0.979 97 T HN 0.334 nan 8.240 nan 0.000 0.446 98 I N 3.144 123.352 120.570 -0.605 0.000 2.468 98 I HA 0.372 4.540 4.170 -0.003 0.000 0.284 98 I C -1.150 174.453 176.117 -0.856 0.000 1.038 98 I CA -0.707 60.141 61.300 -0.753 0.000 1.083 98 I CB 1.218 38.704 38.000 -0.857 0.000 1.223 98 I HN 0.541 nan 8.210 nan 0.000 0.443 99 F N 6.030 125.713 119.950 -0.445 0.000 2.350 99 F HA 0.395 4.919 4.527 -0.005 0.000 0.365 99 F C -0.019 175.517 175.800 -0.441 0.000 1.122 99 F CA -0.446 57.364 58.000 -0.316 0.000 1.139 99 F CB 0.335 39.250 39.000 -0.142 0.000 1.220 99 F HN 0.217 nan 8.300 nan 0.000 0.499 100 F N 2.815 122.716 119.950 -0.081 0.000 2.444 100 F HA 0.238 4.763 4.527 -0.003 0.000 0.360 100 F C 0.776 176.555 175.800 -0.035 0.000 1.106 100 F CA -0.828 57.133 58.000 -0.065 0.000 1.170 100 F CB 0.422 39.368 39.000 -0.090 0.000 1.113 100 F HN 0.273 nan 8.300 nan 0.000 0.521 101 K N 3.596 124.074 120.400 0.130 0.000 2.491 101 K HA -0.071 4.247 4.320 -0.003 0.000 0.279 101 K C 0.286 176.925 176.600 0.066 0.000 1.026 101 K CA 0.702 57.032 56.287 0.073 0.000 1.070 101 K CB -0.072 32.458 32.500 0.050 0.000 0.887 101 K HN 0.636 nan 8.250 nan 0.000 0.481 102 D N 1.647 122.063 120.400 0.027 0.000 3.041 102 D HA -0.218 4.420 4.640 -0.003 0.000 0.220 102 D C -0.330 175.966 176.300 -0.008 0.000 1.157 102 D CA 1.310 55.314 54.000 0.007 0.000 0.876 102 D CB -0.553 40.256 40.800 0.014 0.000 1.107 102 D HN 0.673 nan 8.370 nan 0.000 0.422 103 D N -1.952 118.432 120.400 -0.028 0.000 3.236 103 D HA 0.525 5.164 4.640 -0.003 0.000 0.325 103 D C 0.596 176.697 176.300 -0.330 0.000 1.352 103 D CA 0.259 54.183 54.000 -0.125 0.000 0.979 103 D CB 0.615 41.387 40.800 -0.046 0.000 1.410 103 D HN 0.005 nan 8.370 nan 0.000 0.588 104 G N -0.674 107.568 108.800 -0.930 0.000 2.588 104 G HA2 0.473 4.431 3.960 -0.003 0.000 0.278 104 G HA3 0.473 4.431 3.960 -0.003 0.000 0.278 104 G C -0.420 173.886 174.900 -0.989 0.000 1.307 104 G CA -0.234 43.915 45.100 -1.585 0.000 1.016 104 G HN 0.629 nan 8.290 nan 0.000 0.503 105 N N -2.655 115.672 118.700 -0.620 0.000 2.229 105 N HA 0.450 5.188 4.740 -0.003 0.000 0.298 105 N C -1.757 173.945 175.510 0.321 0.000 1.114 105 N CA -0.857 52.104 53.050 -0.148 0.000 0.776 105 N CB 1.559 39.816 38.487 -0.383 0.000 1.501 105 N HN 0.310 nan 8.380 nan 0.000 0.474 106 Y N 0.338 120.750 120.300 0.187 0.000 2.320 106 Y HA 0.446 4.995 4.550 -0.003 0.000 0.334 106 Y C 0.107 175.955 175.900 -0.088 0.000 1.055 106 Y CA -0.974 57.200 58.100 0.122 0.000 1.143 106 Y CB 1.263 39.811 38.460 0.147 0.000 1.193 106 Y HN 0.408 nan 8.280 nan 0.000 0.477 107 K N 2.211 122.676 120.400 0.109 0.000 2.274 107 K HA 0.549 4.868 4.320 -0.003 0.000 0.262 107 K C -0.487 176.123 176.600 0.016 0.000 0.961 107 K CA -0.664 55.630 56.287 0.013 0.000 0.833 107 K CB 1.550 34.047 32.500 -0.005 0.000 1.102 107 K HN 0.736 nan 8.250 nan 0.000 0.436 108 T N -0.004 114.558 114.554 0.013 0.000 2.893 108 T HA 0.519 4.867 4.350 -0.003 0.000 0.291 108 T C -0.635 174.087 174.700 0.036 0.000 1.028 108 T CA -1.052 61.056 62.100 0.013 0.000 0.995 108 T CB 1.900 70.779 68.868 0.017 0.000 1.051 108 T HN 0.583 nan 8.240 nan 0.000 0.470 109 R N 1.249 121.772 120.500 0.037 0.000 2.514 109 R HA 0.692 5.030 4.340 -0.003 0.000 0.296 109 R C -1.576 174.764 176.300 0.066 0.000 1.012 109 R CA -0.616 55.520 56.100 0.059 0.000 0.897 109 R CB 1.409 31.736 30.300 0.046 0.000 1.184 109 R HN 0.995 nan 8.270 nan 0.000 0.440 110 A N 3.706 126.586 122.820 0.101 0.000 2.386 110 A HA 0.493 4.811 4.320 -0.003 0.000 0.311 110 A C -1.042 176.603 177.584 0.102 0.000 1.068 110 A CA -0.752 51.346 52.037 0.102 0.000 0.743 110 A CB 1.649 20.727 19.000 0.130 0.000 1.258 110 A HN 0.735 nan 8.150 nan 0.000 0.429 111 E N 1.476 121.711 120.200 0.058 0.000 2.113 111 E HA 0.427 4.775 4.350 -0.003 0.000 0.273 111 E C -1.253 175.316 176.600 -0.052 0.000 0.924 111 E CA -0.423 55.987 56.400 0.017 0.000 0.764 111 E CB 1.900 31.611 29.700 0.019 0.000 1.104 111 E HN 0.342 nan 8.360 nan 0.000 0.406 112 V N 5.222 125.019 119.914 -0.195 0.000 2.334 112 V HA 0.366 4.485 4.120 -0.003 0.000 0.281 112 V C 0.084 175.953 176.094 -0.375 0.000 1.016 112 V CA -0.406 61.688 62.300 -0.343 0.000 0.832 112 V CB 0.821 32.271 31.823 -0.622 0.000 0.999 112 V HN 0.614 nan 8.190 nan 0.000 0.439 113 K N 3.497 123.758 120.400 -0.231 0.000 2.578 113 K HA 0.542 4.860 4.320 -0.003 0.000 0.287 113 K C -1.592 174.912 176.600 -0.160 0.000 1.010 113 K CA -0.898 55.303 56.287 -0.145 0.000 0.889 113 K CB 1.539 34.014 32.500 -0.042 0.000 1.514 113 K HN 0.193 nan 8.250 nan 0.000 0.424 114 F N 1.489 121.415 119.950 -0.039 0.000 2.443 114 F HA 0.217 4.742 4.527 -0.003 0.000 0.353 114 F C 0.418 176.203 175.800 -0.025 0.000 1.101 114 F CA 0.190 58.167 58.000 -0.037 0.000 1.226 114 F CB 0.987 39.948 39.000 -0.066 0.000 1.140 114 F HN 0.304 nan 8.300 nan 0.000 0.557 115 E N 3.083 123.391 120.200 0.181 0.000 2.346 115 E HA 0.358 4.706 4.350 -0.003 0.000 0.239 115 E C 0.709 177.382 176.600 0.122 0.000 0.943 115 E CA -0.007 56.460 56.400 0.112 0.000 0.751 115 E CB 1.085 30.820 29.700 0.058 0.000 1.241 115 E HN 0.823 nan 8.360 nan 0.000 0.423 116 G N 4.510 113.369 108.800 0.099 0.000 2.591 116 G HA2 -0.366 3.592 3.960 -0.003 0.000 0.298 116 G HA3 -0.366 3.592 3.960 -0.003 0.000 0.298 116 G C 0.565 175.524 174.900 0.098 0.000 1.195 116 G CA 0.448 45.582 45.100 0.056 0.000 0.989 116 G HN 0.496 nan 8.290 nan 0.000 0.551 117 D N 1.127 121.579 120.400 0.086 0.000 2.347 117 D HA 0.165 4.803 4.640 -0.003 0.000 0.213 117 D C 1.298 177.761 176.300 0.271 0.000 0.985 117 D CA 1.237 55.304 54.000 0.112 0.000 0.879 117 D CB -0.111 40.717 40.800 0.046 0.000 0.919 117 D HN 0.353 nan 8.370 nan 0.000 0.526 118 T N 2.160 116.846 114.554 0.220 0.000 2.780 118 T HA 0.144 4.492 4.350 -0.003 0.000 0.294 118 T C 0.195 174.904 174.700 0.014 0.000 0.949 118 T CA -0.572 61.606 62.100 0.129 0.000 1.074 118 T CB 1.477 70.381 68.868 0.060 0.000 0.910 118 T HN -0.073 nan 8.240 nan 0.000 0.501 119 L N 5.989 127.103 121.223 -0.182 0.000 2.315 119 L HA 0.390 4.728 4.340 -0.003 0.000 0.283 119 L C -0.684 176.095 176.870 -0.151 0.000 1.089 119 L CA -0.032 54.522 54.840 -0.477 0.000 0.833 119 L CB 0.281 42.102 42.059 -0.396 0.000 1.170 119 L HN 0.374 nan 8.230 nan 0.000 0.442 120 V N 5.600 125.420 119.914 -0.158 0.000 2.435 120 V HA 0.354 4.472 4.120 -0.003 0.000 0.290 120 V C 0.075 176.148 176.094 -0.034 0.000 1.030 120 V CA -0.816 61.453 62.300 -0.051 0.000 0.881 120 V CB 1.762 33.569 31.823 -0.026 0.000 0.983 120 V HN 0.777 nan 8.190 nan 0.000 0.445 121 N N 4.388 123.109 118.700 0.034 0.000 2.626 121 N HA 0.331 5.069 4.740 -0.003 0.000 0.242 121 N C -0.554 175.009 175.510 0.087 0.000 1.005 121 N CA -0.477 52.614 53.050 0.068 0.000 0.905 121 N CB 0.770 39.344 38.487 0.144 0.000 1.128 121 N HN 0.570 nan 8.380 nan 0.000 0.512 122 R N 3.502 124.037 120.500 0.057 0.000 2.229 122 R HA 0.492 4.830 4.340 -0.003 0.000 0.328 122 R C -0.376 175.963 176.300 0.064 0.000 1.009 122 R CA -0.508 55.627 56.100 0.059 0.000 0.864 122 R CB 1.067 31.388 30.300 0.036 0.000 1.085 122 R HN 0.484 nan 8.270 nan 0.000 0.453 123 I N 1.960 122.573 120.570 0.071 0.000 2.509 123 I HA 0.257 4.425 4.170 -0.003 0.000 0.293 123 I C -0.100 176.018 176.117 0.003 0.000 1.020 123 I CA -0.708 60.625 61.300 0.054 0.000 1.088 123 I CB 2.263 40.311 38.000 0.080 0.000 1.267 123 I HN 0.394 nan 8.210 nan 0.000 0.430 124 E N 6.262 126.453 120.200 -0.014 0.000 2.183 124 E HA 0.673 5.021 4.350 -0.003 0.000 0.271 124 E C -1.165 175.390 176.600 -0.075 0.000 0.919 124 E CA -0.833 55.533 56.400 -0.056 0.000 0.781 124 E CB 3.046 32.724 29.700 -0.038 0.000 1.140 124 E HN 0.407 nan 8.360 nan 0.000 0.402 125 L N 2.058 123.200 121.223 -0.136 0.000 2.410 125 L HA 0.512 4.850 4.340 -0.003 0.000 0.270 125 L C -1.567 175.228 176.870 -0.126 0.000 0.983 125 L CA -0.831 53.922 54.840 -0.144 0.000 0.822 125 L CB 1.264 43.184 42.059 -0.233 0.000 1.285 125 L HN 0.293 nan 8.230 nan 0.000 0.409 126 K N 3.684 124.056 120.400 -0.046 0.000 2.345 126 K HA 0.673 4.991 4.320 -0.003 0.000 0.255 126 K C -0.534 176.136 176.600 0.116 0.000 0.934 126 K CA -0.542 55.752 56.287 0.011 0.000 0.801 126 K CB 2.105 34.619 32.500 0.022 0.000 1.137 126 K HN 0.794 nan 8.250 nan 0.000 0.424 127 G N 2.986 111.899 108.800 0.187 0.000 2.478 127 G HA2 0.709 4.667 3.960 -0.003 0.000 0.317 127 G HA3 0.709 4.667 3.960 -0.003 0.000 0.317 127 G C -0.404 174.772 174.900 0.459 0.000 1.259 127 G CA -0.634 44.750 45.100 0.473 0.000 0.933 127 G HN 0.589 nan 8.290 nan 0.000 0.478 128 I N -0.828 120.026 120.570 0.473 0.000 2.865 128 I HA 0.661 4.830 4.170 -0.003 0.000 0.302 128 I C -0.270 175.900 176.117 0.089 0.000 1.140 128 I CA -0.914 60.544 61.300 0.264 0.000 1.021 128 I CB 2.643 40.719 38.000 0.126 0.000 1.233 128 I HN 0.499 nan 8.210 nan 0.000 0.427 129 D N 2.130 122.572 120.400 0.070 0.000 2.981 129 D HA -0.179 4.459 4.640 -0.003 0.000 0.223 129 D C -0.692 175.515 176.300 -0.154 0.000 1.151 129 D CA 0.987 54.959 54.000 -0.047 0.000 0.827 129 D CB -0.670 40.071 40.800 -0.100 0.000 1.101 129 D HN 0.426 nan 8.370 nan 0.000 0.426 130 F N 0.831 120.799 119.950 0.028 0.000 2.375 130 F HA 0.266 4.790 4.527 -0.004 0.000 0.333 130 F C 1.494 177.291 175.800 -0.005 0.000 1.104 130 F CA -0.105 57.893 58.000 -0.004 0.000 1.149 130 F CB 0.725 39.711 39.000 -0.024 0.000 1.190 130 F HN -0.384 nan 8.300 nan 0.000 0.533 131 K N 1.989 122.481 120.400 0.154 0.000 2.276 131 K HA 0.071 4.389 4.320 -0.003 0.000 0.285 131 K C 0.679 177.331 176.600 0.087 0.000 1.062 131 K CA -0.282 56.057 56.287 0.086 0.000 0.918 131 K CB 1.090 33.615 32.500 0.042 0.000 1.055 131 K HN 0.497 nan 8.250 nan 0.000 0.477 132 E N 1.971 122.217 120.200 0.077 0.000 2.136 132 E HA -0.248 4.100 4.350 -0.003 0.000 0.202 132 E C 0.909 177.515 176.600 0.010 0.000 1.019 132 E CA 1.888 58.319 56.400 0.052 0.000 0.819 132 E CB -0.012 29.726 29.700 0.063 0.000 0.739 132 E HN 0.696 nan 8.360 nan 0.000 0.458 133 D N -1.397 119.012 120.400 0.015 0.000 2.388 133 D HA 0.120 4.758 4.640 -0.003 0.000 0.221 133 D C 0.816 177.114 176.300 -0.003 0.000 1.133 133 D CA 0.168 54.170 54.000 0.003 0.000 0.831 133 D CB -0.476 40.330 40.800 0.010 0.000 0.962 133 D HN 0.089 nan 8.370 nan 0.000 0.502 134 G N 0.156 108.955 108.800 -0.002 0.000 2.611 134 G HA2 -0.025 3.933 3.960 -0.003 0.000 0.273 134 G HA3 -0.025 3.933 3.960 -0.003 0.000 0.273 134 G C 0.922 175.796 174.900 -0.044 0.000 1.305 134 G CA -0.566 44.531 45.100 -0.006 0.000 1.010 134 G HN 0.036 nan 8.290 nan 0.000 0.509 135 N N -0.811 117.863 118.700 -0.043 0.000 2.364 135 N HA -0.084 4.654 4.740 -0.003 0.000 0.183 135 N C 1.955 177.363 175.510 -0.171 0.000 1.022 135 N CA 0.705 53.713 53.050 -0.071 0.000 0.883 135 N CB -0.022 38.447 38.487 -0.030 0.000 0.965 135 N HN 0.382 nan 8.380 nan 0.000 0.438 136 I N 0.286 120.711 120.570 -0.241 0.000 2.522 136 I HA -0.031 4.137 4.170 -0.003 0.000 0.240 136 I C 2.083 177.864 176.117 -0.560 0.000 1.078 136 I CA 0.481 61.513 61.300 -0.446 0.000 1.422 136 I CB -0.320 37.316 38.000 -0.606 0.000 1.188 136 I HN -0.065 nan 8.210 nan 0.000 0.442 137 L N 0.284 121.251 121.223 -0.427 0.000 2.291 137 L HA -0.025 4.313 4.340 -0.003 0.000 0.214 137 L C 2.093 178.756 176.870 -0.344 0.000 1.120 137 L CA 1.084 55.650 54.840 -0.456 0.000 0.799 137 L CB -0.785 41.114 42.059 -0.267 0.000 0.925 137 L HN 0.402 nan 8.230 nan 0.000 0.446 138 G N -2.776 105.894 108.800 -0.216 0.000 3.042 138 G HA2 -0.040 3.918 3.960 -0.003 0.000 0.212 138 G HA3 -0.040 3.918 3.960 -0.003 0.000 0.212 138 G C 0.303 175.200 174.900 -0.005 0.000 1.166 138 G CA -0.276 44.781 45.100 -0.071 0.000 0.767 138 G HN 0.557 nan 8.290 nan 0.000 0.546 139 H N -0.182 118.813 119.070 -0.126 0.000 2.748 139 H HA -0.096 4.458 4.556 -0.003 0.000 0.322 139 H C 0.569 175.864 175.328 -0.054 0.000 1.208 139 H CA 1.034 57.019 56.048 -0.105 0.000 1.151 139 H CB -0.904 28.796 29.762 -0.104 0.000 1.505 139 H HN 0.380 nan 8.280 nan 0.000 0.429 140 K N 0.568 120.973 120.400 0.008 0.000 2.372 140 K HA 0.249 4.567 4.320 -0.003 0.000 0.200 140 K C 0.962 177.585 176.600 0.038 0.000 1.022 140 K CA 0.068 56.370 56.287 0.025 0.000 1.125 140 K CB 0.927 33.431 32.500 0.007 0.000 0.855 140 K HN 0.311 nan 8.250 nan 0.000 0.524 141 L N 1.499 122.746 121.223 0.040 0.000 2.325 141 L HA 0.286 4.624 4.340 -0.003 0.000 0.279 141 L C 0.449 177.392 176.870 0.122 0.000 1.054 141 L CA -0.741 54.139 54.840 0.067 0.000 0.804 141 L CB 1.074 43.147 42.059 0.024 0.000 1.200 141 L HN -0.030 nan 8.230 nan 0.000 0.436 142 E N 0.707 120.986 120.200 0.133 0.000 2.437 142 E HA -0.102 4.246 4.350 -0.003 0.000 0.263 142 E C -0.958 175.787 176.600 0.241 0.000 1.030 142 E CA 0.148 56.650 56.400 0.169 0.000 0.934 142 E CB 0.511 30.292 29.700 0.135 0.000 0.943 142 E HN 0.342 nan 8.360 nan 0.000 0.444 143 Y N 5.088 125.462 120.300 0.123 0.000 2.667 143 Y HA 0.071 4.621 4.550 -0.001 0.000 0.340 143 Y C -0.618 175.379 175.900 0.163 0.000 1.303 143 Y CA -0.218 57.974 58.100 0.153 0.000 1.769 143 Y CB -0.853 37.679 38.460 0.120 0.000 1.804 143 Y HN 0.497 nan 8.280 nan 0.000 0.451 144 N N 0.558 119.283 118.700 0.042 0.000 3.439 144 N HA 0.402 5.140 4.740 -0.003 0.000 0.313 144 N C -2.315 173.308 175.510 0.189 0.000 1.598 144 N CA -1.007 52.070 53.050 0.046 0.000 0.830 144 N CB 1.307 39.845 38.487 0.085 0.000 1.849 144 N HN 0.083 nan 8.380 nan 0.000 0.598 145 Y N -0.751 119.578 120.300 0.049 0.000 2.424 145 Y HA 0.414 4.961 4.550 -0.005 0.000 0.323 145 Y C -1.419 174.535 175.900 0.089 0.000 1.174 145 Y CA -0.746 57.418 58.100 0.107 0.000 1.060 145 Y CB 1.594 40.118 38.460 0.107 0.000 1.314 145 Y HN 0.526 nan 8.280 nan 0.000 0.439 146 N N 2.126 120.773 118.700 -0.089 0.000 2.515 146 N HA 0.288 5.026 4.740 -0.003 0.000 0.279 146 N C -0.696 174.756 175.510 -0.097 0.000 1.164 146 N CA -0.257 52.712 53.050 -0.135 0.000 0.982 146 N CB 1.572 39.857 38.487 -0.336 0.000 1.170 146 N HN 0.484 nan 8.380 nan 0.000 0.474 147 S N 0.626 116.234 115.700 -0.154 0.000 2.564 147 S HA 0.208 4.676 4.470 -0.003 0.000 0.278 147 S C -0.559 173.849 174.600 -0.321 0.000 1.333 147 S CA -0.105 58.055 58.200 -0.066 0.000 1.048 147 S CB 0.056 63.244 63.200 -0.019 0.000 0.900 147 S HN 0.452 nan 8.310 nan 0.000 0.505 148 H N 0.778 119.883 119.070 0.059 0.000 2.865 148 H HA 0.359 4.918 4.556 0.005 0.000 0.362 148 H C -0.758 174.536 175.328 -0.057 0.000 1.114 148 H CA -0.812 55.223 56.048 -0.021 0.000 1.208 148 H CB 1.149 30.875 29.762 -0.060 0.000 1.727 148 H HN 0.592 nan 8.280 nan 0.000 0.534 149 N N 0.811 119.481 118.700 -0.050 0.000 2.489 149 N HA 0.597 5.335 4.740 -0.003 0.000 0.284 149 N C -1.219 173.993 175.510 -0.498 0.000 1.158 149 N CA -0.835 52.066 53.050 -0.249 0.000 0.965 149 N CB 1.929 40.089 38.487 -0.544 0.000 1.195 149 N HN 0.105 nan 8.380 nan 0.000 0.506 150 V N 1.535 121.096 119.914 -0.588 0.000 2.638 150 V HA 0.271 4.389 4.120 -0.003 0.000 0.306 150 V C -1.456 174.309 176.094 -0.548 0.000 1.052 150 V CA -0.678 61.261 62.300 -0.602 0.000 0.885 150 V CB 0.909 32.324 31.823 -0.680 0.000 0.999 150 V HN 0.601 nan 8.190 nan 0.000 0.424 151 Y N 4.929 125.254 120.300 0.042 0.000 2.434 151 Y HA 0.500 5.043 4.550 -0.012 0.000 0.341 151 Y C 0.394 176.292 175.900 -0.003 0.000 0.965 151 Y CA -0.894 57.234 58.100 0.048 0.000 1.205 151 Y CB 0.715 39.199 38.460 0.039 0.000 1.121 151 Y HN 0.339 nan 8.280 nan 0.000 0.507 152 I N 5.867 126.405 120.570 -0.054 0.000 2.441 152 I HA 0.257 4.425 4.170 -0.003 0.000 0.287 152 I C 0.130 176.192 176.117 -0.092 0.000 1.049 152 I CA -0.344 60.877 61.300 -0.132 0.000 1.381 152 I CB 0.634 38.407 38.000 -0.380 0.000 1.409 152 I HN 0.711 nan 8.210 nan 0.000 0.523 153 M N 5.033 124.618 119.600 -0.024 0.000 2.530 153 M HA 0.817 5.295 4.480 -0.003 0.000 0.307 153 M C -0.640 175.636 176.300 -0.040 0.000 1.161 153 M CA -0.678 54.621 55.300 -0.001 0.000 0.903 153 M CB 2.227 34.845 32.600 0.031 0.000 1.711 153 M HN 0.490 nan 8.290 nan 0.000 0.451 154 A N 1.595 124.406 122.820 -0.015 0.000 2.445 154 A HA 0.287 4.605 4.320 -0.003 0.000 0.242 154 A C -0.517 177.032 177.584 -0.059 0.000 1.075 154 A CA 0.087 52.093 52.037 -0.052 0.000 0.777 154 A CB 0.022 19.022 19.000 -0.000 0.000 1.013 154 A HN 0.853 nan 8.150 nan 0.000 0.493 155 D N 1.362 121.703 120.400 -0.099 0.000 2.400 155 D HA 0.273 4.911 4.640 -0.003 0.000 0.272 155 D C 0.743 177.009 176.300 -0.056 0.000 1.220 155 D CA -0.374 53.584 54.000 -0.069 0.000 0.897 155 D CB 0.544 41.290 40.800 -0.090 0.000 1.134 155 D HN 0.478 nan 8.370 nan 0.000 0.507 156 K N 0.490 120.874 120.400 -0.027 0.000 2.074 156 K HA -0.155 4.163 4.320 -0.003 0.000 0.209 156 K C 1.809 178.408 176.600 -0.002 0.000 1.048 156 K CA 1.499 57.780 56.287 -0.010 0.000 0.926 156 K CB 0.232 32.733 32.500 0.003 0.000 0.713 156 K HN 0.393 nan 8.250 nan 0.000 0.444 157 Q N -0.029 119.770 119.800 -0.002 0.000 2.234 157 Q HA -0.116 4.222 4.340 -0.003 0.000 0.206 157 Q C 0.929 176.934 176.000 0.008 0.000 0.980 157 Q CA 1.145 56.951 55.803 0.005 0.000 0.869 157 Q CB 0.153 28.895 28.738 0.006 0.000 0.912 157 Q HN 0.139 nan 8.270 nan 0.000 0.436 158 K N 0.413 120.812 120.400 -0.002 0.000 2.440 158 K HA 0.052 4.370 4.320 -0.003 0.000 0.206 158 K C -0.179 176.428 176.600 0.013 0.000 1.025 158 K CA -0.194 56.097 56.287 0.007 0.000 1.135 158 K CB 0.385 32.885 32.500 0.000 0.000 0.856 158 K HN 0.075 nan 8.250 nan 0.000 0.502 159 N N 0.837 119.546 118.700 0.015 0.000 2.727 159 N HA -0.195 4.543 4.740 -0.003 0.000 0.249 159 N C -0.510 175.032 175.510 0.052 0.000 1.048 159 N CA 1.149 54.228 53.050 0.047 0.000 0.714 159 N CB -0.890 37.645 38.487 0.080 0.000 0.959 159 N HN 0.518 nan 8.380 nan 0.000 0.544 160 G N -1.246 107.483 108.800 -0.118 0.000 2.677 160 G HA2 0.642 4.600 3.960 -0.003 0.000 0.283 160 G HA3 0.642 4.600 3.960 -0.003 0.000 0.283 160 G C -0.944 173.565 174.900 -0.651 0.000 1.221 160 G CA -0.276 44.543 45.100 -0.468 0.000 0.851 160 G HN 0.715 nan 8.290 nan 0.000 0.504 161 I N -2.371 117.741 120.570 -0.763 0.000 2.969 161 I HA 0.855 5.023 4.170 -0.003 0.000 0.307 161 I C -1.116 174.858 176.117 -0.239 0.000 1.149 161 I CA -1.271 59.725 61.300 -0.506 0.000 1.008 161 I CB 2.601 40.191 38.000 -0.685 0.000 1.232 161 I HN 0.470 nan 8.210 nan 0.000 0.435 162 K N 3.057 123.394 120.400 -0.106 0.000 2.328 162 K HA 0.877 5.195 4.320 -0.003 0.000 0.246 162 K C -1.492 175.138 176.600 0.051 0.000 0.955 162 K CA -0.985 55.301 56.287 -0.002 0.000 0.817 162 K CB 2.782 35.301 32.500 0.033 0.000 1.208 162 K HN 0.462 nan 8.250 nan 0.000 0.432 163 V N 0.668 120.652 119.914 0.116 0.000 2.638 163 V HA 0.448 4.566 4.120 -0.003 0.000 0.306 163 V C -0.969 175.217 176.094 0.154 0.000 1.052 163 V CA -0.904 61.506 62.300 0.184 0.000 0.885 163 V CB 1.700 33.687 31.823 0.273 0.000 0.999 163 V HN 0.934 nan 8.190 nan 0.000 0.424 164 N N 3.819 122.600 118.700 0.135 0.000 2.296 164 N HA 0.729 5.467 4.740 -0.003 0.000 0.294 164 N C -1.602 173.971 175.510 0.105 0.000 1.033 164 N CA -0.283 52.709 53.050 -0.096 0.000 0.839 164 N CB 2.784 41.108 38.487 -0.273 0.000 1.395 164 N HN 0.670 nan 8.380 nan 0.000 0.479 165 F N -0.048 119.799 119.950 -0.172 0.000 2.668 165 F HA 0.576 5.101 4.527 -0.003 0.000 0.309 165 F C -1.493 174.204 175.800 -0.171 0.000 1.117 165 F CA -1.056 56.873 58.000 -0.118 0.000 0.951 165 F CB 1.088 40.002 39.000 -0.142 0.000 1.323 165 F HN 0.148 nan 8.300 nan 0.000 0.451 166 K N 2.635 123.055 120.400 0.033 0.000 2.244 166 K HA 0.615 4.933 4.320 -0.003 0.000 0.260 166 K C -1.280 175.251 176.600 -0.115 0.000 0.951 166 K CA -0.818 55.425 56.287 -0.074 0.000 0.826 166 K CB 2.197 34.680 32.500 -0.029 0.000 1.108 166 K HN 0.438 nan 8.250 nan 0.000 0.433 167 I N 3.028 123.438 120.570 -0.267 0.000 2.392 167 I HA 0.306 4.474 4.170 -0.003 0.000 0.295 167 I C -0.099 175.824 176.117 -0.324 0.000 0.985 167 I CA -0.906 60.050 61.300 -0.573 0.000 1.221 167 I CB 1.471 39.116 38.000 -0.591 0.000 1.366 167 I HN 0.467 nan 8.210 nan 0.000 0.467 168 R N 4.901 125.314 120.500 -0.145 0.000 2.265 168 R HA 0.380 4.718 4.340 -0.003 0.000 0.328 168 R C -0.610 175.555 176.300 -0.225 0.000 0.969 168 R CA -0.475 55.570 56.100 -0.092 0.000 0.832 168 R CB 0.663 30.983 30.300 0.032 0.000 1.139 168 R HN 0.375 nan 8.270 nan 0.000 0.457 169 H N 2.295 121.366 119.070 0.002 0.000 2.640 169 H HA 0.214 4.770 4.556 -0.000 0.000 0.297 169 H C -0.293 175.044 175.328 0.016 0.000 1.073 169 H CA -0.797 55.243 56.048 -0.013 0.000 1.305 169 H CB 0.816 30.609 29.762 0.053 0.000 1.404 169 H HN 0.398 nan 8.280 nan 0.000 0.459 170 N N 3.210 121.971 118.700 0.102 0.000 2.454 170 N HA 0.043 4.782 4.740 -0.003 0.000 0.260 170 N C 0.272 175.839 175.510 0.096 0.000 1.218 170 N CA 0.232 53.328 53.050 0.078 0.000 0.904 170 N CB 0.784 39.304 38.487 0.055 0.000 1.065 170 N HN 0.461 nan 8.380 nan 0.000 0.462 171 I N 0.826 121.442 120.570 0.077 0.000 2.498 171 I HA 0.109 4.277 4.170 -0.003 0.000 0.301 171 I C 1.376 177.527 176.117 0.056 0.000 0.984 171 I CA -0.716 60.624 61.300 0.067 0.000 1.204 171 I CB 1.309 39.343 38.000 0.057 0.000 1.362 171 I HN 0.610 nan 8.210 nan 0.000 0.471 172 E N 2.614 122.847 120.200 0.055 0.000 2.404 172 E HA -0.218 4.130 4.350 -0.003 0.000 0.211 172 E C -0.323 176.299 176.600 0.036 0.000 1.289 172 E CA 0.730 57.158 56.400 0.046 0.000 1.015 172 E CB -0.653 29.075 29.700 0.046 0.000 0.999 172 E HN 0.793 nan 8.360 nan 0.000 0.573 173 D N -2.592 117.828 120.400 0.034 0.000 2.475 173 D HA 0.109 4.747 4.640 -0.003 0.000 0.306 173 D C 1.162 177.477 176.300 0.026 0.000 1.304 173 D CA 0.148 54.165 54.000 0.027 0.000 0.862 173 D CB -0.077 40.737 40.800 0.024 0.000 1.306 173 D HN 0.203 nan 8.370 nan 0.000 0.494 174 G N 0.036 108.854 108.800 0.029 0.000 2.194 174 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.236 174 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.236 174 G C 0.401 175.317 174.900 0.026 0.000 0.987 174 G CA 0.180 45.295 45.100 0.026 0.000 0.635 174 G HN 0.534 nan 8.290 nan 0.000 0.520 175 S N -0.313 115.404 115.700 0.030 0.000 2.589 175 S HA 0.573 5.041 4.470 -0.003 0.000 0.265 175 S C 0.618 175.243 174.600 0.042 0.000 1.342 175 S CA 0.346 58.565 58.200 0.032 0.000 1.005 175 S CB 1.050 64.270 63.200 0.034 0.000 0.909 175 S HN 1.603 nan 8.310 nan 0.000 0.555 176 V N 1.951 121.891 119.914 0.044 0.000 2.680 176 V HA 0.687 4.805 4.120 -0.003 0.000 0.309 176 V C -0.737 175.404 176.094 0.078 0.000 1.052 176 V CA -1.065 61.270 62.300 0.058 0.000 0.908 176 V CB 1.596 33.443 31.823 0.040 0.000 1.001 176 V HN 0.751 nan 8.190 nan 0.000 0.431 177 Q N 3.519 123.393 119.800 0.123 0.000 2.331 177 Q HA 0.588 4.926 4.340 -0.003 0.000 0.257 177 Q C -1.054 175.058 176.000 0.187 0.000 0.957 177 Q CA -0.169 55.735 55.803 0.168 0.000 0.923 177 Q CB 1.121 29.984 28.738 0.209 0.000 1.212 177 Q HN 0.884 nan 8.270 nan 0.000 0.443 178 L N 2.565 123.866 121.223 0.130 0.000 2.395 178 L HA 0.704 5.042 4.340 -0.003 0.000 0.269 178 L C -0.189 176.722 176.870 0.069 0.000 1.133 178 L CA -0.730 54.151 54.840 0.067 0.000 0.812 178 L CB 1.204 43.279 42.059 0.027 0.000 1.125 178 L HN 0.802 nan 8.230 nan 0.000 0.452 179 A N 1.725 124.507 122.820 -0.064 0.000 2.605 179 A HA 0.316 4.634 4.320 -0.003 0.000 0.293 179 A C -1.065 176.394 177.584 -0.207 0.000 1.216 179 A CA -0.566 51.273 52.037 -0.330 0.000 0.742 179 A CB 0.582 19.416 19.000 -0.277 0.000 1.170 179 A HN 0.613 nan 8.150 nan 0.000 0.443 180 D N 1.569 121.852 120.400 -0.195 0.000 2.325 180 D HA 0.339 4.977 4.640 -0.003 0.000 0.251 180 D C -0.478 175.688 176.300 -0.223 0.000 1.196 180 D CA 0.518 54.450 54.000 -0.113 0.000 0.866 180 D CB 0.230 41.078 40.800 0.078 0.000 1.101 180 D HN 0.538 nan 8.370 nan 0.000 0.476 181 H N 2.970 121.622 119.070 -0.696 0.000 2.552 181 H HA 0.308 4.863 4.556 -0.001 0.000 0.311 181 H C -0.716 174.087 175.328 -0.875 0.000 1.071 181 H CA -0.202 55.350 56.048 -0.826 0.000 1.307 181 H CB 0.394 29.171 29.762 -1.641 0.000 1.416 181 H HN 0.318 nan 8.280 nan 0.000 0.464 182 Y N 1.508 121.740 120.300 -0.112 0.000 2.352 182 Y HA 0.366 4.916 4.550 -0.000 0.000 0.339 182 Y C 0.129 176.033 175.900 0.007 0.000 0.992 182 Y CA -0.701 57.393 58.100 -0.009 0.000 1.100 182 Y CB 1.645 40.147 38.460 0.070 0.000 1.192 182 Y HN 0.538 nan 8.280 nan 0.000 0.458 183 Q N 2.796 122.688 119.800 0.154 0.000 2.315 183 Q HA 0.489 4.827 4.340 -0.003 0.000 0.273 183 Q C -1.867 174.213 176.000 0.134 0.000 1.053 183 Q CA -0.826 55.069 55.803 0.154 0.000 0.817 183 Q CB 2.331 31.194 28.738 0.207 0.000 1.326 183 Q HN 0.820 nan 8.270 nan 0.000 0.423 184 Q N 2.047 121.917 119.800 0.116 0.000 2.347 184 Q HA 0.500 4.838 4.340 -0.003 0.000 0.271 184 Q C -1.683 174.366 176.000 0.081 0.000 1.064 184 Q CA -0.700 55.143 55.803 0.068 0.000 0.800 184 Q CB 2.055 30.830 28.738 0.062 0.000 1.304 184 Q HN 0.617 nan 8.270 nan 0.000 0.438 185 N N 0.476 119.177 118.700 0.002 0.000 2.238 185 N HA 0.621 5.359 4.740 -0.003 0.000 0.302 185 N C -1.626 173.894 175.510 0.017 0.000 1.072 185 N CA -0.459 52.628 53.050 0.062 0.000 0.792 185 N CB 2.225 40.711 38.487 -0.003 0.000 1.425 185 N HN 0.544 nan 8.380 nan 0.000 0.478 186 T N -1.906 112.788 114.554 0.234 0.000 2.916 186 T HA 0.599 4.947 4.350 -0.003 0.000 0.305 186 T C -3.122 171.820 174.700 0.404 0.000 1.119 186 T CA -2.136 60.131 62.100 0.279 0.000 1.008 186 T CB 1.958 70.916 68.868 0.151 0.000 1.129 186 T HN 0.066 nan 8.240 nan 0.000 0.480 187 P HA 0.295 nan 4.420 nan 0.000 0.267 187 P C 0.673 178.088 177.300 0.191 0.000 1.200 187 P CA -0.352 62.905 63.100 0.262 0.000 0.772 187 P CB 0.569 32.368 31.700 0.166 0.000 0.855 188 I N 0.707 121.371 120.570 0.156 0.000 2.406 188 I HA -0.023 4.145 4.170 -0.003 0.000 0.249 188 I C 1.642 177.807 176.117 0.079 0.000 1.122 188 I CA 1.027 62.391 61.300 0.107 0.000 1.431 188 I CB -0.566 37.484 38.000 0.082 0.000 1.087 188 I HN 0.434 nan 8.210 nan 0.000 0.424 189 G N -0.284 108.558 108.800 0.070 0.000 2.621 189 G HA2 -0.021 3.937 3.960 -0.003 0.000 0.271 189 G HA3 -0.021 3.937 3.960 -0.003 0.000 0.271 189 G C -0.018 174.913 174.900 0.052 0.000 1.236 189 G CA -0.023 45.108 45.100 0.050 0.000 0.958 189 G HN 0.218 nan 8.290 nan 0.000 0.512 190 D N -1.753 118.670 120.400 0.038 0.000 2.379 190 D HA 0.184 4.822 4.640 -0.003 0.000 0.208 190 D C 1.469 177.786 176.300 0.028 0.000 1.065 190 D CA 0.470 54.491 54.000 0.035 0.000 0.848 190 D CB -0.039 40.777 40.800 0.027 0.000 0.949 190 D HN 0.516 nan 8.370 nan 0.000 0.509 191 G N 0.383 109.196 108.800 0.022 0.000 2.599 191 G HA2 0.401 4.359 3.960 -0.003 0.000 0.264 191 G HA3 0.401 4.359 3.960 -0.003 0.000 0.264 191 G C -2.185 172.723 174.900 0.013 0.000 1.200 191 G CA -0.954 44.153 45.100 0.012 0.000 0.896 191 G HN 0.073 nan 8.290 nan 0.000 0.536 192 P HA 0.259 nan 4.420 nan 0.000 0.267 192 P C -0.167 177.129 177.300 -0.007 0.000 1.200 192 P CA -0.092 63.010 63.100 0.004 0.000 0.772 192 P CB 0.982 32.679 31.700 -0.005 0.000 0.855 193 V N 0.111 120.029 119.914 0.007 0.000 3.078 193 V HA 0.481 4.599 4.120 -0.003 0.000 0.311 193 V C -0.461 175.642 176.094 0.014 0.000 1.138 193 V CA -1.306 60.983 62.300 -0.017 0.000 1.007 193 V CB 1.594 33.431 31.823 0.024 0.000 1.045 193 V HN 0.229 nan 8.190 nan 0.000 0.432 194 L N 2.627 123.839 121.223 -0.018 0.000 2.410 194 L HA 0.345 4.683 4.340 -0.003 0.000 0.273 194 L C -0.268 176.670 176.870 0.114 0.000 1.152 194 L CA -0.022 54.821 54.840 0.005 0.000 0.855 194 L CB 0.528 42.543 42.059 -0.074 0.000 1.129 194 L HN 0.488 nan 8.230 nan 0.000 0.463 195 L N 5.985 127.246 121.223 0.064 0.000 2.295 195 L HA 0.404 4.742 4.340 -0.003 0.000 0.281 195 L C -1.879 175.044 176.870 0.089 0.000 1.018 195 L CA -1.721 53.159 54.840 0.068 0.000 0.841 195 L CB 1.498 43.582 42.059 0.041 0.000 1.218 195 L HN 0.414 nan 8.230 nan 0.000 0.424 196 P HA 0.176 nan 4.420 nan 0.000 0.274 196 P C -0.912 176.571 177.300 0.305 0.000 1.246 196 P CA -0.451 62.853 63.100 0.340 0.000 0.795 196 P CB 1.200 33.134 31.700 0.391 0.000 1.006 197 D N 0.216 120.824 120.400 0.346 0.000 2.340 197 D HA 0.161 4.799 4.640 -0.003 0.000 0.251 197 D C 0.191 176.570 176.300 0.131 0.000 1.080 197 D CA -0.227 53.848 54.000 0.125 0.000 0.971 197 D CB 0.185 41.008 40.800 0.039 0.000 1.137 197 D HN 0.238 nan 8.370 nan 0.000 0.475 198 N N 1.636 120.401 118.700 0.108 0.000 2.356 198 N HA 0.028 4.766 4.740 -0.003 0.000 0.252 198 N C 0.165 175.791 175.510 0.194 0.000 1.241 198 N CA 0.590 53.718 53.050 0.129 0.000 0.861 198 N CB 0.167 38.712 38.487 0.096 0.000 1.075 198 N HN 0.481 nan 8.380 nan 0.000 0.461 199 H N -0.854 118.267 119.070 0.086 0.000 2.905 199 H HA 0.423 4.976 4.556 -0.005 0.000 0.280 199 H C -1.273 174.159 175.328 0.173 0.000 1.445 199 H CA -0.857 55.224 56.048 0.055 0.000 1.165 199 H CB 0.724 30.423 29.762 -0.105 0.000 1.857 199 H HN 0.529 nan 8.280 nan 0.000 0.567 200 Y N -0.442 119.875 120.300 0.028 0.000 2.609 200 Y HA 0.701 5.250 4.550 -0.002 0.000 0.342 200 Y C -1.712 174.122 175.900 -0.111 0.000 1.058 200 Y CA -1.464 56.529 58.100 -0.179 0.000 1.055 200 Y CB 1.495 39.742 38.460 -0.357 0.000 1.292 200 Y HN 0.516 nan 8.280 nan 0.000 0.476 201 L N 2.562 123.799 121.223 0.024 0.000 2.307 201 L HA 0.572 4.910 4.340 -0.003 0.000 0.284 201 L C -0.493 176.451 176.870 0.124 0.000 1.023 201 L CA -0.898 53.928 54.840 -0.024 0.000 0.810 201 L CB 2.008 44.080 42.059 0.020 0.000 1.231 201 L HN 0.729 nan 8.230 nan 0.000 0.423 202 S N 1.816 117.550 115.700 0.056 0.000 2.457 202 S HA 0.557 5.025 4.470 -0.003 0.000 0.289 202 S C -0.964 173.618 174.600 -0.029 0.000 1.163 202 S CA -0.401 57.856 58.200 0.094 0.000 1.078 202 S CB 0.619 63.894 63.200 0.124 0.000 0.987 202 S HN 0.234 nan 8.310 nan 0.000 0.482 203 Y N 1.683 121.990 120.300 0.011 0.000 2.429 203 Y HA 0.518 5.063 4.550 -0.007 0.000 0.342 203 Y C 0.147 176.102 175.900 0.092 0.000 1.004 203 Y CA -0.710 57.415 58.100 0.042 0.000 1.075 203 Y CB 1.673 40.138 38.460 0.009 0.000 1.214 203 Y HN 0.538 nan 8.280 nan 0.000 0.455 204 Q N 1.134 121.092 119.800 0.264 0.000 2.359 204 Q HA 0.726 5.064 4.340 -0.003 0.000 0.274 204 Q C -1.484 174.679 176.000 0.271 0.000 1.074 204 Q CA -0.899 55.051 55.803 0.246 0.000 0.810 204 Q CB 2.594 31.443 28.738 0.186 0.000 1.342 204 Q HN 0.516 nan 8.270 nan 0.000 0.427 205 S N 0.716 116.563 115.700 0.244 0.000 2.571 205 S HA 0.884 5.352 4.470 -0.003 0.000 0.284 205 S C -1.432 173.259 174.600 0.151 0.000 1.128 205 S CA -0.808 57.481 58.200 0.147 0.000 0.970 205 S CB 1.688 64.868 63.200 -0.035 0.000 1.039 205 S HN 0.655 nan 8.310 nan 0.000 0.485 206 A N 3.328 126.213 122.820 0.107 0.000 2.371 206 A HA 0.848 5.166 4.320 -0.003 0.000 0.311 206 A C -1.043 176.558 177.584 0.029 0.000 1.068 206 A CA -0.679 51.410 52.037 0.086 0.000 0.744 206 A CB 0.746 19.810 19.000 0.107 0.000 1.239 206 A HN 0.773 nan 8.150 nan 0.000 0.435 207 L N 2.188 123.392 121.223 -0.031 0.000 2.329 207 L HA 0.766 5.104 4.340 -0.003 0.000 0.279 207 L C 0.396 177.277 176.870 0.019 0.000 1.014 207 L CA -0.445 54.316 54.840 -0.131 0.000 0.814 207 L CB 1.906 43.605 42.059 -0.599 0.000 1.257 207 L HN 0.945 nan 8.230 nan 0.000 0.424 208 S N 1.441 117.233 115.700 0.153 0.000 2.752 208 S HA 0.703 5.171 4.470 -0.003 0.000 0.284 208 S C -1.259 173.460 174.600 0.199 0.000 1.189 208 S CA -1.120 57.218 58.200 0.230 0.000 0.835 208 S CB 2.646 65.917 63.200 0.119 0.000 1.192 208 S HN 0.418 nan 8.310 nan 0.000 0.506 209 K N 0.301 120.778 120.400 0.128 0.000 2.444 209 K HA 0.539 4.857 4.320 -0.003 0.000 0.252 209 K C -1.828 174.898 176.600 0.209 0.000 0.993 209 K CA -0.548 55.820 56.287 0.135 0.000 0.847 209 K CB 1.818 34.314 32.500 -0.007 0.000 1.340 209 K HN 0.762 nan 8.250 nan 0.000 0.446 210 D N 1.840 122.444 120.400 0.340 0.000 2.303 210 D HA 0.267 4.905 4.640 -0.003 0.000 0.236 210 D C -1.852 174.448 176.300 -0.000 0.000 1.068 210 D CA -2.178 51.846 54.000 0.041 0.000 0.830 210 D CB 1.668 42.374 40.800 -0.156 0.000 1.109 210 D HN 0.007 nan 8.370 nan 0.000 0.496 211 P HA -0.035 nan 4.420 nan 0.000 0.222 211 P C 0.572 177.849 177.300 -0.037 0.000 1.147 211 P CA 0.675 63.772 63.100 -0.006 0.000 0.790 211 P CB 0.411 32.109 31.700 -0.004 0.000 0.780 212 N N -0.784 117.875 118.700 -0.069 0.000 2.353 212 N HA -0.019 4.719 4.740 -0.003 0.000 0.185 212 N C 0.394 175.832 175.510 -0.119 0.000 1.098 212 N CA 0.417 53.420 53.050 -0.078 0.000 0.872 212 N CB -0.162 38.282 38.487 -0.072 0.000 0.970 212 N HN 0.185 nan 8.380 nan 0.000 0.467 213 E N 1.375 121.453 120.200 -0.203 0.000 2.105 213 E HA 0.124 4.472 4.350 -0.003 0.000 0.285 213 E C 0.433 176.919 176.600 -0.190 0.000 1.055 213 E CA -0.116 56.095 56.400 -0.315 0.000 0.843 213 E CB 0.530 29.766 29.700 -0.774 0.000 1.067 213 E HN -0.189 nan 8.360 nan 0.000 0.398 214 K N 3.448 123.789 120.400 -0.097 0.000 2.400 214 K HA 0.141 4.459 4.320 -0.003 0.000 0.194 214 K C 0.196 176.808 176.600 0.021 0.000 1.033 214 K CA 0.250 56.524 56.287 -0.022 0.000 1.021 214 K CB 0.164 32.653 32.500 -0.017 0.000 0.808 214 K HN 0.389 nan 8.250 nan 0.000 0.505 215 R N 1.296 121.803 120.500 0.012 0.000 2.528 215 R HA 0.108 4.446 4.340 -0.003 0.000 0.271 215 R C -0.083 176.349 176.300 0.220 0.000 1.056 215 R CA -0.640 55.514 56.100 0.089 0.000 1.117 215 R CB 0.403 30.747 30.300 0.073 0.000 1.085 215 R HN -0.090 nan 8.270 nan 0.000 0.530 216 D N 1.674 122.229 120.400 0.260 0.000 2.390 216 D HA 0.044 4.682 4.640 -0.003 0.000 0.249 216 D C -0.517 176.062 176.300 0.465 0.000 1.144 216 D CA 0.621 54.839 54.000 0.363 0.000 0.880 216 D CB 0.456 41.476 40.800 0.368 0.000 1.182 216 D HN 0.564 nan 8.370 nan 0.000 0.451 217 H N 1.260 120.329 119.070 -0.002 0.000 2.917 217 H HA 0.476 5.030 4.556 -0.003 0.000 0.299 217 H C -1.712 172.940 175.328 -1.126 0.000 1.418 217 H CA -1.073 54.671 56.048 -0.508 0.000 1.138 217 H CB 0.724 30.350 29.762 -0.227 0.000 1.830 217 H HN 0.450 nan 8.280 nan 0.000 0.514 218 M N 2.153 121.162 119.600 -0.986 0.000 2.294 218 M HA 0.423 4.901 4.480 -0.003 0.000 0.280 218 M C -2.182 174.032 176.300 -0.143 0.000 1.085 218 M CA -0.665 54.253 55.300 -0.637 0.000 0.969 218 M CB 2.051 34.267 32.600 -0.641 0.000 1.770 218 M HN 0.394 nan 8.290 nan 0.000 0.485 219 V N 5.049 124.947 119.914 -0.026 0.000 2.427 219 V HA 0.635 4.753 4.120 -0.003 0.000 0.286 219 V C -0.998 175.114 176.094 0.031 0.000 1.034 219 V CA -0.689 61.606 62.300 -0.007 0.000 0.893 219 V CB 1.646 33.482 31.823 0.022 0.000 0.982 219 V HN 0.745 nan 8.190 nan 0.000 0.452 220 L N 6.343 127.576 121.223 0.017 0.000 2.409 220 L HA 0.726 5.064 4.340 -0.003 0.000 0.272 220 L C -1.223 175.638 176.870 -0.015 0.000 0.980 220 L CA -0.384 54.491 54.840 0.060 0.000 0.826 220 L CB 1.664 43.862 42.059 0.231 0.000 1.268 220 L HN 0.615 nan 8.230 nan 0.000 0.407 221 L N 4.563 125.776 121.223 -0.016 0.000 2.325 221 L HA 0.660 4.998 4.340 -0.003 0.000 0.281 221 L C -0.930 175.897 176.870 -0.071 0.000 1.004 221 L CA 0.242 55.034 54.840 -0.081 0.000 0.823 221 L CB 1.402 43.456 42.059 -0.009 0.000 1.236 221 L HN 0.712 nan 8.230 nan 0.000 0.415 222 E N 4.251 124.317 120.200 -0.225 0.000 2.317 222 E HA 0.487 4.835 4.350 -0.003 0.000 0.270 222 E C -1.734 174.624 176.600 -0.405 0.000 0.885 222 E CA -0.572 55.755 56.400 -0.122 0.000 0.760 222 E CB 2.486 32.178 29.700 -0.013 0.000 1.227 222 E HN 0.405 nan 8.360 nan 0.000 0.434 223 F N 0.556 120.499 119.950 -0.012 0.000 2.556 223 F HA 0.486 5.013 4.527 0.001 0.000 0.314 223 F C -0.463 175.236 175.800 -0.168 0.000 1.106 223 F CA -0.886 57.082 58.000 -0.053 0.000 0.911 223 F CB 1.929 40.918 39.000 -0.020 0.000 1.190 223 F HN 0.059 nan 8.300 nan 0.000 0.448 224 V N 1.883 121.753 119.914 -0.073 0.000 2.612 224 V HA 0.578 4.696 4.120 -0.003 0.000 0.301 224 V C -0.872 175.100 176.094 -0.203 0.000 1.059 224 V CA -0.647 61.426 62.300 -0.379 0.000 0.886 224 V CB 2.199 33.616 31.823 -0.676 0.000 1.007 224 V HN 0.823 nan 8.190 nan 0.000 0.426 225 T N 3.258 117.690 114.554 -0.203 0.000 2.848 225 T HA 0.728 5.076 4.350 -0.003 0.000 0.285 225 T C 0.073 174.597 174.700 -0.293 0.000 0.995 225 T CA -0.351 61.637 62.100 -0.186 0.000 0.970 225 T CB 1.870 70.673 68.868 -0.109 0.000 0.976 225 T HN 0.970 nan 8.240 nan 0.000 0.441 226 A N 2.201 124.744 122.820 -0.463 0.000 2.425 226 A HA 0.803 5.122 4.320 -0.003 0.000 0.249 226 A C 0.417 177.698 177.584 -0.504 0.000 1.084 226 A CA -0.122 51.537 52.037 -0.630 0.000 0.781 226 A CB -0.128 18.076 19.000 -1.327 0.000 1.019 226 A HN 1.296 nan 8.150 nan 0.000 0.490 227 A N 0.350 122.781 122.820 -0.649 0.000 2.515 227 A HA 0.819 5.137 4.320 -0.003 0.000 0.299 227 A C 0.699 177.822 177.584 -0.768 0.000 1.179 227 A CA -0.032 51.615 52.037 -0.650 0.000 0.656 227 A CB 0.063 18.719 19.000 -0.573 0.000 1.306 227 A HN 2.610 nan 8.150 nan 0.000 0.459 228 G N -1.544 107.033 108.800 -0.372 0.000 2.194 228 G HA2 -0.107 3.852 3.960 -0.003 0.000 0.236 228 G HA3 -0.107 3.852 3.960 -0.003 0.000 0.236 228 G C -0.113 174.820 174.900 0.054 0.000 0.987 228 G CA 0.299 45.395 45.100 -0.006 0.000 0.635 228 G HN 1.083 nan 8.290 nan 0.000 0.520 229 I N 2.445 123.005 120.570 -0.016 0.000 2.355 229 I HA 0.492 4.660 4.170 -0.003 0.000 0.288 229 I C 0.980 177.145 176.117 0.081 0.000 0.999 229 I CA -0.141 61.166 61.300 0.012 0.000 1.163 229 I CB 1.780 39.732 38.000 -0.081 0.000 1.316 229 I HN 0.261 nan 8.210 nan 0.000 0.454 230 T N 0.000 114.592 114.554 0.064 0.000 3.816 230 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 230 T CA 0.000 62.121 62.100 0.036 0.000 1.349 230 T CB 0.000 68.884 68.868 0.027 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658