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 3mle_1_B DATA FIRST_RESID -3 DATA SEQUENCE FQGHMLFISA TNTNAGKTTC ARLLAQYCNA CGVKTILLKP IETGVNDAIN DATA SEQUENCE HSSDAHLFLQ DNRLLDRSLT LKDISFYRYH KVSAPLIAQQ EEDPNAPIDT DATA SEQUENCE DNLTQRLHNF TKTYDLVIVE GAGGLCVPIT LEENMLDFAL KLKAKMLLIS DATA SEQUENCE HDNLGLINDC LLNDFLLKSH QLDYKIAINL KGNNTAFHSI SLPYIELFNT DATA SEQUENCE RSNNPIVIFQ QSLKVLMSFA LKGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 F HA 0.000 nan 4.527 nan 0.000 0.279 -3 F C 0.000 175.788 175.800 -0.019 0.000 0.967 -3 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 -3 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 -2 Q N 0.599 120.530 119.800 0.220 0.000 2.304 -2 Q HA 0.623 4.963 4.340 0.000 0.000 0.270 -2 Q C -0.357 175.413 176.000 -0.384 0.000 1.035 -2 Q CA -0.540 55.255 55.803 -0.014 0.000 0.781 -2 Q CB 2.503 31.206 28.738 -0.058 0.000 1.261 -2 Q HN 1.144 nan 8.270 nan 0.000 0.444 -1 G N 1.573 110.198 108.800 -0.292 0.000 2.580 -1 G HA2 0.264 4.224 3.960 0.000 0.000 0.278 -1 G HA3 0.264 4.224 3.960 0.000 0.000 0.278 -1 G C -0.579 174.156 174.900 -0.276 0.000 1.212 -1 G CA -0.219 44.694 45.100 -0.312 0.000 0.939 -1 G HN 0.609 nan 8.290 nan 0.000 0.513 0 H N -0.778 118.252 119.070 -0.067 0.000 2.525 0 H HA 0.422 4.979 4.556 0.000 0.000 0.340 0 H C -0.459 174.856 175.328 -0.020 0.000 1.168 0 H CA -0.199 55.825 56.048 -0.039 0.000 1.247 0 H CB 1.950 31.668 29.762 -0.074 0.000 1.568 0 H HN 0.315 nan 8.280 nan 0.000 0.536 1 M N 2.905 122.571 119.600 0.109 0.000 2.259 1 M HA 0.234 4.714 4.480 0.000 0.000 0.304 1 M C -1.774 174.549 176.300 0.039 0.000 1.019 1 M CA -1.120 54.200 55.300 0.033 0.000 0.922 1 M CB 1.397 33.974 32.600 -0.039 0.000 1.600 1 M HN 0.280 nan 8.290 nan 0.000 0.433 2 L N 5.794 127.035 121.223 0.030 0.000 2.319 2 L HA 0.538 4.878 4.340 0.000 0.000 0.281 2 L C -1.793 175.130 176.870 0.089 0.000 1.005 2 L CA -0.081 54.804 54.840 0.075 0.000 0.828 2 L CB 1.188 43.292 42.059 0.075 0.000 1.227 2 L HN 0.680 nan 8.230 nan 0.000 0.415 3 F N 5.676 125.624 119.950 -0.002 0.000 2.396 3 F HA 0.572 5.100 4.527 0.000 0.000 0.343 3 F C -0.175 175.648 175.800 0.038 0.000 1.104 3 F CA -0.256 57.733 58.000 -0.018 0.000 1.161 3 F CB 0.739 39.704 39.000 -0.059 0.000 1.146 3 F HN 0.322 nan 8.300 nan 0.000 0.522 4 I N 5.358 125.880 120.570 -0.080 0.000 2.389 4 I HA 0.279 4.449 4.170 0.000 0.000 0.288 4 I C -0.324 175.838 176.117 0.074 0.000 0.999 4 I CA -0.250 61.080 61.300 0.050 0.000 1.129 4 I CB 1.584 39.574 38.000 -0.016 0.000 1.288 4 I HN 0.533 nan 8.210 nan 0.000 0.444 5 S N 4.263 120.099 115.700 0.228 0.000 2.841 5 S HA 0.974 5.444 4.470 0.000 0.000 0.318 5 S C -0.992 173.677 174.600 0.116 0.000 1.127 5 S CA -0.314 58.021 58.200 0.225 0.000 0.883 5 S CB 2.095 65.487 63.200 0.320 0.000 1.271 5 S HN 0.730 nan 8.310 nan 0.000 0.567 6 A N -0.111 122.766 122.820 0.094 0.000 2.588 6 A HA 0.599 4.920 4.320 0.000 0.000 0.290 6 A C 0.854 178.471 177.584 0.054 0.000 1.136 6 A CA 0.191 52.262 52.037 0.056 0.000 0.681 6 A CB 0.217 19.240 19.000 0.038 0.000 1.282 6 A HN 1.038 nan 8.150 nan 0.000 0.421 7 T N -1.018 113.566 114.554 0.049 0.000 2.788 7 T HA -0.003 4.347 4.350 0.000 0.000 0.268 7 T C 0.816 175.561 174.700 0.075 0.000 1.044 7 T CA 1.786 63.922 62.100 0.060 0.000 1.139 7 T CB -0.272 68.644 68.868 0.080 0.000 0.867 7 T HN 0.661 nan 8.240 nan 0.000 0.454 8 N N -1.079 117.669 118.700 0.079 0.000 3.364 8 N HA 0.226 4.966 4.740 0.000 0.000 0.294 8 N C -1.252 174.282 175.510 0.041 0.000 1.562 8 N CA -0.373 52.710 53.050 0.055 0.000 0.862 8 N CB 1.462 39.977 38.487 0.047 0.000 1.691 8 N HN 0.151 nan 8.380 nan 0.000 0.572 9 T N 0.353 114.922 114.554 0.025 0.000 2.856 9 T HA 0.097 4.447 4.350 0.000 0.000 0.306 9 T C 0.606 175.308 174.700 0.003 0.000 1.062 9 T CA 0.946 63.053 62.100 0.012 0.000 1.083 9 T CB -0.290 68.581 68.868 0.005 0.000 0.984 9 T HN 0.694 nan 8.240 nan 0.000 0.542 10 N N 0.839 119.534 118.700 -0.007 0.000 2.747 10 N HA -0.199 4.541 4.740 0.000 0.000 0.249 10 N C 0.469 175.974 175.510 -0.008 0.000 1.107 10 N CA 1.171 54.212 53.050 -0.016 0.000 0.707 10 N CB -1.235 37.238 38.487 -0.022 0.000 1.054 10 N HN 0.682 nan 8.380 nan 0.000 0.555 11 A N -0.860 121.962 122.820 0.003 0.000 2.140 11 A HA 0.631 4.951 4.320 0.000 0.000 0.209 11 A C 1.719 179.291 177.584 -0.020 0.000 1.181 11 A CA 1.257 53.309 52.037 0.025 0.000 0.824 11 A CB 0.158 19.187 19.000 0.048 0.000 0.879 11 A HN 1.420 nan 8.150 nan 0.000 0.480 12 G N -0.605 108.166 108.800 -0.049 0.000 2.200 12 G HA2 -0.152 3.808 3.960 0.000 0.000 0.145 12 G HA3 -0.152 3.808 3.960 0.000 0.000 0.145 12 G C 0.815 175.639 174.900 -0.128 0.000 1.021 12 G CA 0.405 45.447 45.100 -0.097 0.000 0.720 12 G HN 0.314 nan 8.290 nan 0.000 0.494 13 K N 0.081 120.432 120.400 -0.081 0.000 2.015 13 K HA -0.148 4.172 4.320 0.000 0.000 0.216 13 K C 2.550 179.130 176.600 -0.034 0.000 1.052 13 K CA 2.233 58.482 56.287 -0.063 0.000 0.937 13 K CB -0.394 32.092 32.500 -0.022 0.000 0.719 13 K HN 0.326 nan 8.250 nan 0.000 0.446 14 T N 0.533 115.077 114.554 -0.017 0.000 2.708 14 T HA -0.133 4.217 4.350 0.000 0.000 0.266 14 T C 2.027 176.774 174.700 0.079 0.000 1.037 14 T CA 1.836 63.964 62.100 0.047 0.000 1.146 14 T CB -0.426 68.396 68.868 -0.078 0.000 0.865 14 T HN 0.286 nan 8.240 nan 0.000 0.435 15 T N 1.260 115.809 114.554 -0.008 0.000 2.684 15 T HA -0.142 4.208 4.350 0.000 0.000 0.267 15 T C 2.325 176.994 174.700 -0.051 0.000 1.036 15 T CA 1.379 63.470 62.100 -0.015 0.000 1.148 15 T CB -0.684 68.157 68.868 -0.045 0.000 0.863 15 T HN 0.446 nan 8.240 nan 0.000 0.436 16 C N 1.499 120.664 119.300 -0.225 0.000 2.446 16 C HA 0.116 4.576 4.460 0.000 0.000 0.277 16 C C 3.179 178.116 174.990 -0.089 0.000 1.275 16 C CA 0.197 58.903 59.018 -0.520 0.000 1.727 16 C CB -1.467 25.530 27.740 -1.239 0.000 2.010 16 C HN 0.659 nan 8.230 nan 0.000 0.486 17 A N 0.940 123.738 122.820 -0.036 0.000 1.892 17 A HA -0.241 4.080 4.320 0.000 0.000 0.218 17 A C 2.236 179.834 177.584 0.023 0.000 1.188 17 A CA 1.779 53.831 52.037 0.026 0.000 0.631 17 A CB -0.569 18.473 19.000 0.071 0.000 0.822 17 A HN 0.678 nan 8.150 nan 0.000 0.447 18 R N -0.786 119.758 120.500 0.074 0.000 2.073 18 R HA -0.036 4.304 4.340 0.000 0.000 0.234 18 R C 2.161 178.518 176.300 0.095 0.000 1.134 18 R CA 1.438 57.577 56.100 0.065 0.000 0.952 18 R CB -0.586 29.787 30.300 0.121 0.000 0.850 18 R HN 0.512 nan 8.270 nan 0.000 0.433 19 L N 0.534 121.849 121.223 0.153 0.000 2.042 19 L HA -0.232 4.108 4.340 0.000 0.000 0.210 19 L C 2.424 179.423 176.870 0.214 0.000 1.076 19 L CA 0.860 55.826 54.840 0.210 0.000 0.749 19 L CB -0.402 41.858 42.059 0.335 0.000 0.893 19 L HN 0.201 nan 8.230 nan 0.000 0.432 20 L N -0.190 121.194 121.223 0.268 0.000 2.027 20 L HA -0.089 4.251 4.340 0.000 0.000 0.206 20 L C 2.619 179.575 176.870 0.144 0.000 1.074 20 L CA 2.010 56.971 54.840 0.202 0.000 0.745 20 L CB -0.821 41.387 42.059 0.248 0.000 0.898 20 L HN 0.133 nan 8.230 nan 0.000 0.433 21 A N -0.910 121.952 122.820 0.070 0.000 1.908 21 A HA -0.311 4.009 4.320 0.000 0.000 0.218 21 A C 2.321 179.929 177.584 0.041 0.000 1.181 21 A CA 1.927 53.968 52.037 0.007 0.000 0.627 21 A CB -0.806 18.134 19.000 -0.100 0.000 0.818 21 A HN 0.672 nan 8.150 nan 0.000 0.445 22 Q N -1.885 117.955 119.800 0.066 0.000 2.077 22 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 22 Q C 1.983 178.038 176.000 0.091 0.000 0.989 22 Q CA 2.313 58.160 55.803 0.073 0.000 0.853 22 Q CB -0.389 28.403 28.738 0.090 0.000 0.907 22 Q HN 0.754 nan 8.270 nan 0.000 0.418 23 Y N 0.325 120.629 120.300 0.007 0.000 2.145 23 Y HA -0.272 4.278 4.550 0.000 0.000 0.286 23 Y C 2.373 178.271 175.900 -0.003 0.000 1.145 23 Y CA 1.638 59.735 58.100 -0.004 0.000 1.148 23 Y CB -0.671 37.775 38.460 -0.023 0.000 0.981 23 Y HN 0.301 nan 8.280 nan 0.000 0.507 24 C N 0.875 120.225 119.300 0.083 0.000 2.413 24 C HA -0.229 4.232 4.460 0.000 0.000 0.277 24 C C 2.590 177.544 174.990 -0.061 0.000 1.228 24 C CA 1.564 60.581 59.018 -0.001 0.000 1.731 24 C CB -1.345 26.431 27.740 0.061 0.000 2.042 24 C HN 0.633 nan 8.230 nan 0.000 0.468 25 N N 0.959 119.646 118.700 -0.023 0.000 2.166 25 N HA -0.094 4.646 4.740 0.000 0.000 0.186 25 N C 1.816 177.297 175.510 -0.049 0.000 1.019 25 N CA 1.644 54.686 53.050 -0.013 0.000 0.856 25 N CB -0.480 38.013 38.487 0.011 0.000 0.993 25 N HN 0.571 nan 8.380 nan 0.000 0.426 26 A N 0.200 122.966 122.820 -0.091 0.000 1.972 26 A HA -0.105 4.215 4.320 0.000 0.000 0.219 26 A C 2.283 179.769 177.584 -0.163 0.000 1.169 26 A CA 0.930 52.896 52.037 -0.118 0.000 0.635 26 A CB -0.632 18.285 19.000 -0.138 0.000 0.810 26 A HN 0.432 nan 8.150 nan 0.000 0.446 27 C N -0.840 118.315 119.300 -0.241 0.000 2.573 27 C HA 0.427 4.887 4.460 0.000 0.000 0.273 27 C C 1.947 176.873 174.990 -0.107 0.000 1.346 27 C CA 0.198 59.083 59.018 -0.221 0.000 1.702 27 C CB -1.391 26.156 27.740 -0.322 0.000 1.751 27 C HN 1.045 nan 8.230 nan 0.000 0.583 28 G N 0.373 109.131 108.800 -0.070 0.000 2.148 28 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 28 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 28 G C 0.057 174.956 174.900 -0.000 0.000 0.981 28 G CA 0.321 45.407 45.100 -0.024 0.000 0.670 28 G HN 0.426 nan 8.290 nan 0.000 0.528 29 V N 1.648 121.556 119.914 -0.009 0.000 2.339 29 V HA 0.268 4.388 4.120 0.000 0.000 0.261 29 V C 1.044 177.170 176.094 0.054 0.000 1.058 29 V CA -0.555 61.757 62.300 0.020 0.000 0.897 29 V CB 1.352 33.180 31.823 0.008 0.000 1.052 29 V HN 0.312 nan 8.190 nan 0.000 0.480 30 K N 3.627 124.085 120.400 0.096 0.000 2.351 30 K HA 0.169 4.489 4.320 0.000 0.000 0.287 30 K C -0.201 176.552 176.600 0.254 0.000 1.068 30 K CA 0.246 56.637 56.287 0.173 0.000 0.998 30 K CB 0.116 32.719 32.500 0.172 0.000 0.968 30 K HN 0.698 nan 8.250 nan 0.000 0.464 31 T N 4.802 119.463 114.554 0.178 0.000 2.840 31 T HA 0.344 4.694 4.350 0.000 0.000 0.287 31 T C -0.277 174.344 174.700 -0.132 0.000 0.991 31 T CA -0.583 61.544 62.100 0.046 0.000 0.964 31 T CB 1.085 69.949 68.868 -0.006 0.000 0.954 31 T HN 0.497 nan 8.240 nan 0.000 0.438 32 I N 3.400 123.736 120.570 -0.390 0.000 2.577 32 I HA 0.576 4.746 4.170 0.000 0.000 0.305 32 I C -1.208 174.586 176.117 -0.539 0.000 0.986 32 I CA -1.274 59.631 61.300 -0.657 0.000 1.189 32 I CB 0.999 38.234 38.000 -1.275 0.000 1.355 32 I HN 0.521 nan 8.210 nan 0.000 0.476 33 L N 7.596 128.469 121.223 -0.583 0.000 2.333 33 L HA 0.522 4.862 4.340 0.000 0.000 0.280 33 L C -1.126 175.400 176.870 -0.574 0.000 1.004 33 L CA -0.476 53.895 54.840 -0.782 0.000 0.820 33 L CB 1.515 42.800 42.059 -1.291 0.000 1.247 33 L HN 0.457 nan 8.230 nan 0.000 0.416 34 L N 3.574 124.568 121.223 -0.381 0.000 2.365 34 L HA 0.529 4.870 4.340 0.000 0.000 0.273 34 L C -0.484 176.463 176.870 0.129 0.000 1.000 34 L CA -0.792 53.973 54.840 -0.125 0.000 0.819 34 L CB 2.199 44.128 42.059 -0.216 0.000 1.284 34 L HN 0.388 nan 8.230 nan 0.000 0.418 35 K N 4.355 124.809 120.400 0.090 0.000 2.606 35 K HA 0.342 4.662 4.320 0.000 0.000 0.196 35 K C -2.026 174.536 176.600 -0.063 0.000 1.048 35 K CA -1.849 54.440 56.287 0.003 0.000 1.017 35 K CB 0.905 33.306 32.500 -0.164 0.000 1.413 35 K HN 0.090 nan 8.250 nan 0.000 0.568 36 P HA -0.100 nan 4.420 nan 0.000 0.216 36 P C -0.165 177.274 177.300 0.230 0.000 1.153 36 P CA 1.036 64.265 63.100 0.215 0.000 0.848 36 P CB 0.355 32.366 31.700 0.517 0.000 0.787 37 I N -0.615 120.079 120.570 0.207 0.000 2.436 37 I HA 0.397 4.567 4.170 0.000 0.000 0.289 37 I C -0.005 176.180 176.117 0.114 0.000 1.010 37 I CA -0.775 60.649 61.300 0.206 0.000 1.098 37 I CB 2.439 40.564 38.000 0.207 0.000 1.266 37 I HN -0.168 nan 8.210 nan 0.000 0.434 38 E N 4.293 124.551 120.200 0.096 0.000 2.331 38 E HA 0.603 4.953 4.350 0.000 0.000 0.275 38 E C -1.210 175.456 176.600 0.110 0.000 0.895 38 E CA -0.539 55.889 56.400 0.046 0.000 0.753 38 E CB 2.164 31.834 29.700 -0.050 0.000 1.216 38 E HN 0.688 nan 8.360 nan 0.000 0.434 39 T N -0.103 114.510 114.554 0.099 0.000 2.907 39 T HA 0.660 5.011 4.350 0.000 0.000 0.290 39 T C 0.814 175.551 174.700 0.063 0.000 1.066 39 T CA -0.164 62.014 62.100 0.130 0.000 1.012 39 T CB 1.502 70.439 68.868 0.115 0.000 1.184 39 T HN 0.989 nan 8.240 nan 0.000 0.522 40 G N -0.123 108.721 108.800 0.073 0.000 2.160 40 G HA2 -0.100 3.860 3.960 0.000 0.000 0.251 40 G HA3 -0.100 3.860 3.960 0.000 0.000 0.251 40 G C 0.071 174.997 174.900 0.043 0.000 1.008 40 G CA 0.269 45.401 45.100 0.053 0.000 0.724 40 G HN 1.876 nan 8.290 nan 0.000 0.514 41 V N -2.967 116.970 119.914 0.037 0.000 2.667 41 V HA 0.891 5.011 4.120 0.000 0.000 0.308 41 V C -0.186 175.945 176.094 0.062 0.000 1.048 41 V CA -1.456 60.852 62.300 0.014 0.000 0.928 41 V CB 2.268 34.076 31.823 -0.025 0.000 1.004 41 V HN 0.303 nan 8.190 nan 0.000 0.444 42 N N 1.944 120.687 118.700 0.071 0.000 2.617 42 N HA 0.339 5.079 4.740 0.000 0.000 0.263 42 N C -0.071 175.438 175.510 -0.003 0.000 1.074 42 N CA -0.286 52.849 53.050 0.143 0.000 0.841 42 N CB 1.717 40.293 38.487 0.149 0.000 1.221 42 N HN 0.762 nan 8.380 nan 0.000 0.529 43 D N 1.754 122.153 120.400 -0.001 0.000 2.312 43 D HA 0.021 4.661 4.640 0.000 0.000 0.211 43 D C 1.562 177.796 176.300 -0.109 0.000 0.964 43 D CA 0.553 54.531 54.000 -0.037 0.000 0.877 43 D CB 0.262 41.085 40.800 0.038 0.000 0.924 43 D HN 0.643 nan 8.370 nan 0.000 0.515 44 A N 0.362 123.161 122.820 -0.036 0.000 1.968 44 A HA -0.089 4.231 4.320 0.000 0.000 0.217 44 A C 1.936 179.476 177.584 -0.073 0.000 1.169 44 A CA 0.834 52.864 52.037 -0.012 0.000 0.638 44 A CB -0.042 18.975 19.000 0.027 0.000 0.812 44 A HN 0.097 nan 8.150 nan 0.000 0.446 45 I N -1.243 119.244 120.570 -0.139 0.000 2.947 45 I HA 0.101 4.272 4.170 0.000 0.000 0.263 45 I C 0.479 176.452 176.117 -0.239 0.000 1.130 45 I CA 0.522 61.749 61.300 -0.122 0.000 1.448 45 I CB -1.073 36.886 38.000 -0.067 0.000 1.222 45 I HN 0.444 nan 8.210 nan 0.000 0.453 46 N N 0.045 118.521 118.700 -0.373 0.000 2.372 46 N HA 0.211 4.951 4.740 0.000 0.000 0.285 46 N C -0.578 174.513 175.510 -0.699 0.000 1.008 46 N CA -0.166 52.664 53.050 -0.366 0.000 0.880 46 N CB 0.705 39.078 38.487 -0.189 0.000 1.239 46 N HN 0.058 nan 8.380 nan 0.000 0.484 47 H N 1.214 120.050 119.070 -0.389 0.000 2.490 47 H HA 0.371 4.927 4.556 0.000 0.000 0.285 47 H C -0.281 174.670 175.328 -0.627 0.000 1.127 47 H CA -0.316 55.244 56.048 -0.813 0.000 0.993 47 H CB 0.722 30.237 29.762 -0.411 0.000 1.653 47 H HN 0.455 nan 8.280 nan 0.000 0.557 48 S N -0.295 115.201 115.700 -0.341 0.000 2.730 48 S HA 0.047 4.517 4.470 0.000 0.000 0.244 48 S C 0.702 175.264 174.600 -0.063 0.000 1.022 48 S CA -0.347 57.778 58.200 -0.125 0.000 1.014 48 S CB 0.316 63.467 63.200 -0.081 0.000 0.963 48 S HN 0.515 nan 8.310 nan 0.000 0.540 49 S N 1.557 117.256 115.700 -0.002 0.000 2.587 49 S HA 0.101 4.571 4.470 0.000 0.000 0.260 49 S C 0.652 175.222 174.600 -0.049 0.000 1.353 49 S CA -0.208 58.017 58.200 0.041 0.000 0.995 49 S CB 0.366 63.659 63.200 0.156 0.000 0.912 49 S HN 0.109 nan 8.310 nan 0.000 0.568 50 D N 1.589 121.873 120.400 -0.193 0.000 2.104 50 D HA -0.083 4.558 4.640 0.000 0.000 0.194 50 D C 2.253 178.193 176.300 -0.599 0.000 0.994 50 D CA 1.990 55.714 54.000 -0.461 0.000 0.830 50 D CB -1.021 39.456 40.800 -0.538 0.000 0.959 50 D HN 0.720 nan 8.370 nan 0.000 0.452 51 A N 0.317 122.907 122.820 -0.384 0.000 1.908 51 A HA -0.236 4.084 4.320 0.000 0.000 0.218 51 A C 1.893 179.352 177.584 -0.208 0.000 1.181 51 A CA 1.791 53.639 52.037 -0.316 0.000 0.627 51 A CB -0.947 17.868 19.000 -0.307 0.000 0.818 51 A HN 0.321 nan 8.150 nan 0.000 0.445 52 H N -0.261 118.739 119.070 -0.116 0.000 2.321 52 H HA -0.005 4.551 4.556 0.000 0.000 0.300 52 H C 1.960 177.284 175.328 -0.006 0.000 1.087 52 H CA 1.795 57.822 56.048 -0.034 0.000 1.319 52 H CB -0.190 29.567 29.762 -0.008 0.000 1.379 52 H HN 0.370 nan 8.280 nan 0.000 0.501 53 L N -0.685 120.591 121.223 0.088 0.000 2.046 53 L HA -0.179 4.161 4.340 0.000 0.000 0.208 53 L C 1.929 178.924 176.870 0.208 0.000 1.077 53 L CA 0.807 55.706 54.840 0.099 0.000 0.747 53 L CB -0.400 41.684 42.059 0.042 0.000 0.896 53 L HN 0.261 nan 8.230 nan 0.000 0.432 54 F N -0.033 119.894 119.950 -0.038 0.000 2.126 54 F HA -0.230 4.297 4.527 0.000 0.000 0.299 54 F C 2.362 178.115 175.800 -0.079 0.000 1.096 54 F CA 0.987 58.941 58.000 -0.078 0.000 1.255 54 F CB -1.034 37.890 39.000 -0.127 0.000 0.997 54 F HN 0.031 nan 8.300 nan 0.000 0.479 55 L N 0.347 121.644 121.223 0.123 0.000 2.012 55 L HA -0.204 4.136 4.340 0.000 0.000 0.210 55 L C 2.279 179.177 176.870 0.047 0.000 1.073 55 L CA 1.859 56.722 54.840 0.039 0.000 0.748 55 L CB -1.011 41.044 42.059 -0.007 0.000 0.891 55 L HN 0.056 nan 8.230 nan 0.000 0.431 56 Q N -0.588 119.254 119.800 0.069 0.000 2.224 56 Q HA -0.141 4.199 4.340 0.000 0.000 0.203 56 Q C 1.873 177.903 176.000 0.049 0.000 0.970 56 Q CA 1.338 57.176 55.803 0.058 0.000 0.865 56 Q CB -0.364 28.413 28.738 0.065 0.000 0.922 56 Q HN 0.574 nan 8.270 nan 0.000 0.445 57 D N 0.226 120.658 120.400 0.053 0.000 2.137 57 D HA -0.064 4.576 4.640 0.000 0.000 0.202 57 D C 1.429 177.732 176.300 0.004 0.000 0.970 57 D CA 0.527 54.544 54.000 0.027 0.000 0.837 57 D CB -0.140 40.670 40.800 0.016 0.000 0.981 57 D HN 0.141 nan 8.370 nan 0.000 0.475 58 N N 0.641 119.333 118.700 -0.014 0.000 2.223 58 N HA -0.078 4.662 4.740 0.000 0.000 0.185 58 N C 1.552 177.082 175.510 0.032 0.000 1.016 58 N CA 0.473 53.506 53.050 -0.028 0.000 0.863 58 N CB -0.068 38.374 38.487 -0.073 0.000 0.983 58 N HN 0.206 nan 8.380 nan 0.000 0.429 59 R N 0.354 120.876 120.500 0.037 0.000 2.235 59 R HA 0.109 4.449 4.340 0.000 0.000 0.213 59 R C 1.845 178.176 176.300 0.052 0.000 1.059 59 R CA 0.261 56.391 56.100 0.050 0.000 0.997 59 R CB -0.126 30.199 30.300 0.042 0.000 0.884 59 R HN 0.241 nan 8.270 nan 0.000 0.462 60 L N 0.194 121.445 121.223 0.046 0.000 2.275 60 L HA -0.158 4.182 4.340 0.000 0.000 0.215 60 L C 1.783 178.688 176.870 0.059 0.000 1.119 60 L CA 1.059 55.925 54.840 0.044 0.000 0.790 60 L CB -0.131 41.949 42.059 0.036 0.000 0.919 60 L HN 0.213 nan 8.230 nan 0.000 0.443 61 L N -1.578 119.697 121.223 0.086 0.000 2.286 61 L HA 0.133 4.473 4.340 0.000 0.000 0.203 61 L C 0.385 177.332 176.870 0.128 0.000 1.068 61 L CA 0.405 55.321 54.840 0.126 0.000 0.811 61 L CB 0.270 42.463 42.059 0.224 0.000 0.989 61 L HN 0.045 nan 8.230 nan 0.000 0.467 62 D N -0.850 119.633 120.400 0.139 0.000 2.330 62 D HA 0.121 4.761 4.640 0.000 0.000 0.249 62 D C 0.697 177.055 176.300 0.097 0.000 1.306 62 D CA -0.310 53.769 54.000 0.130 0.000 0.956 62 D CB 1.005 41.927 40.800 0.203 0.000 1.261 62 D HN -0.284 nan 8.370 nan 0.000 0.544 63 R N 1.573 122.114 120.500 0.069 0.000 2.159 63 R HA -0.110 4.230 4.340 0.000 0.000 0.237 63 R C 1.694 178.026 176.300 0.052 0.000 1.131 63 R CA 1.711 57.843 56.100 0.053 0.000 0.982 63 R CB -0.773 29.551 30.300 0.039 0.000 0.868 63 R HN 0.451 nan 8.270 nan 0.000 0.453 64 S N -0.611 115.125 115.700 0.059 0.000 2.507 64 S HA -0.012 4.459 4.470 0.000 0.000 0.235 64 S C 1.050 175.688 174.600 0.064 0.000 0.988 64 S CA -0.026 58.207 58.200 0.055 0.000 0.944 64 S CB -0.357 62.875 63.200 0.053 0.000 0.762 64 S HN 0.224 nan 8.310 nan 0.000 0.526 65 L N 2.446 123.717 121.223 0.081 0.000 2.483 65 L HA 0.287 4.627 4.340 0.000 0.000 0.276 65 L C 0.870 177.773 176.870 0.055 0.000 1.213 65 L CA 0.178 55.072 54.840 0.090 0.000 0.843 65 L CB 0.674 42.795 42.059 0.103 0.000 1.107 65 L HN 0.435 nan 8.230 nan 0.000 0.487 66 T N -0.727 113.856 114.554 0.048 0.000 2.901 66 T HA 0.288 4.638 4.350 0.000 0.000 0.293 66 T C 0.557 175.240 174.700 -0.028 0.000 1.084 66 T CA -0.890 61.217 62.100 0.012 0.000 1.008 66 T CB 1.410 70.288 68.868 0.018 0.000 1.170 66 T HN 0.405 nan 8.240 nan 0.000 0.509 67 L N 1.573 122.749 121.223 -0.078 0.000 2.013 67 L HA -0.042 4.298 4.340 0.000 0.000 0.212 67 L C 2.818 179.587 176.870 -0.170 0.000 1.073 67 L CA 2.029 56.767 54.840 -0.170 0.000 0.753 67 L CB -0.779 41.135 42.059 -0.242 0.000 0.890 67 L HN 0.719 nan 8.230 nan 0.000 0.432 68 K N -0.818 119.523 120.400 -0.098 0.000 2.280 68 K HA -0.143 4.177 4.320 0.000 0.000 0.202 68 K C 1.712 178.329 176.600 0.030 0.000 1.047 68 K CA 1.279 57.531 56.287 -0.058 0.000 0.942 68 K CB -0.837 31.660 32.500 -0.005 0.000 0.739 68 K HN 0.593 nan 8.250 nan 0.000 0.457 69 D N 0.168 120.603 120.400 0.059 0.000 2.234 69 D HA 0.019 4.659 4.640 0.000 0.000 0.205 69 D C 1.579 178.015 176.300 0.227 0.000 0.962 69 D CA 1.247 55.387 54.000 0.233 0.000 0.855 69 D CB 0.138 41.073 40.800 0.226 0.000 0.951 69 D HN 0.588 nan 8.370 nan 0.000 0.500 70 I N -3.457 117.012 120.570 -0.168 0.000 4.154 70 I HA 0.265 4.435 4.170 0.000 0.000 0.334 70 I C 0.128 175.796 176.117 -0.748 0.000 1.371 70 I CA -0.206 60.872 61.300 -0.369 0.000 1.110 70 I CB 0.969 38.829 38.000 -0.234 0.000 1.085 70 I HN -0.264 nan 8.210 nan 0.000 0.398 71 S N -0.152 114.957 115.700 -0.985 0.000 2.572 71 S HA 0.621 5.091 4.470 0.000 0.000 0.274 71 S C -0.501 173.579 174.600 -0.866 0.000 1.150 71 S CA -0.461 57.215 58.200 -0.874 0.000 0.944 71 S CB 1.197 64.142 63.200 -0.426 0.000 1.071 71 S HN 0.232 nan 8.310 nan 0.000 0.479 72 F N 2.319 122.225 119.950 -0.075 0.000 2.640 72 F HA 0.479 5.006 4.527 0.000 0.000 0.285 72 F C -0.220 175.302 175.800 -0.464 0.000 1.031 72 F CA -0.350 57.510 58.000 -0.234 0.000 1.240 72 F CB 0.164 39.045 39.000 -0.198 0.000 1.011 72 F HN 0.472 nan 8.300 nan 0.000 0.656 73 Y N 1.487 121.805 120.300 0.030 0.000 2.338 73 Y HA 0.635 5.185 4.550 0.000 0.000 0.328 73 Y C -0.215 175.475 175.900 -0.350 0.000 0.965 73 Y CA -1.169 56.838 58.100 -0.155 0.000 1.208 73 Y CB 1.185 39.673 38.460 0.048 0.000 1.132 73 Y HN -0.275 nan 8.280 nan 0.000 0.469 74 R N 3.526 123.685 120.500 -0.569 0.000 2.532 74 R HA 0.569 4.910 4.340 0.000 0.000 0.297 74 R C -1.836 174.026 176.300 -0.730 0.000 0.984 74 R CA -1.006 54.807 56.100 -0.479 0.000 0.884 74 R CB 1.935 32.054 30.300 -0.302 0.000 1.182 74 R HN 0.580 nan 8.270 nan 0.000 0.442 75 Y N 0.267 120.506 120.300 -0.102 0.000 2.545 75 Y HA 0.305 4.855 4.550 0.000 0.000 0.348 75 Y C 1.310 177.112 175.900 -0.163 0.000 1.002 75 Y CA -1.050 56.966 58.100 -0.139 0.000 1.039 75 Y CB 1.362 39.803 38.460 -0.033 0.000 1.271 75 Y HN 0.512 nan 8.280 nan 0.000 0.467 76 H N 0.085 119.252 119.070 0.163 0.000 2.395 76 H HA -0.028 4.528 4.556 0.000 0.000 0.299 76 H C 0.478 175.848 175.328 0.070 0.000 1.070 76 H CA 0.784 56.881 56.048 0.081 0.000 1.356 76 H CB 0.331 30.126 29.762 0.054 0.000 1.401 76 H HN 0.441 nan 8.280 nan 0.000 0.524 77 K N 1.875 122.395 120.400 0.199 0.000 2.451 77 K HA 0.072 4.392 4.320 0.000 0.000 0.280 77 K C -0.375 176.264 176.600 0.066 0.000 1.020 77 K CA -0.094 56.254 56.287 0.102 0.000 1.008 77 K CB 0.631 33.164 32.500 0.054 0.000 0.917 77 K HN -0.147 nan 8.250 nan 0.000 0.478 78 V N 5.195 125.134 119.914 0.042 0.000 2.223 78 V HA 0.083 4.204 4.120 0.000 0.000 0.249 78 V C -0.011 176.088 176.094 0.009 0.000 1.233 78 V CA 0.029 62.344 62.300 0.026 0.000 1.131 78 V CB -0.667 31.166 31.823 0.017 0.000 1.298 78 V HN 0.865 nan 8.190 nan 0.000 0.498 79 S N 2.884 118.585 115.700 0.003 0.000 2.661 79 S HA 0.823 5.294 4.470 0.000 0.000 0.268 79 S C -0.298 174.287 174.600 -0.026 0.000 1.162 79 S CA -0.295 57.895 58.200 -0.017 0.000 0.817 79 S CB 1.574 64.754 63.200 -0.033 0.000 1.141 79 S HN 1.099 nan 8.310 nan 0.000 0.477 80 A N 1.361 124.159 122.820 -0.035 0.000 2.531 80 A HA 0.523 4.843 4.320 0.000 0.000 0.236 80 A C -1.597 175.932 177.584 -0.093 0.000 1.062 80 A CA -0.856 51.156 52.037 -0.042 0.000 0.760 80 A CB -0.849 18.128 19.000 -0.039 0.000 0.995 80 A HN 0.676 nan 8.150 nan 0.000 0.501 81 P HA -0.169 nan 4.420 nan 0.000 0.215 81 P C 1.656 178.777 177.300 -0.299 0.000 1.153 81 P CA 0.863 63.849 63.100 -0.188 0.000 0.853 81 P CB 0.018 31.675 31.700 -0.071 0.000 0.788 82 L N -0.855 120.256 121.223 -0.187 0.000 2.043 82 L HA -0.181 4.159 4.340 0.000 0.000 0.212 82 L C 2.028 178.787 176.870 -0.184 0.000 1.075 82 L CA 2.055 56.791 54.840 -0.174 0.000 0.752 82 L CB -1.215 40.779 42.059 -0.110 0.000 0.891 82 L HN -0.137 nan 8.230 nan 0.000 0.432 83 I N -0.049 120.427 120.570 -0.158 0.000 2.202 83 I HA -0.200 3.970 4.170 0.000 0.000 0.242 83 I C 2.716 178.727 176.117 -0.175 0.000 1.091 83 I CA 1.380 62.603 61.300 -0.129 0.000 1.368 83 I CB -2.051 35.897 38.000 -0.087 0.000 1.058 83 I HN 0.365 nan 8.210 nan 0.000 0.410 84 A N 0.541 123.201 122.820 -0.267 0.000 1.865 84 A HA -0.280 4.040 4.320 0.000 0.000 0.217 84 A C 2.337 179.619 177.584 -0.502 0.000 1.191 84 A CA 2.045 53.860 52.037 -0.370 0.000 0.623 84 A CB -0.885 17.796 19.000 -0.533 0.000 0.826 84 A HN 0.505 nan 8.150 nan 0.000 0.444 85 Q N -0.226 119.113 119.800 -0.768 0.000 2.014 85 Q HA -0.300 4.040 4.340 0.000 0.000 0.207 85 Q C 2.186 178.109 176.000 -0.129 0.000 0.993 85 Q CA 2.550 58.085 55.803 -0.447 0.000 0.850 85 Q CB -0.508 28.045 28.738 -0.309 0.000 0.916 85 Q HN 0.795 nan 8.270 nan 0.000 0.417 86 Q N -0.077 119.647 119.800 -0.127 0.000 2.152 86 Q HA -0.210 4.131 4.340 0.000 0.000 0.206 86 Q C 2.048 178.031 176.000 -0.028 0.000 0.985 86 Q CA 1.827 57.595 55.803 -0.058 0.000 0.863 86 Q CB -0.100 28.601 28.738 -0.061 0.000 0.904 86 Q HN 0.520 nan 8.270 nan 0.000 0.422 87 E N 0.318 120.496 120.200 -0.038 0.000 2.112 87 E HA -0.149 4.201 4.350 0.000 0.000 0.190 87 E C 1.314 177.935 176.600 0.036 0.000 0.979 87 E CA 0.761 57.159 56.400 -0.003 0.000 0.814 87 E CB 0.286 29.980 29.700 -0.009 0.000 0.762 87 E HN 0.339 nan 8.360 nan 0.000 0.460 88 E N -0.656 119.583 120.200 0.065 0.000 2.340 88 E HA -0.006 4.344 4.350 0.000 0.000 0.198 88 E C -0.065 176.628 176.600 0.155 0.000 0.961 88 E CA 0.220 56.705 56.400 0.141 0.000 0.905 88 E CB 0.667 30.513 29.700 0.243 0.000 0.884 88 E HN -0.028 nan 8.360 nan 0.000 0.491 89 D N -0.456 120.037 120.400 0.154 0.000 2.968 89 D HA 0.123 4.763 4.640 0.000 0.000 0.301 89 D C -2.203 174.159 176.300 0.104 0.000 1.226 89 D CA -1.829 52.264 54.000 0.155 0.000 0.746 89 D CB 0.793 41.744 40.800 0.252 0.000 1.278 89 D HN -0.161 nan 8.370 nan 0.000 0.544 90 P HA -0.077 nan 4.420 nan 0.000 0.218 90 P C 1.005 178.328 177.300 0.039 0.000 1.148 90 P CA 0.825 63.947 63.100 0.037 0.000 0.822 90 P CB 0.372 32.088 31.700 0.028 0.000 0.784 91 N N -0.821 117.909 118.700 0.050 0.000 2.521 91 N HA 0.078 4.818 4.740 0.000 0.000 0.188 91 N C 0.376 175.920 175.510 0.057 0.000 1.146 91 N CA 0.446 53.524 53.050 0.046 0.000 0.893 91 N CB -0.057 38.456 38.487 0.044 0.000 0.975 91 N HN 0.061 nan 8.380 nan 0.000 0.451 92 A N 1.070 123.938 122.820 0.079 0.000 3.216 92 A HA 0.439 4.759 4.320 0.000 0.000 0.321 92 A C -2.549 175.099 177.584 0.107 0.000 1.042 92 A CA -1.185 50.918 52.037 0.111 0.000 0.838 92 A CB 0.616 19.708 19.000 0.154 0.000 1.136 92 A HN -0.118 nan 8.150 nan 0.000 0.483 93 P HA 0.130 nan 4.420 nan 0.000 0.268 93 P C -0.007 177.247 177.300 -0.076 0.000 1.208 93 P CA 0.155 63.243 63.100 -0.021 0.000 0.777 93 P CB 0.491 32.174 31.700 -0.029 0.000 0.875 94 I N 1.970 122.392 120.570 -0.247 0.000 2.618 94 I HA 0.005 4.175 4.170 0.000 0.000 0.284 94 I C 0.864 176.781 176.117 -0.333 0.000 1.146 94 I CA 0.489 61.416 61.300 -0.622 0.000 1.425 94 I CB 0.118 37.667 38.000 -0.751 0.000 1.383 94 I HN 0.238 nan 8.210 nan 0.000 0.562 95 D N 5.373 125.653 120.400 -0.201 0.000 2.443 95 D HA 0.096 4.736 4.640 0.000 0.000 0.221 95 D C 1.186 177.463 176.300 -0.040 0.000 1.097 95 D CA -0.328 53.653 54.000 -0.033 0.000 0.865 95 D CB 1.179 42.030 40.800 0.086 0.000 1.034 95 D HN 0.655 nan 8.370 nan 0.000 0.511 96 T N 0.479 114.973 114.554 -0.100 0.000 2.951 96 T HA -0.130 4.220 4.350 0.000 0.000 0.268 96 T C 1.218 175.961 174.700 0.073 0.000 1.073 96 T CA 0.649 62.690 62.100 -0.099 0.000 1.134 96 T CB 0.162 68.959 68.868 -0.118 0.000 0.884 96 T HN 0.131 nan 8.240 nan 0.000 0.479 97 D N 1.620 122.057 120.400 0.062 0.000 2.104 97 D HA -0.070 4.570 4.640 0.000 0.000 0.194 97 D C 2.170 178.524 176.300 0.089 0.000 0.994 97 D CA 1.049 55.100 54.000 0.084 0.000 0.830 97 D CB -0.678 40.156 40.800 0.055 0.000 0.959 97 D HN 0.335 nan 8.370 nan 0.000 0.452 98 N N 0.041 118.782 118.700 0.068 0.000 2.036 98 N HA -0.100 4.640 4.740 0.000 0.000 0.195 98 N C 1.900 177.435 175.510 0.042 0.000 1.037 98 N CA 0.789 53.868 53.050 0.047 0.000 0.855 98 N CB -0.312 38.214 38.487 0.064 0.000 1.033 98 N HN 0.108 nan 8.380 nan 0.000 0.423 99 L N -0.390 120.894 121.223 0.100 0.000 2.042 99 L HA -0.205 4.135 4.340 0.000 0.000 0.210 99 L C 2.076 179.099 176.870 0.255 0.000 1.076 99 L CA 1.329 56.267 54.840 0.163 0.000 0.749 99 L CB -0.767 41.429 42.059 0.229 0.000 0.893 99 L HN 0.297 nan 8.230 nan 0.000 0.432 100 T N -1.178 113.553 114.554 0.296 0.000 2.746 100 T HA -0.234 4.116 4.350 0.000 0.000 0.267 100 T C 1.869 176.716 174.700 0.245 0.000 1.039 100 T CA 1.225 63.511 62.100 0.310 0.000 1.142 100 T CB -0.145 68.904 68.868 0.302 0.000 0.866 100 T HN 0.360 nan 8.240 nan 0.000 0.444 101 Q N 0.555 120.450 119.800 0.159 0.000 2.030 101 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 101 Q C 2.693 178.752 176.000 0.099 0.000 0.986 101 Q CA 1.416 57.288 55.803 0.115 0.000 0.843 101 Q CB -0.149 28.618 28.738 0.047 0.000 0.904 101 Q HN 0.462 nan 8.270 nan 0.000 0.420 102 R N 0.181 120.699 120.500 0.031 0.000 2.096 102 R HA -0.121 4.220 4.340 0.000 0.000 0.235 102 R C 2.350 178.772 176.300 0.204 0.000 1.127 102 R CA 1.046 57.140 56.100 -0.010 0.000 0.968 102 R CB -0.398 29.722 30.300 -0.299 0.000 0.861 102 R HN 0.291 nan 8.270 nan 0.000 0.440 103 L N -0.391 120.972 121.223 0.233 0.000 2.044 103 L HA -0.140 4.200 4.340 0.000 0.000 0.205 103 L C 2.565 179.551 176.870 0.193 0.000 1.075 103 L CA 1.162 56.161 54.840 0.266 0.000 0.747 103 L CB -0.692 41.446 42.059 0.131 0.000 0.903 103 L HN 0.260 nan 8.230 nan 0.000 0.435 104 H N 0.142 119.323 119.070 0.184 0.000 2.387 104 H HA -0.117 4.439 4.556 0.000 0.000 0.299 104 H C 2.109 177.517 175.328 0.134 0.000 1.090 104 H CA 1.108 57.239 56.048 0.137 0.000 1.332 104 H CB -0.132 29.683 29.762 0.088 0.000 1.386 104 H HN 0.313 nan 8.280 nan 0.000 0.516 105 N N 0.628 119.446 118.700 0.198 0.000 2.091 105 N HA -0.168 4.572 4.740 0.000 0.000 0.193 105 N C 1.734 177.278 175.510 0.057 0.000 1.021 105 N CA 0.980 54.065 53.050 0.059 0.000 0.862 105 N CB -0.684 37.753 38.487 -0.083 0.000 1.018 105 N HN 0.225 nan 8.380 nan 0.000 0.429 106 F N 0.714 120.762 119.950 0.164 0.000 2.293 106 F HA -0.109 4.418 4.527 0.000 0.000 0.300 106 F C 2.527 178.491 175.800 0.275 0.000 1.086 106 F CA 1.355 59.495 58.000 0.233 0.000 1.375 106 F CB -0.852 38.248 39.000 0.166 0.000 1.045 106 F HN 0.140 nan 8.300 nan 0.000 0.516 107 T N -2.082 112.686 114.554 0.357 0.000 3.007 107 T HA -0.123 4.227 4.350 0.000 0.000 0.270 107 T C 2.094 176.967 174.700 0.288 0.000 1.107 107 T CA 1.412 63.673 62.100 0.270 0.000 1.118 107 T CB -0.621 68.371 68.868 0.207 0.000 0.889 107 T HN 0.296 nan 8.240 nan 0.000 0.506 108 K N 1.421 121.979 120.400 0.262 0.000 2.147 108 K HA -0.017 4.303 4.320 0.000 0.000 0.205 108 K C 2.342 179.098 176.600 0.261 0.000 1.049 108 K CA 1.906 58.332 56.287 0.231 0.000 0.936 108 K CB -1.376 31.185 32.500 0.101 0.000 0.722 108 K HN 0.841 nan 8.250 nan 0.000 0.446 109 T N -4.347 110.356 114.554 0.248 0.000 3.003 109 T HA 0.352 4.702 4.350 0.000 0.000 0.261 109 T C 0.043 174.719 174.700 -0.039 0.000 1.003 109 T CA -0.426 61.712 62.100 0.063 0.000 0.917 109 T CB -0.215 68.594 68.868 -0.098 0.000 1.084 109 T HN 0.302 nan 8.240 nan 0.000 0.522 110 Y N 1.523 122.025 120.300 0.336 0.000 2.393 110 Y HA 0.467 5.018 4.550 0.000 0.000 0.341 110 Y C 0.719 176.672 175.900 0.088 0.000 0.988 110 Y CA -1.394 56.840 58.100 0.224 0.000 1.078 110 Y CB 1.597 40.153 38.460 0.161 0.000 1.203 110 Y HN -0.135 nan 8.280 nan 0.000 0.453 111 D N 1.317 121.808 120.400 0.153 0.000 2.149 111 D HA -0.112 4.528 4.640 0.000 0.000 0.198 111 D C -0.196 176.117 176.300 0.021 0.000 0.990 111 D CA 1.701 55.667 54.000 -0.057 0.000 0.839 111 D CB 0.326 41.133 40.800 0.012 0.000 0.948 111 D HN 0.229 nan 8.370 nan 0.000 0.460 112 L N 0.031 121.315 121.223 0.103 0.000 2.464 112 L HA 0.317 4.657 4.340 0.000 0.000 0.266 112 L C -1.457 175.433 176.870 0.034 0.000 0.965 112 L CA -0.704 54.179 54.840 0.072 0.000 0.833 112 L CB 2.480 44.565 42.059 0.044 0.000 1.296 112 L HN -0.352 nan 8.230 nan 0.000 0.405 113 V N 6.511 126.428 119.914 0.005 0.000 2.313 113 V HA 0.458 4.578 4.120 0.000 0.000 0.278 113 V C 0.182 176.207 176.094 -0.116 0.000 1.017 113 V CA -0.384 61.865 62.300 -0.084 0.000 0.823 113 V CB 1.209 33.011 31.823 -0.035 0.000 1.010 113 V HN 0.584 nan 8.190 nan 0.000 0.443 114 I N 5.254 125.710 120.570 -0.189 0.000 2.342 114 I HA 0.354 4.524 4.170 0.000 0.000 0.291 114 I C -0.382 175.590 176.117 -0.242 0.000 1.010 114 I CA -0.454 60.731 61.300 -0.191 0.000 1.308 114 I CB 1.657 39.523 38.000 -0.223 0.000 1.400 114 I HN 0.267 nan 8.210 nan 0.000 0.488 115 V N 6.325 126.103 119.914 -0.226 0.000 2.350 115 V HA 0.209 4.329 4.120 0.000 0.000 0.285 115 V C 0.159 175.981 176.094 -0.453 0.000 1.014 115 V CA -0.705 61.419 62.300 -0.293 0.000 0.831 115 V CB 1.346 32.988 31.823 -0.302 0.000 1.000 115 V HN 0.711 nan 8.190 nan 0.000 0.433 116 E N 3.494 123.573 120.200 -0.202 0.000 2.259 116 E HA 0.476 4.826 4.350 0.000 0.000 0.281 116 E C 0.784 177.203 176.600 -0.301 0.000 1.037 116 E CA -0.083 56.208 56.400 -0.181 0.000 0.854 116 E CB 1.240 30.998 29.700 0.095 0.000 1.051 116 E HN 0.809 nan 8.360 nan 0.000 0.409 117 G N 2.772 111.323 108.800 -0.415 0.000 2.486 117 G HA2 0.447 4.407 3.960 0.000 0.000 0.272 117 G HA3 0.447 4.407 3.960 0.000 0.000 0.272 117 G C -0.817 174.122 174.900 0.066 0.000 1.426 117 G CA 0.061 45.141 45.100 -0.033 0.000 1.058 117 G HN 0.644 nan 8.290 nan 0.000 0.531 118 A N -1.962 120.944 122.820 0.142 0.000 2.374 118 A HA 0.783 5.103 4.320 0.000 0.000 0.305 118 A C 0.735 178.373 177.584 0.089 0.000 1.053 118 A CA 0.680 52.769 52.037 0.087 0.000 0.726 118 A CB 0.879 19.931 19.000 0.086 0.000 1.229 118 A HN 2.560 nan 8.150 nan 0.000 0.431 119 G N 1.515 110.349 108.800 0.056 0.000 2.596 119 G HA2 0.170 4.130 3.960 0.000 0.000 0.295 119 G HA3 0.170 4.130 3.960 0.000 0.000 0.295 119 G C 0.827 175.770 174.900 0.071 0.000 1.240 119 G CA 0.470 45.600 45.100 0.050 0.000 0.985 119 G HN 2.075 nan 8.290 nan 0.000 0.555 120 G N -1.957 106.882 108.800 0.065 0.000 2.583 120 G HA2 0.586 4.547 3.960 0.000 0.000 0.280 120 G HA3 0.586 4.547 3.960 0.000 0.000 0.280 120 G C 1.307 176.253 174.900 0.077 0.000 1.376 120 G CA 0.022 45.163 45.100 0.070 0.000 1.043 120 G HN 0.856 nan 8.290 nan 0.000 0.538 121 L N -0.936 120.315 121.223 0.047 0.000 2.109 121 L HA -0.031 4.309 4.340 0.000 0.000 0.207 121 L C 2.309 179.178 176.870 -0.001 0.000 1.086 121 L CA 0.786 55.633 54.840 0.011 0.000 0.760 121 L CB -0.141 41.898 42.059 -0.034 0.000 0.910 121 L HN 0.403 nan 8.230 nan 0.000 0.437 122 C N -0.686 118.618 119.300 0.007 0.000 2.673 122 C HA 0.175 4.635 4.460 0.000 0.000 0.274 122 C C 1.162 176.159 174.990 0.012 0.000 1.276 122 C CA -0.993 58.028 59.018 0.004 0.000 1.701 122 C CB -0.766 26.979 27.740 0.008 0.000 1.836 122 C HN 0.047 nan 8.230 nan 0.000 0.596 123 V N 4.929 124.858 119.914 0.026 0.000 2.493 123 V HA 0.108 4.228 4.120 0.000 0.000 0.292 123 V C -1.725 174.379 176.094 0.017 0.000 1.016 123 V CA -0.299 62.016 62.300 0.025 0.000 1.097 123 V CB 0.194 32.044 31.823 0.045 0.000 0.947 123 V HN 0.310 nan 8.190 nan 0.000 0.479 124 P HA 0.340 nan 4.420 nan 0.000 0.285 124 P C 0.433 177.708 177.300 -0.040 0.000 1.259 124 P CA -0.142 62.946 63.100 -0.021 0.000 0.794 124 P CB 1.632 33.315 31.700 -0.029 0.000 0.940 125 I N 1.109 121.647 120.570 -0.054 0.000 2.947 125 I HA 0.057 4.227 4.170 0.000 0.000 0.263 125 I C 1.324 177.362 176.117 -0.132 0.000 1.130 125 I CA 0.937 62.176 61.300 -0.102 0.000 1.448 125 I CB 0.051 37.969 38.000 -0.136 0.000 1.222 125 I HN 0.415 nan 8.210 nan 0.000 0.453 126 T N -2.571 111.919 114.554 -0.106 0.000 2.864 126 T HA 0.437 4.787 4.350 0.000 0.000 0.289 126 T C 0.849 175.512 174.700 -0.062 0.000 1.082 126 T CA -0.683 61.359 62.100 -0.095 0.000 1.009 126 T CB 1.629 70.438 68.868 -0.098 0.000 1.234 126 T HN -0.015 nan 8.240 nan 0.000 0.526 127 L N 0.136 121.327 121.223 -0.053 0.000 2.089 127 L HA -0.118 4.222 4.340 0.000 0.000 0.213 127 L C 2.442 179.297 176.870 -0.026 0.000 1.079 127 L CA 1.542 56.360 54.840 -0.036 0.000 0.758 127 L CB -0.392 41.650 42.059 -0.029 0.000 0.891 127 L HN 0.688 nan 8.230 nan 0.000 0.433 128 E N -0.701 119.483 120.200 -0.026 0.000 2.460 128 E HA 0.164 4.514 4.350 0.000 0.000 0.200 128 E C 0.008 176.601 176.600 -0.011 0.000 1.011 128 E CA 0.297 56.689 56.400 -0.014 0.000 0.912 128 E CB 0.619 30.313 29.700 -0.010 0.000 0.953 128 E HN 0.522 nan 8.360 nan 0.000 0.494 129 E N 1.105 121.291 120.200 -0.022 0.000 2.314 129 E HA 0.253 4.603 4.350 0.000 0.000 0.272 129 E C -0.673 175.917 176.600 -0.017 0.000 0.884 129 E CA -0.748 55.643 56.400 -0.015 0.000 0.753 129 E CB 1.571 31.259 29.700 -0.020 0.000 1.213 129 E HN -0.014 nan 8.360 nan 0.000 0.432 130 N N 1.377 120.077 118.700 0.000 0.000 2.619 130 N HA 0.273 5.013 4.740 0.000 0.000 0.294 130 N C 0.587 176.128 175.510 0.052 0.000 1.279 130 N CA -0.711 52.346 53.050 0.011 0.000 0.867 130 N CB 0.466 38.952 38.487 -0.002 0.000 1.329 130 N HN 0.325 nan 8.380 nan 0.000 0.557 131 M N -0.407 119.239 119.600 0.077 0.000 2.149 131 M HA -0.075 4.405 4.480 0.000 0.000 0.261 131 M C 1.597 177.863 176.300 -0.056 0.000 1.064 131 M CA 1.182 56.572 55.300 0.149 0.000 1.102 131 M CB -1.067 31.654 32.600 0.202 0.000 1.369 131 M HN 0.655 nan 8.290 nan 0.000 0.408 132 L N 1.032 122.185 121.223 -0.117 0.000 2.017 132 L HA -0.184 4.156 4.340 0.000 0.000 0.208 132 L C 1.864 178.607 176.870 -0.213 0.000 1.073 132 L CA 1.991 56.684 54.840 -0.244 0.000 0.745 132 L CB -0.927 40.977 42.059 -0.258 0.000 0.894 132 L HN 0.221 nan 8.230 nan 0.000 0.432 133 D N -0.757 119.584 120.400 -0.099 0.000 2.116 133 D HA -0.262 4.379 4.640 0.000 0.000 0.193 133 D C 2.048 178.378 176.300 0.049 0.000 0.998 133 D CA 1.609 55.593 54.000 -0.027 0.000 0.836 133 D CB -0.353 40.455 40.800 0.014 0.000 0.951 133 D HN 0.379 nan 8.370 nan 0.000 0.449 134 F N 2.047 121.935 119.950 -0.104 0.000 2.069 134 F HA -0.166 4.361 4.527 0.000 0.000 0.298 134 F C 2.287 178.019 175.800 -0.113 0.000 1.113 134 F CA 1.348 59.317 58.000 -0.052 0.000 1.214 134 F CB -0.844 38.172 39.000 0.026 0.000 0.978 134 F HN -0.069 nan 8.300 nan 0.000 0.474 135 A N 0.572 123.089 122.820 -0.505 0.000 1.940 135 A HA -0.166 4.155 4.320 0.000 0.000 0.219 135 A C 2.432 179.842 177.584 -0.289 0.000 1.176 135 A CA 1.904 53.513 52.037 -0.713 0.000 0.631 135 A CB -1.198 17.144 19.000 -1.097 0.000 0.814 135 A HN 0.508 nan 8.150 nan 0.000 0.446 136 L N -0.868 120.245 121.223 -0.183 0.000 2.056 136 L HA -0.165 4.175 4.340 0.000 0.000 0.207 136 L C 2.619 179.489 176.870 -0.000 0.000 1.078 136 L CA 1.829 56.629 54.840 -0.067 0.000 0.749 136 L CB -0.411 41.621 42.059 -0.044 0.000 0.901 136 L HN 0.461 nan 8.230 nan 0.000 0.433 137 K N 0.807 121.227 120.400 0.034 0.000 2.103 137 K HA -0.182 4.138 4.320 0.000 0.000 0.207 137 K C 2.001 178.670 176.600 0.116 0.000 1.048 137 K CA 1.349 57.694 56.287 0.097 0.000 0.930 137 K CB -0.108 32.498 32.500 0.175 0.000 0.716 137 K HN 0.255 nan 8.250 nan 0.000 0.444 138 L N 0.777 122.042 121.223 0.070 0.000 2.551 138 L HA -0.029 4.311 4.340 0.000 0.000 0.228 138 L C 0.618 177.614 176.870 0.209 0.000 1.153 138 L CA 0.598 55.512 54.840 0.123 0.000 0.851 138 L CB -0.244 41.762 42.059 -0.088 0.000 0.959 138 L HN 0.220 nan 8.230 nan 0.000 0.451 139 K N -0.378 120.085 120.400 0.104 0.000 2.975 139 K HA -0.220 4.101 4.320 0.000 0.000 0.257 139 K C 0.336 176.991 176.600 0.092 0.000 1.005 139 K CA 0.325 56.666 56.287 0.089 0.000 0.738 139 K CB -1.191 31.362 32.500 0.087 0.000 1.236 139 K HN 0.442 nan 8.250 nan 0.000 0.483 140 A N 0.858 123.711 122.820 0.056 0.000 2.271 140 A HA 0.413 4.733 4.320 0.000 0.000 0.288 140 A C 0.186 177.803 177.584 0.056 0.000 1.094 140 A CA -0.329 51.743 52.037 0.058 0.000 0.828 140 A CB 0.545 19.583 19.000 0.063 0.000 1.091 140 A HN 0.220 nan 8.150 nan 0.000 0.493 141 K N -0.435 120.000 120.400 0.057 0.000 2.118 141 K HA 0.430 4.750 4.320 0.000 0.000 0.264 141 K C -0.711 176.011 176.600 0.204 0.000 1.000 141 K CA -0.323 56.007 56.287 0.072 0.000 0.929 141 K CB 1.129 33.545 32.500 -0.140 0.000 1.021 141 K HN 0.631 nan 8.250 nan 0.000 0.463 142 M N 3.358 123.152 119.600 0.323 0.000 2.227 142 M HA 0.302 4.782 4.480 0.000 0.000 0.335 142 M C -1.854 174.690 176.300 0.406 0.000 1.053 142 M CA -0.926 54.575 55.300 0.335 0.000 0.973 142 M CB 1.068 33.816 32.600 0.247 0.000 1.623 142 M HN 0.428 nan 8.290 nan 0.000 0.434 143 L N 6.601 128.022 121.223 0.331 0.000 2.316 143 L HA 0.632 4.972 4.340 0.000 0.000 0.280 143 L C -2.089 174.895 176.870 0.190 0.000 1.006 143 L CA -0.431 54.555 54.840 0.242 0.000 0.836 143 L CB 1.343 43.543 42.059 0.236 0.000 1.221 143 L HN 0.869 nan 8.230 nan 0.000 0.418 144 L N 5.964 127.280 121.223 0.155 0.000 2.265 144 L HA 0.548 4.889 4.340 0.000 0.000 0.289 144 L C -0.714 176.195 176.870 0.065 0.000 1.033 144 L CA -0.329 54.578 54.840 0.112 0.000 0.814 144 L CB 0.761 42.879 42.059 0.098 0.000 1.203 144 L HN 0.486 nan 8.230 nan 0.000 0.423 145 I N 3.648 124.236 120.570 0.031 0.000 2.396 145 I HA 0.277 4.447 4.170 0.000 0.000 0.292 145 I C 0.398 176.501 176.117 -0.023 0.000 0.999 145 I CA 0.097 61.382 61.300 -0.024 0.000 1.310 145 I CB 1.362 39.306 38.000 -0.094 0.000 1.404 145 I HN 0.560 nan 8.210 nan 0.000 0.496 146 S N 5.231 120.901 115.700 -0.050 0.000 2.532 146 S HA 0.502 4.972 4.470 0.000 0.000 0.301 146 S C -0.283 174.254 174.600 -0.105 0.000 1.083 146 S CA -0.594 57.546 58.200 -0.101 0.000 1.025 146 S CB 0.763 63.870 63.200 -0.155 0.000 1.056 146 S HN 0.714 nan 8.310 nan 0.000 0.494 147 H N 1.416 120.476 119.070 -0.017 0.000 2.660 147 H HA 0.393 4.949 4.556 0.000 0.000 0.374 147 H C 0.328 175.652 175.328 -0.007 0.000 1.291 147 H CA 0.080 56.115 56.048 -0.022 0.000 1.437 147 H CB 0.275 30.031 29.762 -0.010 0.000 1.509 147 H HN 0.573 nan 8.280 nan 0.000 0.614 148 D N -0.350 120.134 120.400 0.139 0.000 2.501 148 D HA 0.058 4.699 4.640 0.000 0.000 0.226 148 D C -0.622 175.831 176.300 0.255 0.000 1.198 148 D CA -0.506 53.538 54.000 0.073 0.000 0.830 148 D CB -0.524 40.205 40.800 -0.119 0.000 1.014 148 D HN 0.397 nan 8.370 nan 0.000 0.496 149 N N 0.605 119.572 118.700 0.445 0.000 2.485 149 N HA 0.233 4.973 4.740 0.000 0.000 0.280 149 N C -0.109 175.568 175.510 0.278 0.000 1.205 149 N CA -0.812 52.419 53.050 0.301 0.000 0.959 149 N CB 1.293 39.870 38.487 0.151 0.000 1.206 149 N HN 0.044 nan 8.380 nan 0.000 0.545 150 L N 0.890 122.210 121.223 0.161 0.000 2.640 150 L HA 0.100 4.440 4.340 0.000 0.000 0.280 150 L C 1.285 178.238 176.870 0.137 0.000 1.229 150 L CA 1.543 56.449 54.840 0.110 0.000 0.919 150 L CB -0.859 41.235 42.059 0.057 0.000 1.168 150 L HN 0.909 nan 8.230 nan 0.000 0.496 151 G N 2.943 111.814 108.800 0.118 0.000 2.201 151 G HA2 -0.282 3.679 3.960 0.000 0.000 0.212 151 G HA3 -0.282 3.679 3.960 0.000 0.000 0.212 151 G C 0.537 175.530 174.900 0.156 0.000 0.994 151 G CA 0.366 45.540 45.100 0.123 0.000 0.644 151 G HN 1.093 nan 8.290 nan 0.000 0.508 152 L N -0.142 121.163 121.223 0.136 0.000 2.093 152 L HA 0.318 4.659 4.340 0.000 0.000 0.208 152 L C 2.563 179.378 176.870 -0.091 0.000 1.085 152 L CA 1.951 56.706 54.840 -0.141 0.000 0.755 152 L CB -0.785 41.142 42.059 -0.221 0.000 0.904 152 L HN 0.332 nan 8.230 nan 0.000 0.435 153 I N 0.697 121.238 120.570 -0.049 0.000 2.127 153 I HA -0.314 3.856 4.170 0.000 0.000 0.241 153 I C 2.524 178.584 176.117 -0.095 0.000 1.075 153 I CA 1.994 63.245 61.300 -0.081 0.000 1.334 153 I CB -0.690 37.226 38.000 -0.140 0.000 1.040 153 I HN 0.448 nan 8.210 nan 0.000 0.405 154 N N 1.051 119.706 118.700 -0.075 0.000 2.069 154 N HA -0.220 4.520 4.740 0.000 0.000 0.191 154 N C 1.475 176.967 175.510 -0.031 0.000 1.031 154 N CA 1.825 54.841 53.050 -0.056 0.000 0.852 154 N CB -0.138 38.327 38.487 -0.036 0.000 1.018 154 N HN 0.234 nan 8.380 nan 0.000 0.423 155 D N -0.558 119.836 120.400 -0.011 0.000 2.117 155 D HA -0.091 4.549 4.640 0.000 0.000 0.198 155 D C 2.065 178.348 176.300 -0.028 0.000 0.982 155 D CA 0.749 54.751 54.000 0.005 0.000 0.828 155 D CB -0.719 40.111 40.800 0.050 0.000 0.967 155 D HN 0.324 nan 8.370 nan 0.000 0.464 156 C N 0.561 119.817 119.300 -0.072 0.000 2.413 156 C HA -0.084 4.376 4.460 0.000 0.000 0.277 156 C C 2.919 177.872 174.990 -0.062 0.000 1.228 156 C CA 0.341 59.309 59.018 -0.082 0.000 1.731 156 C CB -1.036 26.622 27.740 -0.136 0.000 2.042 156 C HN 0.362 nan 8.230 nan 0.000 0.468 157 L N -0.027 121.148 121.223 -0.079 0.000 2.093 157 L HA -0.128 4.212 4.340 0.000 0.000 0.208 157 L C 2.518 179.432 176.870 0.073 0.000 1.085 157 L CA 1.178 56.007 54.840 -0.018 0.000 0.755 157 L CB -0.676 41.373 42.059 -0.017 0.000 0.904 157 L HN 0.408 nan 8.230 nan 0.000 0.435 158 L N -0.147 121.098 121.223 0.037 0.000 2.012 158 L HA -0.270 4.070 4.340 0.000 0.000 0.210 158 L C 2.445 179.383 176.870 0.113 0.000 1.073 158 L CA 1.472 56.350 54.840 0.064 0.000 0.748 158 L CB -0.589 41.484 42.059 0.024 0.000 0.891 158 L HN 0.405 nan 8.230 nan 0.000 0.431 159 N N -0.387 118.347 118.700 0.057 0.000 2.188 159 N HA -0.202 4.538 4.740 0.000 0.000 0.184 159 N C 1.448 176.956 175.510 -0.004 0.000 1.018 159 N CA 1.561 54.624 53.050 0.022 0.000 0.858 159 N CB -0.159 38.328 38.487 -0.000 0.000 0.989 159 N HN 0.352 nan 8.380 nan 0.000 0.426 160 D N 0.504 120.938 120.400 0.055 0.000 2.104 160 D HA -0.166 4.475 4.640 0.000 0.000 0.194 160 D C 1.792 178.156 176.300 0.107 0.000 0.994 160 D CA 0.845 54.907 54.000 0.103 0.000 0.830 160 D CB -0.152 40.795 40.800 0.246 0.000 0.959 160 D HN 0.119 nan 8.370 nan 0.000 0.452 161 F N 0.229 120.203 119.950 0.039 0.000 2.134 161 F HA -0.110 4.417 4.527 0.000 0.000 0.299 161 F C 1.953 177.769 175.800 0.026 0.000 1.097 161 F CA 1.021 59.050 58.000 0.049 0.000 1.264 161 F CB -0.438 38.590 39.000 0.047 0.000 1.001 161 F HN 0.085 nan 8.300 nan 0.000 0.479 162 L N 0.138 121.426 121.223 0.108 0.000 2.027 162 L HA -0.142 4.199 4.340 0.000 0.000 0.206 162 L C 2.098 178.954 176.870 -0.023 0.000 1.074 162 L CA 1.765 56.632 54.840 0.045 0.000 0.745 162 L CB -0.918 41.181 42.059 0.068 0.000 0.898 162 L HN 0.218 nan 8.230 nan 0.000 0.433 163 L N -0.048 121.058 121.223 -0.195 0.000 1.994 163 L HA -0.232 4.108 4.340 0.000 0.000 0.208 163 L C 2.652 179.368 176.870 -0.257 0.000 1.071 163 L CA 1.971 56.570 54.840 -0.402 0.000 0.745 163 L CB -0.796 40.615 42.059 -1.080 0.000 0.892 163 L HN 0.379 nan 8.230 nan 0.000 0.431 164 K N -0.528 119.752 120.400 -0.199 0.000 2.281 164 K HA -0.111 4.209 4.320 0.000 0.000 0.203 164 K C 1.667 178.227 176.600 -0.066 0.000 1.046 164 K CA 1.629 57.939 56.287 0.038 0.000 0.938 164 K CB -0.262 32.299 32.500 0.102 0.000 0.737 164 K HN 0.081 nan 8.250 nan 0.000 0.458 165 S N 0.007 115.602 115.700 -0.174 0.000 2.607 165 S HA 0.035 4.505 4.470 0.000 0.000 0.224 165 S C -0.574 173.824 174.600 -0.337 0.000 0.969 165 S CA 0.065 58.102 58.200 -0.273 0.000 0.927 165 S CB -0.214 62.759 63.200 -0.379 0.000 0.772 165 S HN 0.445 nan 8.310 nan 0.000 0.533 166 H N -0.654 118.365 119.070 -0.084 0.000 2.865 166 H HA 0.528 5.084 4.556 0.000 0.000 0.372 166 H C 0.210 175.537 175.328 -0.002 0.000 1.173 166 H CA -0.512 55.508 56.048 -0.047 0.000 1.147 166 H CB 0.771 30.496 29.762 -0.062 0.000 1.805 166 H HN 0.008 nan 8.280 nan 0.000 0.553 167 Q N 2.340 122.218 119.800 0.130 0.000 2.837 167 Q HA 0.492 4.832 4.340 0.000 0.000 0.235 167 Q C -0.458 175.605 176.000 0.104 0.000 1.348 167 Q CA -0.294 55.563 55.803 0.091 0.000 0.990 167 Q CB -0.960 27.811 28.738 0.056 0.000 1.570 167 Q HN 0.584 nan 8.270 nan 0.000 0.575 168 L N -2.893 118.414 121.223 0.140 0.000 2.568 168 L HA 0.817 5.157 4.340 0.000 0.000 0.257 168 L C -1.697 175.313 176.870 0.233 0.000 1.024 168 L CA -1.325 53.603 54.840 0.147 0.000 0.854 168 L CB 2.204 44.330 42.059 0.111 0.000 1.460 168 L HN 0.143 nan 8.230 nan 0.000 0.409 169 D N 1.417 121.942 120.400 0.208 0.000 2.277 169 D HA 0.544 5.185 4.640 0.000 0.000 0.249 169 D C -1.277 175.293 176.300 0.451 0.000 1.134 169 D CA 0.677 54.833 54.000 0.261 0.000 0.863 169 D CB 0.968 41.861 40.800 0.156 0.000 1.143 169 D HN 0.553 nan 8.370 nan 0.000 0.458 170 Y N -0.317 120.164 120.300 0.301 0.000 2.615 170 Y HA 0.751 5.301 4.550 0.000 0.000 0.341 170 Y C -1.194 174.710 175.900 0.006 0.000 1.089 170 Y CA -1.442 56.800 58.100 0.236 0.000 1.049 170 Y CB 1.487 40.021 38.460 0.123 0.000 1.296 170 Y HN 0.079 nan 8.280 nan 0.000 0.470 171 K N 2.027 122.396 120.400 -0.051 0.000 2.535 171 K HA 0.585 4.905 4.320 0.000 0.000 0.251 171 K C -2.152 174.452 176.600 0.006 0.000 0.942 171 K CA -0.390 55.722 56.287 -0.292 0.000 0.798 171 K CB 1.726 33.732 32.500 -0.822 0.000 1.267 171 K HN 0.824 nan 8.250 nan 0.000 0.434 172 I N 3.334 123.942 120.570 0.064 0.000 2.331 172 I HA 0.532 4.702 4.170 0.000 0.000 0.292 172 I C -0.312 175.828 176.117 0.039 0.000 0.998 172 I CA -0.715 60.639 61.300 0.090 0.000 1.267 172 I CB 1.764 39.834 38.000 0.116 0.000 1.386 172 I HN 0.674 nan 8.210 nan 0.000 0.476 173 A N 7.542 130.394 122.820 0.053 0.000 2.343 173 A HA 0.744 5.065 4.320 0.000 0.000 0.316 173 A C -0.609 177.002 177.584 0.045 0.000 1.104 173 A CA -0.547 51.537 52.037 0.078 0.000 0.768 173 A CB 0.820 19.935 19.000 0.192 0.000 1.213 173 A HN 0.667 nan 8.150 nan 0.000 0.456 174 I N 2.173 122.761 120.570 0.029 0.000 2.371 174 I HA 0.095 4.265 4.170 0.000 0.000 0.290 174 I C 0.399 176.492 176.117 -0.040 0.000 1.028 174 I CA -0.300 60.978 61.300 -0.038 0.000 1.345 174 I CB 1.032 38.986 38.000 -0.077 0.000 1.407 174 I HN 0.698 nan 8.210 nan 0.000 0.501 175 N N 7.356 126.006 118.700 -0.084 0.000 2.508 175 N HA 0.114 4.854 4.740 0.000 0.000 0.253 175 N C -1.071 174.370 175.510 -0.115 0.000 1.145 175 N CA -0.404 52.588 53.050 -0.096 0.000 0.973 175 N CB 0.343 38.744 38.487 -0.143 0.000 1.305 175 N HN 0.371 nan 8.380 nan 0.000 0.506 176 L N 3.107 124.249 121.223 -0.135 0.000 2.261 176 L HA 0.333 4.673 4.340 0.000 0.000 0.289 176 L C -0.238 176.564 176.870 -0.114 0.000 1.059 176 L CA -0.358 54.341 54.840 -0.234 0.000 0.816 176 L CB 0.232 42.079 42.059 -0.354 0.000 1.191 176 L HN 0.148 nan 8.230 nan 0.000 0.431 177 K N 3.413 123.761 120.400 -0.086 0.000 2.448 177 K HA 0.264 4.584 4.320 0.000 0.000 0.278 177 K C 1.370 177.954 176.600 -0.027 0.000 1.009 177 K CA 0.347 56.613 56.287 -0.036 0.000 0.995 177 K CB 0.694 33.184 32.500 -0.016 0.000 0.917 177 K HN 0.910 nan 8.250 nan 0.000 0.481 178 G N 1.559 110.354 108.800 -0.008 0.000 2.422 178 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 178 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 178 G C 0.959 175.865 174.900 0.009 0.000 1.146 178 G CA 0.417 45.517 45.100 0.000 0.000 0.769 178 G HN 0.643 nan 8.290 nan 0.000 0.547 179 N N 1.008 119.715 118.700 0.011 0.000 2.370 179 N HA 0.004 4.744 4.740 0.000 0.000 0.198 179 N C 0.283 175.811 175.510 0.031 0.000 1.156 179 N CA -0.078 52.983 53.050 0.018 0.000 0.839 179 N CB 0.008 38.504 38.487 0.014 0.000 0.989 179 N HN 0.169 nan 8.380 nan 0.000 0.468 180 N N 0.826 119.549 118.700 0.038 0.000 2.807 180 N HA 0.027 4.767 4.740 0.000 0.000 0.259 180 N C 0.861 176.443 175.510 0.120 0.000 1.149 180 N CA 0.164 53.257 53.050 0.072 0.000 1.042 180 N CB 0.367 38.892 38.487 0.064 0.000 1.367 180 N HN -0.079 nan 8.380 nan 0.000 0.516 181 T N 1.328 115.940 114.554 0.096 0.000 2.821 181 T HA -0.015 4.336 4.350 0.000 0.000 0.267 181 T C 1.640 176.428 174.700 0.146 0.000 1.046 181 T CA 1.522 63.680 62.100 0.098 0.000 1.139 181 T CB 0.018 68.916 68.868 0.050 0.000 0.871 181 T HN 0.539 nan 8.240 nan 0.000 0.454 182 A N 0.756 123.658 122.820 0.137 0.000 1.940 182 A HA -0.034 4.287 4.320 0.000 0.000 0.219 182 A C 1.994 179.682 177.584 0.173 0.000 1.176 182 A CA 1.820 53.935 52.037 0.130 0.000 0.631 182 A CB -1.174 17.887 19.000 0.103 0.000 0.814 182 A HN 0.671 nan 8.150 nan 0.000 0.446 183 F N 0.349 120.346 119.950 0.080 0.000 2.115 183 F HA -0.326 4.201 4.527 0.000 0.000 0.300 183 F C 2.112 177.970 175.800 0.096 0.000 1.092 183 F CA 2.583 60.630 58.000 0.078 0.000 1.245 183 F CB -0.658 38.386 39.000 0.074 0.000 0.995 183 F HN 0.503 nan 8.300 nan 0.000 0.481 184 H N -0.553 118.552 119.070 0.058 0.000 2.421 184 H HA -0.120 4.436 4.556 0.000 0.000 0.298 184 H C 2.291 177.538 175.328 -0.135 0.000 1.087 184 H CA 1.926 57.945 56.048 -0.048 0.000 1.330 184 H CB -0.081 29.742 29.762 0.101 0.000 1.388 184 H HN 0.379 nan 8.280 nan 0.000 0.526 185 S N -1.213 114.516 115.700 0.049 0.000 2.497 185 S HA 0.080 4.551 4.470 0.000 0.000 0.218 185 S C 1.839 176.402 174.600 -0.061 0.000 1.023 185 S CA 0.056 58.258 58.200 0.003 0.000 0.913 185 S CB 0.314 63.552 63.200 0.065 0.000 0.800 185 S HN 0.273 nan 8.310 nan 0.000 0.505 186 I N 1.723 122.244 120.570 -0.081 0.000 2.556 186 I HA 0.146 4.316 4.170 0.000 0.000 0.251 186 I C 1.846 177.889 176.117 -0.122 0.000 1.105 186 I CA 0.941 62.200 61.300 -0.069 0.000 1.436 186 I CB -0.771 37.220 38.000 -0.014 0.000 1.139 186 I HN 0.344 nan 8.210 nan 0.000 0.438 187 S N 0.166 115.709 115.700 -0.260 0.000 2.599 187 S HA 0.084 4.554 4.470 0.000 0.000 0.236 187 S C 1.698 176.058 174.600 -0.399 0.000 1.077 187 S CA -0.229 57.809 58.200 -0.271 0.000 0.906 187 S CB 0.012 63.093 63.200 -0.200 0.000 0.804 187 S HN 0.198 nan 8.310 nan 0.000 0.497 188 L N 3.661 124.391 121.223 -0.821 0.000 2.051 188 L HA -0.039 4.302 4.340 0.000 0.000 0.214 188 L C -1.388 175.313 176.870 -0.282 0.000 1.076 188 L CA 2.144 56.594 54.840 -0.649 0.000 0.758 188 L CB -1.437 40.166 42.059 -0.760 0.000 0.890 188 L HN 0.112 nan 8.230 nan 0.000 0.433 189 P HA -0.252 nan 4.420 nan 0.000 0.215 189 P C 1.403 178.681 177.300 -0.038 0.000 1.157 189 P CA 1.713 64.746 63.100 -0.111 0.000 0.874 189 P CB -0.309 31.349 31.700 -0.070 0.000 0.790 190 Y N -0.070 120.176 120.300 -0.090 0.000 2.293 190 Y HA -0.162 4.388 4.550 0.000 0.000 0.291 190 Y C 2.071 177.983 175.900 0.020 0.000 1.137 190 Y CA 1.158 59.241 58.100 -0.028 0.000 1.202 190 Y CB -0.708 37.731 38.460 -0.035 0.000 0.990 190 Y HN -0.193 nan 8.280 nan 0.000 0.537 191 I N 0.522 121.096 120.570 0.007 0.000 2.226 191 I HA -0.286 3.885 4.170 0.000 0.000 0.245 191 I C 2.166 178.282 176.117 -0.002 0.000 1.100 191 I CA 1.587 62.892 61.300 0.010 0.000 1.374 191 I CB -1.314 36.712 38.000 0.042 0.000 1.057 191 I HN 0.362 nan 8.210 nan 0.000 0.413 192 E N 0.441 120.608 120.200 -0.055 0.000 2.058 192 E HA -0.263 4.087 4.350 0.000 0.000 0.194 192 E C 2.185 178.728 176.600 -0.094 0.000 0.997 192 E CA 1.148 57.512 56.400 -0.060 0.000 0.801 192 E CB -0.253 29.403 29.700 -0.074 0.000 0.746 192 E HN 0.215 nan 8.360 nan 0.000 0.450 193 L N 0.509 121.635 121.223 -0.161 0.000 1.989 193 L HA -0.178 4.162 4.340 0.000 0.000 0.211 193 L C 2.156 178.872 176.870 -0.256 0.000 1.071 193 L CA 1.612 56.324 54.840 -0.214 0.000 0.749 193 L CB -0.638 41.258 42.059 -0.271 0.000 0.890 193 L HN 0.116 nan 8.230 nan 0.000 0.431 194 F N 0.481 120.102 119.950 -0.548 0.000 2.120 194 F HA -0.313 4.214 4.527 0.000 0.000 0.300 194 F C 2.228 177.925 175.800 -0.173 0.000 1.095 194 F CA 2.056 59.826 58.000 -0.383 0.000 1.249 194 F CB -0.418 38.371 39.000 -0.351 0.000 0.995 194 F HN 0.266 nan 8.300 nan 0.000 0.480 195 N N -0.150 118.516 118.700 -0.057 0.000 2.244 195 N HA -0.143 4.597 4.740 0.000 0.000 0.183 195 N C 2.004 177.412 175.510 -0.169 0.000 1.016 195 N CA 1.832 54.825 53.050 -0.096 0.000 0.866 195 N CB -0.928 37.566 38.487 0.011 0.000 0.980 195 N HN 0.546 nan 8.380 nan 0.000 0.430 196 T N -1.610 112.850 114.554 -0.158 0.000 2.962 196 T HA -0.000 4.350 4.350 0.000 0.000 0.270 196 T C 1.406 176.007 174.700 -0.166 0.000 1.088 196 T CA 0.775 62.794 62.100 -0.134 0.000 1.127 196 T CB 0.023 68.827 68.868 -0.106 0.000 0.883 196 T HN 0.210 nan 8.240 nan 0.000 0.493 197 R N 0.264 120.613 120.500 -0.252 0.000 2.508 197 R HA 0.429 4.769 4.340 0.000 0.000 0.300 197 R C 0.248 176.347 176.300 -0.335 0.000 0.970 197 R CA -0.153 55.799 56.100 -0.247 0.000 1.102 197 R CB 0.716 30.884 30.300 -0.219 0.000 1.246 197 R HN 0.266 nan 8.270 nan 0.000 0.539 198 S N -0.002 115.441 115.700 -0.429 0.000 2.513 198 S HA 0.263 4.733 4.470 0.000 0.000 0.299 198 S C 0.238 174.708 174.600 -0.217 0.000 1.087 198 S CA -0.741 57.209 58.200 -0.416 0.000 1.012 198 S CB 1.253 63.977 63.200 -0.793 0.000 1.044 198 S HN 0.038 nan 8.310 nan 0.000 0.485 199 N N 2.638 121.256 118.700 -0.136 0.000 2.459 199 N HA 0.061 4.801 4.740 0.000 0.000 0.181 199 N C -0.175 175.280 175.510 -0.092 0.000 1.046 199 N CA 0.589 53.585 53.050 -0.090 0.000 0.904 199 N CB -0.139 38.314 38.487 -0.057 0.000 0.964 199 N HN 0.447 nan 8.380 nan 0.000 0.444 200 N N 0.652 119.301 118.700 -0.086 0.000 2.841 200 N HA 0.219 4.959 4.740 0.000 0.000 0.257 200 N C -2.826 172.685 175.510 0.001 0.000 1.396 200 N CA -1.605 51.384 53.050 -0.101 0.000 0.823 200 N CB 1.013 39.395 38.487 -0.176 0.000 1.162 200 N HN 0.007 nan 8.380 nan 0.000 0.503 201 P HA 0.125 nan 4.420 nan 0.000 0.269 201 P C 0.178 177.532 177.300 0.090 0.000 1.209 201 P CA 0.031 63.169 63.100 0.063 0.000 0.776 201 P CB 1.316 33.015 31.700 -0.002 0.000 0.876 202 I N 2.485 123.163 120.570 0.179 0.000 2.396 202 I HA 0.103 4.274 4.170 0.000 0.000 0.289 202 I C 1.028 177.183 176.117 0.064 0.000 1.056 202 I CA -0.502 60.861 61.300 0.107 0.000 1.365 202 I CB 0.834 38.889 38.000 0.092 0.000 1.407 202 I HN 0.159 nan 8.210 nan 0.000 0.509 203 V N 5.647 125.576 119.914 0.026 0.000 3.211 203 V HA 0.544 4.665 4.120 0.000 0.000 0.319 203 V C -0.167 175.946 176.094 0.032 0.000 1.096 203 V CA -0.874 61.434 62.300 0.012 0.000 1.029 203 V CB 2.022 33.821 31.823 -0.039 0.000 1.137 203 V HN 0.364 nan 8.190 nan 0.000 0.453 204 I N 2.096 122.678 120.570 0.019 0.000 2.312 204 I HA 0.275 4.445 4.170 0.000 0.000 0.290 204 I C 0.785 176.910 176.117 0.014 0.000 1.008 204 I CA -0.684 60.624 61.300 0.015 0.000 1.226 204 I CB 0.504 38.504 38.000 -0.001 0.000 1.371 204 I HN 0.913 nan 8.210 nan 0.000 0.468 205 F N 5.546 125.445 119.950 -0.084 0.000 2.065 205 F HA -0.319 4.208 4.527 0.000 0.000 0.298 205 F C 2.091 177.839 175.800 -0.087 0.000 1.112 205 F CA 1.990 59.942 58.000 -0.080 0.000 1.212 205 F CB 0.168 39.126 39.000 -0.069 0.000 0.975 205 F HN 0.502 nan 8.300 nan 0.000 0.476 206 Q N -0.030 119.803 119.800 0.054 0.000 2.364 206 Q HA -0.179 4.161 4.340 0.000 0.000 0.209 206 Q C 1.692 177.593 176.000 -0.166 0.000 0.977 206 Q CA 1.506 57.276 55.803 -0.055 0.000 0.885 206 Q CB -0.293 28.473 28.738 0.046 0.000 0.941 206 Q HN 0.613 nan 8.270 nan 0.000 0.464 207 Q N -1.555 118.153 119.800 -0.154 0.000 2.282 207 Q HA 0.223 4.563 4.340 0.000 0.000 0.206 207 Q C 0.104 175.989 176.000 -0.192 0.000 0.878 207 Q CA 0.054 55.776 55.803 -0.136 0.000 0.944 207 Q CB 0.950 29.649 28.738 -0.065 0.000 1.100 207 Q HN 0.068 nan 8.270 nan 0.000 0.509 208 S N -0.275 115.244 115.700 -0.302 0.000 2.941 208 S HA 0.221 4.691 4.470 0.000 0.000 0.251 208 S C 1.064 175.409 174.600 -0.426 0.000 1.029 208 S CA -0.241 57.779 58.200 -0.300 0.000 1.062 208 S CB 0.414 63.477 63.200 -0.229 0.000 0.977 208 S HN 0.246 nan 8.310 nan 0.000 0.552 209 L N 1.161 122.039 121.223 -0.574 0.000 1.989 209 L HA -0.182 4.158 4.340 0.000 0.000 0.211 209 L C 2.794 179.300 176.870 -0.608 0.000 1.071 209 L CA 1.531 55.923 54.840 -0.746 0.000 0.749 209 L CB -0.644 40.754 42.059 -1.101 0.000 0.890 209 L HN 0.333 nan 8.230 nan 0.000 0.431 210 K N -0.073 120.021 120.400 -0.509 0.000 2.032 210 K HA -0.142 4.179 4.320 0.000 0.000 0.209 210 K C 1.947 178.511 176.600 -0.059 0.000 1.048 210 K CA 1.546 57.750 56.287 -0.139 0.000 0.927 210 K CB -0.721 31.761 32.500 -0.030 0.000 0.712 210 K HN 0.239 nan 8.250 nan 0.000 0.441 211 V N 1.157 121.010 119.914 -0.101 0.000 2.332 211 V HA -0.197 3.924 4.120 0.000 0.000 0.248 211 V C 2.420 178.508 176.094 -0.010 0.000 1.055 211 V CA 2.214 64.483 62.300 -0.053 0.000 1.038 211 V CB -0.455 31.317 31.823 -0.085 0.000 0.651 211 V HN 0.382 nan 8.190 nan 0.000 0.450 212 L N -1.370 119.817 121.223 -0.060 0.000 2.179 212 L HA -0.108 4.232 4.340 0.000 0.000 0.208 212 L C 2.392 179.333 176.870 0.118 0.000 1.096 212 L CA 1.289 56.144 54.840 0.025 0.000 0.779 212 L CB -0.341 41.679 42.059 -0.066 0.000 0.922 212 L HN 0.361 nan 8.230 nan 0.000 0.443 213 M N -0.778 118.861 119.600 0.065 0.000 2.117 213 M HA -0.212 4.268 4.480 0.000 0.000 0.262 213 M C 2.427 178.768 176.300 0.068 0.000 1.065 213 M CA 1.644 57.006 55.300 0.103 0.000 1.114 213 M CB 0.077 32.790 32.600 0.189 0.000 1.361 213 M HN 0.116 nan 8.290 nan 0.000 0.408 214 S N 0.441 116.181 115.700 0.068 0.000 2.353 214 S HA -0.193 4.277 4.470 0.000 0.000 0.222 214 S C 1.512 176.131 174.600 0.032 0.000 1.035 214 S CA 1.757 59.978 58.200 0.035 0.000 1.025 214 S CB -0.632 62.593 63.200 0.043 0.000 0.902 214 S HN 0.637 nan 8.310 nan 0.000 0.440 215 F N 2.507 122.424 119.950 -0.055 0.000 2.091 215 F HA -0.188 4.339 4.527 0.000 0.000 0.299 215 F C 2.258 178.018 175.800 -0.067 0.000 1.103 215 F CA 1.327 59.295 58.000 -0.054 0.000 1.228 215 F CB -0.833 38.146 39.000 -0.035 0.000 0.984 215 F HN 0.178 nan 8.300 nan 0.000 0.477 216 A N 0.253 123.020 122.820 -0.090 0.000 1.972 216 A HA -0.080 4.240 4.320 0.000 0.000 0.219 216 A C 2.168 179.554 177.584 -0.330 0.000 1.169 216 A CA 1.757 53.673 52.037 -0.202 0.000 0.635 216 A CB -1.003 18.004 19.000 0.011 0.000 0.810 216 A HN 0.519 nan 8.150 nan 0.000 0.446 217 L N -1.034 119.985 121.223 -0.340 0.000 2.585 217 L HA 0.114 4.455 4.340 0.000 0.000 0.226 217 L C 1.120 177.557 176.870 -0.723 0.000 1.113 217 L CA -0.142 54.338 54.840 -0.599 0.000 0.876 217 L CB -0.164 41.727 42.059 -0.281 0.000 1.072 217 L HN 0.285 nan 8.230 nan 0.000 0.468 218 K N 0.672 120.811 120.400 -0.436 0.000 2.440 218 K HA 0.205 4.525 4.320 0.000 0.000 0.270 218 K C 0.590 177.032 176.600 -0.264 0.000 0.980 218 K CA 0.533 56.653 56.287 -0.279 0.000 0.953 218 K CB 0.860 33.248 32.500 -0.187 0.000 0.925 218 K HN 0.045 nan 8.250 nan 0.000 0.497 219 G N 0.953 109.696 108.800 -0.094 0.000 3.341 219 G HA2 0.243 4.203 3.960 0.000 0.000 0.177 219 G HA3 0.243 4.203 3.960 0.000 0.000 0.177 219 G C -0.618 174.298 174.900 0.026 0.000 1.236 219 G CA -0.146 44.980 45.100 0.042 0.000 0.888 219 G HN 0.755 nan 8.290 nan 0.000 0.644 220 S N 0.000 115.721 115.700 0.035 0.000 2.498 220 S HA 0.000 4.470 4.470 0.000 0.000 0.327 220 S CA 0.000 58.212 58.200 0.021 0.000 1.107 220 S CB 0.000 63.212 63.200 0.021 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517