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 1lj7_1_H DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFXXXXXXSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.998 176.000 -0.004 0.000 1.003 1 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 1 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 2 T N 0.879 115.438 114.554 0.009 0.000 2.912 2 T HA 0.472 4.822 4.350 0.000 0.000 0.288 2 T C -0.806 173.860 174.700 -0.056 0.000 1.030 2 T CA -0.523 61.574 62.100 -0.005 0.000 1.020 2 T CB 1.665 70.566 68.868 0.055 0.000 1.056 2 T HN 0.347 nan 8.240 nan 0.000 0.480 3 D N 2.207 122.563 120.400 -0.072 0.000 2.456 3 D HA 0.198 4.838 4.640 0.000 0.000 0.219 3 D C 0.611 176.804 176.300 -0.177 0.000 1.126 3 D CA -0.576 53.363 54.000 -0.102 0.000 0.890 3 D CB 0.544 41.313 40.800 -0.052 0.000 1.025 3 D HN 0.211 nan 8.370 nan 0.000 0.511 4 M N 1.231 120.599 119.600 -0.388 0.000 2.682 4 M HA 0.040 4.520 4.480 0.000 0.000 0.235 4 M C 0.619 176.801 176.300 -0.197 0.000 1.114 4 M CA 0.114 55.072 55.300 -0.570 0.000 1.053 4 M CB -1.128 30.562 32.600 -1.516 0.000 1.599 4 M HN 0.155 nan 8.290 nan 0.000 0.520 5 S N 1.110 116.795 115.700 -0.024 0.000 2.626 5 S HA -0.005 4.465 4.470 0.000 0.000 0.303 5 S C 1.144 175.809 174.600 0.107 0.000 1.256 5 S CA 0.450 58.742 58.200 0.153 0.000 1.069 5 S CB 0.072 63.321 63.200 0.081 0.000 0.807 5 S HN 0.505 nan 8.310 nan 0.000 0.500 6 R N 0.573 121.165 120.500 0.153 0.000 3.951 6 R HA -0.145 4.195 4.340 0.000 0.000 0.352 6 R C -0.742 175.549 176.300 -0.015 0.000 1.178 6 R CA 1.503 57.626 56.100 0.038 0.000 0.949 6 R CB -1.434 28.862 30.300 -0.006 0.000 1.452 6 R HN 0.657 nan 8.270 nan 0.000 0.540 7 K N -0.989 119.446 120.400 0.058 0.000 2.433 7 K HA 0.872 5.192 4.320 0.000 0.000 0.252 7 K C -1.034 175.591 176.600 0.042 0.000 1.015 7 K CA -0.543 55.723 56.287 -0.035 0.000 0.860 7 K CB 2.385 34.822 32.500 -0.106 0.000 1.359 7 K HN 0.073 nan 8.250 nan 0.000 0.452 8 A N 0.951 123.720 122.820 -0.085 0.000 2.574 8 A HA 0.644 4.964 4.320 0.000 0.000 0.297 8 A C -1.625 175.899 177.584 -0.100 0.000 1.062 8 A CA -0.780 51.252 52.037 -0.009 0.000 0.686 8 A CB 0.585 19.570 19.000 -0.025 0.000 1.285 8 A HN 0.470 nan 8.150 nan 0.000 0.403 9 F N 0.720 120.777 119.950 0.179 0.000 2.443 9 F HA 0.477 5.004 4.527 0.000 0.000 0.353 9 F C 0.697 176.417 175.800 -0.134 0.000 1.101 9 F CA -0.065 57.899 58.000 -0.060 0.000 1.226 9 F CB 1.677 40.623 39.000 -0.090 0.000 1.140 9 F HN 0.406 nan 8.300 nan 0.000 0.557 10 V N 5.211 125.072 119.914 -0.089 0.000 2.531 10 V HA 0.545 4.665 4.120 0.000 0.000 0.301 10 V C -1.397 174.569 176.094 -0.214 0.000 1.034 10 V CA -0.795 61.481 62.300 -0.040 0.000 0.865 10 V CB 1.143 33.021 31.823 0.092 0.000 0.995 10 V HN 0.516 nan 8.190 nan 0.000 0.424 11 F N 7.952 128.011 119.950 0.181 0.000 2.300 11 F HA 0.513 5.040 4.527 0.000 0.000 0.364 11 F C -1.554 174.315 175.800 0.115 0.000 1.090 11 F CA -2.165 55.911 58.000 0.126 0.000 1.200 11 F CB 1.210 40.259 39.000 0.082 0.000 1.493 11 F HN 0.387 nan 8.300 nan 0.000 0.518 12 P HA -0.167 nan 4.420 nan 0.000 0.214 12 P C -0.296 177.091 177.300 0.146 0.000 1.163 12 P CA 1.692 64.904 63.100 0.188 0.000 0.889 12 P CB 0.164 32.000 31.700 0.226 0.000 0.790 13 K N -1.128 119.366 120.400 0.156 0.000 2.443 13 K HA 0.404 4.724 4.320 0.000 0.000 0.251 13 K C -0.636 176.028 176.600 0.107 0.000 0.972 13 K CA -1.001 55.352 56.287 0.111 0.000 0.833 13 K CB 1.584 34.140 32.500 0.093 0.000 1.317 13 K HN -0.255 nan 8.250 nan 0.000 0.441 14 E N 1.360 121.606 120.200 0.077 0.000 2.493 14 E HA -0.018 4.332 4.350 0.000 0.000 0.255 14 E C -0.730 175.910 176.600 0.067 0.000 0.999 14 E CA 0.303 56.741 56.400 0.065 0.000 0.934 14 E CB 0.499 30.231 29.700 0.054 0.000 0.940 14 E HN 0.631 nan 8.360 nan 0.000 0.473 15 S N 2.572 118.311 115.700 0.066 0.000 2.732 15 S HA 0.355 4.825 4.470 0.000 0.000 0.293 15 S C -0.194 174.440 174.600 0.056 0.000 1.159 15 S CA -0.842 57.396 58.200 0.065 0.000 0.847 15 S CB 1.788 65.036 63.200 0.081 0.000 1.169 15 S HN 0.454 nan 8.310 nan 0.000 0.501 16 D N -1.007 119.427 120.400 0.057 0.000 2.500 16 D HA 0.310 4.950 4.640 0.000 0.000 0.217 16 D C 0.560 176.904 176.300 0.073 0.000 1.159 16 D CA 0.362 54.393 54.000 0.052 0.000 0.828 16 D CB 0.681 41.505 40.800 0.040 0.000 1.039 16 D HN 0.631 nan 8.370 nan 0.000 0.512 17 T N -1.952 112.658 114.554 0.094 0.000 3.041 17 T HA 0.194 4.544 4.350 0.000 0.000 0.276 17 T C 0.414 175.212 174.700 0.162 0.000 0.948 17 T CA -0.282 61.899 62.100 0.136 0.000 0.885 17 T CB 0.654 69.571 68.868 0.082 0.000 1.175 17 T HN -0.165 nan 8.240 nan 0.000 0.529 18 S N 2.884 118.662 115.700 0.129 0.000 2.537 18 S HA 0.684 5.154 4.470 0.000 0.000 0.275 18 S C -0.752 173.987 174.600 0.231 0.000 1.272 18 S CA -0.701 57.559 58.200 0.101 0.000 1.050 18 S CB 0.217 63.505 63.200 0.147 0.000 0.961 18 S HN 0.605 nan 8.310 nan 0.000 0.496 19 Y N -1.250 119.123 120.300 0.121 0.000 2.765 19 Y HA 0.628 5.178 4.550 0.000 0.000 0.350 19 Y C -1.961 173.983 175.900 0.073 0.000 1.196 19 Y CA -1.455 56.705 58.100 0.101 0.000 1.119 19 Y CB 0.301 38.744 38.460 -0.028 0.000 1.368 19 Y HN 0.324 nan 8.280 nan 0.000 0.463 20 V N 1.940 122.001 119.914 0.245 0.000 2.680 20 V HA 0.702 4.822 4.120 0.000 0.000 0.309 20 V C -0.608 175.591 176.094 0.175 0.000 1.052 20 V CA -0.439 61.855 62.300 -0.011 0.000 0.908 20 V CB 1.732 33.318 31.823 -0.394 0.000 1.001 20 V HN 0.848 nan 8.190 nan 0.000 0.431 21 S N 4.827 120.616 115.700 0.148 0.000 2.530 21 S HA 0.695 5.165 4.470 0.000 0.000 0.322 21 S C -1.005 173.677 174.600 0.137 0.000 1.085 21 S CA -0.534 57.755 58.200 0.148 0.000 1.096 21 S CB 0.550 63.851 63.200 0.168 0.000 0.988 21 S HN 0.419 nan 8.310 nan 0.000 0.466 22 L N 4.541 125.841 121.223 0.129 0.000 2.325 22 L HA 0.557 4.897 4.340 0.000 0.000 0.279 22 L C 0.207 177.147 176.870 0.117 0.000 1.054 22 L CA 0.061 55.011 54.840 0.183 0.000 0.804 22 L CB 1.099 43.309 42.059 0.251 0.000 1.200 22 L HN 0.658 nan 8.230 nan 0.000 0.436 23 K N 2.136 122.612 120.400 0.126 0.000 2.367 23 K HA 0.708 5.028 4.320 0.000 0.000 0.263 23 K C -0.703 175.959 176.600 0.104 0.000 1.000 23 K CA -0.362 55.976 56.287 0.085 0.000 0.891 23 K CB 1.525 34.064 32.500 0.064 0.000 1.117 23 K HN 0.720 nan 8.250 nan 0.000 0.443 24 A N 4.044 126.924 122.820 0.101 0.000 2.274 24 A HA 0.393 4.713 4.320 0.000 0.000 0.309 24 A C -2.023 175.624 177.584 0.104 0.000 1.226 24 A CA -1.430 50.682 52.037 0.124 0.000 0.853 24 A CB 0.130 19.230 19.000 0.168 0.000 1.146 24 A HN 0.529 nan 8.150 nan 0.000 0.518 25 P HA 0.148 nan 4.420 nan 0.000 0.225 25 P C -0.602 176.757 177.300 0.097 0.000 1.768 25 P CA -0.181 62.970 63.100 0.085 0.000 0.943 25 P CB -0.247 31.499 31.700 0.076 0.000 1.936 26 L N 2.080 123.368 121.223 0.108 0.000 2.397 26 L HA 0.224 4.564 4.340 0.000 0.000 0.271 26 L C 1.588 178.517 176.870 0.099 0.000 1.148 26 L CA 0.931 55.845 54.840 0.123 0.000 0.825 26 L CB 0.811 42.962 42.059 0.153 0.000 1.117 26 L HN 0.224 nan 8.230 nan 0.000 0.456 27 T N -1.141 113.472 114.554 0.099 0.000 3.051 27 T HA 0.279 4.629 4.350 0.000 0.000 0.254 27 T C 0.538 175.287 174.700 0.081 0.000 0.916 27 T CA -0.314 61.834 62.100 0.079 0.000 0.894 27 T CB 0.356 69.265 68.868 0.069 0.000 1.251 27 T HN 0.312 nan 8.240 nan 0.000 0.517 28 K N 2.787 123.247 120.400 0.100 0.000 2.259 28 K HA 0.539 4.859 4.320 0.000 0.000 0.252 28 K C -2.954 173.719 176.600 0.123 0.000 0.936 28 K CA -2.291 54.056 56.287 0.100 0.000 0.810 28 K CB 1.980 34.541 32.500 0.102 0.000 1.143 28 K HN 0.168 nan 8.250 nan 0.000 0.427 29 P HA 0.098 nan 4.420 nan 0.000 0.271 29 P C -0.454 176.949 177.300 0.172 0.000 1.216 29 P CA -0.617 62.560 63.100 0.129 0.000 0.776 29 P CB 0.474 32.226 31.700 0.087 0.000 0.881 30 L N 3.930 125.283 121.223 0.216 0.000 2.367 30 L HA 0.153 4.493 4.340 0.000 0.000 0.275 30 L C 1.560 178.674 176.870 0.407 0.000 1.129 30 L CA 0.754 55.777 54.840 0.305 0.000 0.839 30 L CB -0.103 42.141 42.059 0.309 0.000 1.133 30 L HN 0.362 nan 8.230 nan 0.000 0.453 31 K N 2.178 122.794 120.400 0.361 0.000 2.402 31 K HA 0.576 4.896 4.320 0.000 0.000 0.204 31 K C -0.464 176.200 176.600 0.107 0.000 1.056 31 K CA 0.114 56.564 56.287 0.273 0.000 1.069 31 K CB 1.014 33.595 32.500 0.136 0.000 0.888 31 K HN 0.660 nan 8.250 nan 0.000 0.546 32 A N 0.786 123.808 122.820 0.336 0.000 2.571 32 A HA 0.567 4.887 4.320 0.000 0.000 0.296 32 A C -1.629 176.268 177.584 0.522 0.000 1.005 32 A CA -0.955 51.208 52.037 0.210 0.000 0.682 32 A CB 0.479 19.486 19.000 0.011 0.000 1.292 32 A HN 0.137 nan 8.150 nan 0.000 0.420 33 F N -1.450 118.684 119.950 0.306 0.000 2.773 33 F HA 0.881 5.408 4.527 0.000 0.000 0.314 33 F C -0.818 175.066 175.800 0.140 0.000 1.160 33 F CA -0.466 57.677 58.000 0.239 0.000 0.920 33 F CB 1.342 40.509 39.000 0.278 0.000 1.323 33 F HN 0.665 nan 8.300 nan 0.000 0.457 34 T N 1.970 116.690 114.554 0.277 0.000 3.109 34 T HA 0.580 4.930 4.350 0.000 0.000 0.311 34 T C -1.810 173.053 174.700 0.272 0.000 1.011 34 T CA -0.704 61.421 62.100 0.042 0.000 1.026 34 T CB 1.391 70.078 68.868 -0.300 0.000 1.047 34 T HN 1.077 nan 8.240 nan 0.000 0.448 35 V N 2.634 122.627 119.914 0.131 0.000 2.588 35 V HA 0.804 4.924 4.120 0.000 0.000 0.304 35 V C -1.059 174.943 176.094 -0.153 0.000 1.042 35 V CA -0.343 61.970 62.300 0.021 0.000 0.877 35 V CB 0.966 32.666 31.823 -0.205 0.000 0.996 35 V HN 1.151 nan 8.190 nan 0.000 0.425 36 c N 6.595 125.125 118.600 -0.117 0.000 2.707 36 c HA 0.974 5.544 4.570 0.000 0.000 0.313 36 c C -0.509 173.400 174.090 -0.301 0.000 1.209 36 c CA -0.743 55.415 56.329 -0.286 0.000 1.635 36 c CB 0.890 43.295 42.510 -0.174 0.000 2.206 36 c HN 1.160 nan 8.230 nan 0.000 0.485 37 L N 0.050 120.991 121.223 -0.470 0.000 2.940 37 L HA 0.644 4.984 4.340 0.000 0.000 0.270 37 L C -1.233 175.388 176.870 -0.415 0.000 1.030 37 L CA -0.529 54.119 54.840 -0.320 0.000 0.928 37 L CB 1.195 43.158 42.059 -0.159 0.000 1.506 37 L HN 0.703 nan 8.230 nan 0.000 0.405 38 H N 0.370 119.242 119.070 -0.330 0.000 2.495 38 H HA 0.842 5.398 4.556 0.000 0.000 0.348 38 H C -1.543 173.484 175.328 -0.503 0.000 1.113 38 H CA -0.101 55.552 56.048 -0.659 0.000 1.195 38 H CB 1.856 30.868 29.762 -1.250 0.000 1.521 38 H HN 0.711 nan 8.280 nan 0.000 0.509 39 F N 2.471 122.183 119.950 -0.396 0.000 2.628 39 F HA 0.438 4.965 4.527 0.000 0.000 0.309 39 F C -2.518 173.311 175.800 0.049 0.000 1.108 39 F CA -1.119 56.823 58.000 -0.097 0.000 0.971 39 F CB 1.088 40.091 39.000 0.006 0.000 1.279 39 F HN 0.404 nan 8.300 nan 0.000 0.441 40 Y N 2.882 123.268 120.300 0.143 0.000 2.346 40 Y HA 0.710 5.260 4.550 0.000 0.000 0.332 40 Y C -1.073 174.923 175.900 0.159 0.000 0.985 40 Y CA -0.965 57.183 58.100 0.081 0.000 1.112 40 Y CB 1.620 40.228 38.460 0.246 0.000 1.170 40 Y HN 1.101 nan 8.280 nan 0.000 0.447 41 T N 3.256 117.824 114.554 0.023 0.000 2.792 41 T HA 0.337 4.687 4.350 0.000 0.000 0.303 41 T C -0.333 174.266 174.700 -0.169 0.000 1.310 41 T CA -0.413 61.580 62.100 -0.179 0.000 1.007 41 T CB 1.858 70.590 68.868 -0.227 0.000 1.335 41 T HN 0.754 nan 8.240 nan 0.000 0.504 42 E N 0.746 120.851 120.200 -0.157 0.000 2.498 42 E HA 0.203 4.553 4.350 0.000 0.000 0.203 42 E C 1.291 177.895 176.600 0.006 0.000 1.013 42 E CA -0.046 56.315 56.400 -0.065 0.000 0.927 42 E CB 0.213 29.872 29.700 -0.068 0.000 1.012 42 E HN 0.384 nan 8.360 nan 0.000 0.482 43 L N 0.525 121.750 121.223 0.003 0.000 2.017 43 L HA -0.161 4.179 4.340 0.000 0.000 0.208 43 L C 2.032 179.070 176.870 0.281 0.000 1.073 43 L CA 1.453 56.381 54.840 0.147 0.000 0.745 43 L CB -1.125 41.046 42.059 0.186 0.000 0.894 43 L HN 0.072 nan 8.230 nan 0.000 0.432 44 S N 0.053 115.936 115.700 0.304 0.000 2.615 44 S HA -0.373 4.098 4.470 0.000 0.000 0.330 44 S C 1.933 176.795 174.600 0.437 0.000 1.300 44 S CA 2.414 60.736 58.200 0.203 0.000 1.166 44 S CB -0.990 62.116 63.200 -0.156 0.000 1.246 44 S HN 0.694 nan 8.310 nan 0.000 0.442 45 S N 0.313 116.164 115.700 0.251 0.000 2.461 45 S HA -0.035 4.435 4.470 0.000 0.000 0.228 45 S C 1.896 176.602 174.600 0.176 0.000 1.005 45 S CA 1.318 59.644 58.200 0.210 0.000 0.942 45 S CB -0.520 62.762 63.200 0.137 0.000 0.776 45 S HN 0.859 nan 8.310 nan 0.000 0.514 46 T N 0.899 115.561 114.554 0.179 0.000 3.082 46 T HA 0.223 4.573 4.350 0.000 0.000 0.235 46 T C 0.823 175.609 174.700 0.143 0.000 0.991 46 T CA -0.121 62.062 62.100 0.137 0.000 1.220 46 T CB -0.123 68.812 68.868 0.112 0.000 0.909 46 T HN 0.623 nan 8.240 nan 0.000 0.424 47 R N 0.097 120.710 120.500 0.188 0.000 3.045 47 R HA 0.764 5.104 4.340 0.000 0.000 0.245 47 R C 0.085 176.504 176.300 0.198 0.000 1.333 47 R CA -0.904 55.295 56.100 0.164 0.000 1.036 47 R CB 0.698 31.083 30.300 0.142 0.000 1.340 47 R HN 0.284 nan 8.270 nan 0.000 0.488 48 G N -0.665 108.202 108.800 0.112 0.000 2.491 48 G HA2 0.627 4.587 3.960 0.000 0.000 0.327 48 G HA3 0.627 4.587 3.960 0.000 0.000 0.327 48 G C -1.491 173.328 174.900 -0.135 0.000 1.189 48 G CA -0.696 44.364 45.100 -0.067 0.000 0.956 48 G HN 0.643 nan 8.290 nan 0.000 0.491 49 Y N -2.206 117.797 120.300 -0.494 0.000 2.677 49 Y HA 0.713 5.263 4.550 0.000 0.000 0.334 49 Y C -0.387 174.942 175.900 -0.952 0.000 1.196 49 Y CA -1.671 56.117 58.100 -0.520 0.000 1.059 49 Y CB 1.069 39.389 38.460 -0.234 0.000 1.315 49 Y HN 0.648 nan 8.280 nan 0.000 0.455 50 S N 0.950 116.536 115.700 -0.190 0.000 2.480 50 S HA 0.582 5.052 4.470 0.000 0.000 0.286 50 S C 0.047 174.663 174.600 0.026 0.000 1.180 50 S CA -0.559 57.616 58.200 -0.041 0.000 1.075 50 S CB 0.193 63.476 63.200 0.138 0.000 0.996 50 S HN 0.724 nan 8.310 nan 0.000 0.487 51 I N 2.936 123.550 120.570 0.075 0.000 2.681 51 I HA 0.322 4.492 4.170 0.000 0.000 0.247 51 I C -0.045 176.197 176.117 0.208 0.000 1.091 51 I CA 0.284 61.608 61.300 0.039 0.000 1.442 51 I CB 0.149 38.116 38.000 -0.055 0.000 1.219 51 I HN 0.584 nan 8.210 nan 0.000 0.451 52 F N 1.047 121.059 119.950 0.104 0.000 2.536 52 F HA 0.497 5.024 4.527 0.000 0.000 0.322 52 F C -0.287 175.607 175.800 0.157 0.000 1.144 52 F CA -0.778 57.305 58.000 0.138 0.000 0.924 52 F CB 1.658 40.760 39.000 0.169 0.000 1.181 52 F HN -0.294 nan 8.300 nan 0.000 0.438 53 S N 6.194 121.671 115.700 -0.372 0.000 2.498 53 S HA 0.492 4.962 4.470 0.000 0.000 0.317 53 S C -1.950 172.392 174.600 -0.430 0.000 1.090 53 S CA -0.316 57.722 58.200 -0.271 0.000 1.089 53 S CB 0.566 63.676 63.200 -0.149 0.000 0.997 53 S HN 0.608 nan 8.310 nan 0.000 0.470 54 Y N 4.259 124.330 120.300 -0.382 0.000 2.363 54 Y HA 0.667 5.217 4.550 0.000 0.000 0.325 54 Y C -0.507 175.312 175.900 -0.134 0.000 0.984 54 Y CA -0.543 57.387 58.100 -0.282 0.000 1.248 54 Y CB 0.979 39.317 38.460 -0.204 0.000 1.116 54 Y HN 0.865 nan 8.280 nan 0.000 0.470 55 A N 3.980 126.739 122.820 -0.102 0.000 2.374 55 A HA 0.867 5.187 4.320 0.000 0.000 0.317 55 A C -0.715 176.936 177.584 0.111 0.000 1.094 55 A CA -0.610 51.447 52.037 0.033 0.000 0.765 55 A CB 1.140 20.144 19.000 0.007 0.000 1.268 55 A HN 0.621 nan 8.150 nan 0.000 0.438 56 T N 0.701 115.341 114.554 0.144 0.000 2.932 56 T HA 0.359 4.709 4.350 0.000 0.000 0.289 56 T C 1.115 175.819 174.700 0.006 0.000 1.039 56 T CA -0.685 61.467 62.100 0.087 0.000 1.024 56 T CB 1.788 70.704 68.868 0.080 0.000 1.090 56 T HN 0.649 nan 8.240 nan 0.000 0.496 57 K N 0.703 120.971 120.400 -0.219 0.000 2.034 57 K HA -0.192 4.128 4.320 0.000 0.000 0.214 57 K C 2.460 179.009 176.600 -0.086 0.000 1.051 57 K CA 1.642 57.782 56.287 -0.244 0.000 0.931 57 K CB -0.027 32.272 32.500 -0.336 0.000 0.715 57 K HN 0.517 nan 8.250 nan 0.000 0.446 58 R N -0.080 120.387 120.500 -0.055 0.000 2.148 58 R HA -0.070 4.270 4.340 0.000 0.000 0.223 58 R C 0.588 176.893 176.300 0.009 0.000 1.088 58 R CA 0.814 56.905 56.100 -0.015 0.000 0.985 58 R CB -0.156 30.145 30.300 0.002 0.000 0.880 58 R HN 0.052 nan 8.270 nan 0.000 0.451 59 Q N 1.573 121.389 119.800 0.026 0.000 2.275 59 Q HA 0.069 4.410 4.340 0.000 0.000 0.266 59 Q C -0.600 175.421 176.000 0.034 0.000 1.002 59 Q CA -0.499 55.319 55.803 0.026 0.000 0.761 59 Q CB 1.912 30.675 28.738 0.041 0.000 1.255 59 Q HN 0.235 nan 8.270 nan 0.000 0.446 60 D N 2.239 122.647 120.400 0.013 0.000 2.317 60 D HA -0.070 4.570 4.640 0.000 0.000 0.211 60 D C -0.407 175.886 176.300 -0.011 0.000 0.966 60 D CA 0.370 54.379 54.000 0.014 0.000 0.876 60 D CB 0.244 41.041 40.800 -0.004 0.000 0.927 60 D HN 0.616 nan 8.370 nan 0.000 0.519 61 N N 0.446 119.125 118.700 -0.036 0.000 2.699 61 N HA 0.048 4.788 4.740 0.000 0.000 0.317 61 N C 0.507 175.963 175.510 -0.090 0.000 1.661 61 N CA -0.195 52.815 53.050 -0.066 0.000 0.979 61 N CB 0.956 39.377 38.487 -0.110 0.000 1.329 61 N HN -0.052 nan 8.380 nan 0.000 0.497 62 E N 1.146 121.337 120.200 -0.014 0.000 2.058 62 E HA -0.091 4.259 4.350 0.000 0.000 0.194 62 E C 0.181 176.669 176.600 -0.185 0.000 0.997 62 E CA 1.168 57.545 56.400 -0.038 0.000 0.801 62 E CB 0.223 30.034 29.700 0.185 0.000 0.746 62 E HN 0.518 nan 8.360 nan 0.000 0.450 63 I N -0.764 119.741 120.570 -0.109 0.000 2.611 63 I HA 0.401 4.571 4.170 0.000 0.000 0.287 63 I C -2.133 174.019 176.117 0.059 0.000 1.184 63 I CA -0.881 60.327 61.300 -0.153 0.000 1.054 63 I CB 1.739 39.519 38.000 -0.367 0.000 1.257 63 I HN 0.002 nan 8.210 nan 0.000 0.435 64 L N 7.803 129.059 121.223 0.055 0.000 2.476 64 L HA 0.683 5.023 4.340 0.000 0.000 0.269 64 L C -1.757 175.318 176.870 0.341 0.000 0.965 64 L CA -0.402 54.557 54.840 0.199 0.000 0.845 64 L CB 1.673 43.785 42.059 0.089 0.000 1.259 64 L HN 0.655 nan 8.230 nan 0.000 0.403 65 I N 5.415 126.289 120.570 0.506 0.000 2.297 65 I HA 0.347 4.517 4.170 0.000 0.000 0.291 65 I C -0.802 175.600 176.117 0.474 0.000 1.033 65 I CA -0.038 61.598 61.300 0.559 0.000 1.253 65 I CB 0.892 39.201 38.000 0.515 0.000 1.396 65 I HN 0.501 nan 8.210 nan 0.000 0.476 66 F N 6.742 126.864 119.950 0.285 0.000 2.611 66 F HA 0.534 5.061 4.527 0.000 0.000 0.324 66 F C -1.369 174.571 175.800 0.233 0.000 1.061 66 F CA -0.726 57.387 58.000 0.189 0.000 0.954 66 F CB 2.417 41.462 39.000 0.076 0.000 1.301 66 F HN 0.399 nan 8.300 nan 0.000 0.482 67 W N 5.150 126.145 121.300 -0.509 0.000 2.453 67 W HA 0.441 5.101 4.660 0.000 0.000 0.310 67 W C -1.378 174.896 176.519 -0.408 0.000 1.000 67 W CA -0.926 56.144 57.345 -0.459 0.000 1.367 67 W CB 1.532 30.448 29.460 -0.907 0.000 1.269 67 W HN 0.616 nan 8.180 nan 0.000 0.418 68 S N 5.300 120.706 115.700 -0.490 0.000 2.430 68 S HA 0.191 4.661 4.470 0.000 0.000 0.289 68 S C 0.187 174.305 174.600 -0.802 0.000 1.143 68 S CA -0.529 57.457 58.200 -0.356 0.000 1.067 68 S CB 1.623 64.726 63.200 -0.161 0.000 0.964 68 S HN 0.493 nan 8.310 nan 0.000 0.485 69 K N 1.892 121.988 120.400 -0.507 0.000 2.580 69 K HA -0.121 4.199 4.320 0.000 0.000 0.278 69 K C 0.060 176.480 176.600 -0.300 0.000 0.960 69 K CA 0.984 57.082 56.287 -0.315 0.000 0.988 69 K CB -0.114 32.363 32.500 -0.039 0.000 0.887 69 K HN 0.868 nan 8.250 nan 0.000 0.509 70 D N 1.125 121.416 120.400 -0.182 0.000 3.059 70 D HA -0.250 4.390 4.640 0.000 0.000 0.222 70 D C 0.710 176.885 176.300 -0.207 0.000 1.185 70 D CA 1.608 55.530 54.000 -0.131 0.000 0.904 70 D CB -0.632 40.123 40.800 -0.075 0.000 1.122 70 D HN 0.576 nan 8.370 nan 0.000 0.410 71 I N -2.161 118.177 120.570 -0.386 0.000 3.746 71 I HA 0.414 4.584 4.170 0.000 0.000 0.262 71 I C 1.524 177.388 176.117 -0.422 0.000 1.153 71 I CA 0.626 61.721 61.300 -0.341 0.000 1.395 71 I CB 0.751 38.567 38.000 -0.307 0.000 1.589 71 I HN 0.190 nan 8.210 nan 0.000 0.441 72 G N -0.420 107.901 108.800 -0.799 0.000 2.334 72 G HA2 0.045 4.005 3.960 0.000 0.000 0.249 72 G HA3 0.045 4.005 3.960 0.000 0.000 0.249 72 G C -1.813 172.681 174.900 -0.677 0.000 1.327 72 G CA -0.824 43.834 45.100 -0.737 0.000 0.979 72 G HN -0.121 nan 8.290 nan 0.000 0.471 73 Y N 0.761 121.079 120.300 0.029 0.000 2.299 73 Y HA 0.639 5.189 4.550 0.000 0.000 0.326 73 Y C 0.926 176.841 175.900 0.026 0.000 1.164 73 Y CA 0.090 58.283 58.100 0.155 0.000 1.234 73 Y CB 1.991 40.560 38.460 0.181 0.000 1.219 73 Y HN 0.553 nan 8.280 nan 0.000 0.497 74 S N 5.122 121.001 115.700 0.298 0.000 2.667 74 S HA 0.391 4.861 4.470 0.000 0.000 0.304 74 S C -1.355 173.428 174.600 0.305 0.000 1.135 74 S CA -0.570 57.738 58.200 0.180 0.000 1.125 74 S CB -0.368 62.895 63.200 0.105 0.000 0.996 74 S HN 0.435 nan 8.310 nan 0.000 0.474 75 F N 5.106 125.118 119.950 0.104 0.000 2.411 75 F HA 0.642 5.169 4.527 0.000 0.000 0.350 75 F C 0.144 175.992 175.800 0.080 0.000 1.114 75 F CA -0.256 57.860 58.000 0.194 0.000 1.135 75 F CB 1.564 40.754 39.000 0.315 0.000 1.120 75 F HN 0.522 nan 8.300 nan 0.000 0.495 76 T N 6.564 120.831 114.554 -0.478 0.000 2.937 76 T HA 0.536 4.886 4.350 0.000 0.000 0.297 76 T C -1.971 172.369 174.700 -0.601 0.000 0.991 76 T CA -0.659 61.149 62.100 -0.486 0.000 0.990 76 T CB 0.856 69.567 68.868 -0.261 0.000 0.991 76 T HN 0.726 nan 8.240 nan 0.000 0.440 77 V N 4.841 124.368 119.914 -0.646 0.000 2.378 77 V HA 0.759 4.879 4.120 0.000 0.000 0.288 77 V C 0.829 176.554 176.094 -0.614 0.000 1.016 77 V CA 0.841 62.771 62.300 -0.617 0.000 0.840 77 V CB 0.477 31.854 31.823 -0.744 0.000 0.994 77 V HN 1.771 nan 8.190 nan 0.000 0.431 78 G N 4.477 112.942 108.800 -0.557 0.000 2.256 78 G HA2 0.094 4.054 3.960 0.000 0.000 0.272 78 G HA3 0.094 4.054 3.960 0.000 0.000 0.272 78 G C 1.395 176.036 174.900 -0.432 0.000 1.076 78 G CA 0.833 45.535 45.100 -0.663 0.000 0.882 78 G HN 2.560 nan 8.290 nan 0.000 0.497 79 G N -1.628 106.995 108.800 -0.296 0.000 2.347 79 G HA2 -0.162 3.798 3.960 0.000 0.000 0.247 79 G HA3 -0.162 3.798 3.960 0.000 0.000 0.247 79 G C 0.763 175.535 174.900 -0.213 0.000 1.037 79 G CA 0.827 45.797 45.100 -0.216 0.000 0.622 79 G HN 1.836 nan 8.290 nan 0.000 0.521 80 S N 1.213 116.763 115.700 -0.250 0.000 2.489 80 S HA 0.498 4.968 4.470 0.000 0.000 0.277 80 S C 0.022 174.491 174.600 -0.219 0.000 1.230 80 S CA -0.157 57.921 58.200 -0.204 0.000 1.053 80 S CB 1.477 64.568 63.200 -0.182 0.000 0.955 80 S HN 0.532 nan 8.310 nan 0.000 0.488 81 E N 3.629 123.719 120.200 -0.183 0.000 2.191 81 E HA 0.565 4.915 4.350 0.000 0.000 0.274 81 E C -1.128 175.375 176.600 -0.163 0.000 0.948 81 E CA -0.542 55.749 56.400 -0.182 0.000 0.802 81 E CB 1.057 30.652 29.700 -0.174 0.000 1.137 81 E HN 0.582 nan 8.360 nan 0.000 0.397 82 I N 3.874 124.345 120.570 -0.165 0.000 2.740 82 I HA 0.338 4.508 4.170 0.000 0.000 0.303 82 I C -1.686 174.260 176.117 -0.285 0.000 1.044 82 I CA -1.123 60.047 61.300 -0.218 0.000 1.064 82 I CB 1.523 39.395 38.000 -0.213 0.000 1.249 82 I HN 0.492 nan 8.210 nan 0.000 0.433 83 L N 6.399 127.395 121.223 -0.378 0.000 2.362 83 L HA 0.460 4.800 4.340 0.000 0.000 0.275 83 L C -1.251 175.334 176.870 -0.476 0.000 0.998 83 L CA -0.054 54.581 54.840 -0.342 0.000 0.820 83 L CB 1.464 43.397 42.059 -0.211 0.000 1.270 83 L HN 0.321 nan 8.230 nan 0.000 0.415 84 F N 2.743 122.605 119.950 -0.147 0.000 2.307 84 F HA 0.358 4.885 4.527 0.000 0.000 0.369 84 F C 0.724 176.485 175.800 -0.066 0.000 1.076 84 F CA -0.897 57.010 58.000 -0.154 0.000 1.149 84 F CB 0.395 39.160 39.000 -0.392 0.000 1.410 84 F HN 0.429 nan 8.300 nan 0.000 0.481 85 E N 1.595 121.838 120.200 0.071 0.000 2.437 85 E HA 0.267 4.617 4.350 0.000 0.000 0.263 85 E C -0.673 175.977 176.600 0.083 0.000 1.030 85 E CA -0.001 56.411 56.400 0.020 0.000 0.934 85 E CB 1.442 31.135 29.700 -0.011 0.000 0.943 85 E HN 0.197 nan 8.360 nan 0.000 0.444 86 V N 4.152 124.093 119.914 0.045 0.000 2.559 86 V HA 0.082 4.202 4.120 0.000 0.000 0.289 86 V C -1.426 174.715 176.094 0.079 0.000 1.036 86 V CA -1.006 61.360 62.300 0.111 0.000 0.887 86 V CB 1.549 33.496 31.823 0.207 0.000 1.022 86 V HN 0.692 nan 8.190 nan 0.000 0.442 87 P HA -0.054 nan 4.420 nan 0.000 0.210 87 P C 0.414 177.761 177.300 0.078 0.000 1.192 87 P CA 0.729 63.860 63.100 0.052 0.000 0.913 87 P CB 0.666 32.390 31.700 0.039 0.000 0.774 88 E N 0.741 120.990 120.200 0.082 0.000 2.044 88 E HA 0.292 4.642 4.350 0.000 0.000 0.282 88 E C -0.800 175.865 176.600 0.109 0.000 1.031 88 E CA -0.582 55.869 56.400 0.085 0.000 0.824 88 E CB 0.862 30.600 29.700 0.063 0.000 1.076 88 E HN -0.156 nan 8.360 nan 0.000 0.395 89 V N 4.451 124.443 119.914 0.131 0.000 2.583 89 V HA 0.270 4.390 4.120 0.000 0.000 0.287 89 V C -0.280 175.861 176.094 0.079 0.000 1.051 89 V CA 0.214 62.592 62.300 0.129 0.000 1.010 89 V CB 1.643 33.574 31.823 0.180 0.000 0.988 89 V HN 0.734 nan 8.190 nan 0.000 0.478 90 T N 5.237 119.822 114.554 0.052 0.000 2.812 90 T HA 0.353 4.703 4.350 0.000 0.000 0.282 90 T C -0.793 173.932 174.700 0.041 0.000 0.990 90 T CA -0.312 61.816 62.100 0.046 0.000 0.960 90 T CB 1.336 70.227 68.868 0.039 0.000 0.948 90 T HN 0.955 nan 8.240 nan 0.000 0.438 91 V N 5.378 125.332 119.914 0.066 0.000 2.397 91 V HA 0.729 4.849 4.120 0.000 0.000 0.262 91 V C -0.074 176.102 176.094 0.137 0.000 1.047 91 V CA 0.780 63.152 62.300 0.119 0.000 1.003 91 V CB -0.848 31.052 31.823 0.129 0.000 1.037 91 V HN 1.215 nan 8.190 nan 0.000 0.480 92 A N 6.518 129.415 122.820 0.128 0.000 2.571 92 A HA 0.686 5.006 4.320 0.000 0.000 0.296 92 A C -3.261 174.156 177.584 -0.278 0.000 1.005 92 A CA -1.079 50.885 52.037 -0.121 0.000 0.682 92 A CB 0.948 19.889 19.000 -0.098 0.000 1.292 92 A HN 0.613 nan 8.150 nan 0.000 0.420 93 P HA 0.322 nan 4.420 nan 0.000 0.265 93 P C -0.408 176.707 177.300 -0.309 0.000 1.193 93 P CA 0.178 63.021 63.100 -0.428 0.000 0.765 93 P CB 0.850 32.378 31.700 -0.287 0.000 0.823 94 V N 3.453 123.075 119.914 -0.486 0.000 2.823 94 V HA 0.570 4.690 4.120 0.000 0.000 0.312 94 V C -1.362 174.408 176.094 -0.538 0.000 1.072 94 V CA -0.800 61.228 62.300 -0.453 0.000 0.937 94 V CB 1.968 33.503 31.823 -0.479 0.000 1.013 94 V HN 0.622 nan 8.190 nan 0.000 0.430 95 H N 5.910 124.654 119.070 -0.543 0.000 2.489 95 H HA 0.765 5.321 4.556 0.000 0.000 0.343 95 H C -0.520 174.487 175.328 -0.534 0.000 1.086 95 H CA -0.244 55.358 56.048 -0.744 0.000 1.198 95 H CB 1.598 30.821 29.762 -0.898 0.000 1.490 95 H HN 0.928 nan 8.280 nan 0.000 0.504 96 I N 1.684 121.647 120.570 -1.012 0.000 2.785 96 I HA 0.651 4.821 4.170 0.000 0.000 0.302 96 I C -1.315 174.259 176.117 -0.905 0.000 1.069 96 I CA -0.936 59.856 61.300 -0.846 0.000 1.045 96 I CB 2.125 39.690 38.000 -0.724 0.000 1.236 96 I HN 0.557 nan 8.210 nan 0.000 0.429 97 c N 2.715 120.866 118.600 -0.749 0.000 2.551 97 c HA 0.757 5.327 4.570 0.000 0.000 0.332 97 c C 0.036 173.783 174.090 -0.572 0.000 1.139 97 c CA -0.200 55.776 56.329 -0.588 0.000 1.328 97 c CB 1.530 43.722 42.510 -0.530 0.000 1.903 97 c HN 0.904 nan 8.230 nan 0.000 0.459 98 T N 1.985 116.234 114.554 -0.509 0.000 2.900 98 T HA 0.878 5.228 4.350 0.000 0.000 0.295 98 T C -0.707 173.765 174.700 -0.380 0.000 1.044 98 T CA -0.155 61.648 62.100 -0.497 0.000 0.995 98 T CB 1.333 69.811 68.868 -0.650 0.000 1.072 98 T HN 1.025 nan 8.240 nan 0.000 0.473 99 S N 2.855 118.343 115.700 -0.353 0.000 2.541 99 S HA 0.737 5.207 4.470 0.000 0.000 0.271 99 S C -1.741 172.716 174.600 -0.237 0.000 1.133 99 S CA -1.020 56.951 58.200 -0.381 0.000 0.876 99 S CB 1.399 64.432 63.200 -0.279 0.000 1.105 99 S HN 0.948 nan 8.310 nan 0.000 0.470 100 W N 1.997 122.924 121.300 -0.622 0.000 2.915 100 W HA 0.699 5.359 4.660 0.000 0.000 0.337 100 W C -1.405 175.028 176.519 -0.143 0.000 1.102 100 W CA -0.478 56.712 57.345 -0.258 0.000 1.224 100 W CB 1.479 30.872 29.460 -0.112 0.000 1.416 100 W HN 0.936 nan 8.180 nan 0.000 0.503 101 E N 4.350 124.001 120.200 -0.915 0.000 2.220 101 E HA 0.201 4.551 4.350 0.000 0.000 0.256 101 E C 0.202 176.090 176.600 -1.185 0.000 0.881 101 E CA -0.147 55.714 56.400 -0.898 0.000 0.766 101 E CB 2.205 31.674 29.700 -0.385 0.000 1.187 101 E HN 0.517 nan 8.360 nan 0.000 0.419 102 S N 3.507 118.346 115.700 -1.435 0.000 2.359 102 S HA -0.260 4.210 4.470 0.000 0.000 0.223 102 S C 1.909 176.361 174.600 -0.245 0.000 1.039 102 S CA 2.026 59.824 58.200 -0.670 0.000 1.042 102 S CB -0.251 62.809 63.200 -0.233 0.000 0.915 102 S HN 0.688 nan 8.310 nan 0.000 0.439 103 A N 0.161 122.858 122.820 -0.205 0.000 2.159 103 A HA -0.128 4.192 4.320 0.000 0.000 0.222 103 A C 2.161 179.699 177.584 -0.076 0.000 1.163 103 A CA 2.532 54.511 52.037 -0.097 0.000 0.664 103 A CB -0.582 18.368 19.000 -0.083 0.000 0.803 103 A HN 0.927 nan 8.150 nan 0.000 0.470 104 S N -5.001 110.631 115.700 -0.114 0.000 2.648 104 S HA 0.421 4.891 4.470 0.000 0.000 0.270 104 S C 1.325 175.906 174.600 -0.032 0.000 1.080 104 S CA 1.085 59.249 58.200 -0.059 0.000 1.159 104 S CB -0.166 62.998 63.200 -0.060 0.000 1.091 104 S HN 2.035 nan 8.310 nan 0.000 0.605 105 G N 1.815 110.564 108.800 -0.084 0.000 2.153 105 G HA2 -0.223 3.737 3.960 0.000 0.000 0.252 105 G HA3 -0.223 3.737 3.960 0.000 0.000 0.252 105 G C -0.062 174.888 174.900 0.083 0.000 0.994 105 G CA 0.331 45.465 45.100 0.056 0.000 0.698 105 G HN 0.633 nan 8.290 nan 0.000 0.521 106 I N 0.777 121.340 120.570 -0.011 0.000 2.337 106 I HA 0.392 4.562 4.170 0.000 0.000 0.291 106 I C 0.523 176.691 176.117 0.086 0.000 1.046 106 I CA -0.456 60.868 61.300 0.041 0.000 1.324 106 I CB 1.471 39.471 38.000 0.000 0.000 1.409 106 I HN 0.009 nan 8.210 nan 0.000 0.494 107 V N 7.575 127.607 119.914 0.198 0.000 2.417 107 V HA 0.415 4.535 4.120 0.000 0.000 0.291 107 V C -0.212 175.997 176.094 0.192 0.000 1.024 107 V CA -0.237 62.218 62.300 0.258 0.000 0.861 107 V CB 1.739 33.857 31.823 0.491 0.000 0.985 107 V HN 0.741 nan 8.190 nan 0.000 0.436 108 E N 4.847 125.089 120.200 0.069 0.000 2.222 108 E HA 0.507 4.857 4.350 0.000 0.000 0.272 108 E C -1.711 174.831 176.600 -0.096 0.000 0.982 108 E CA -0.546 55.853 56.400 -0.002 0.000 0.842 108 E CB 2.430 32.216 29.700 0.142 0.000 1.144 108 E HN 0.666 nan 8.360 nan 0.000 0.397 109 F N 2.454 122.066 119.950 -0.564 0.000 2.745 109 F HA 0.315 4.842 4.527 0.000 0.000 0.343 109 F C -1.848 173.576 175.800 -0.627 0.000 1.196 109 F CA -0.617 56.952 58.000 -0.719 0.000 1.021 109 F CB 0.713 38.787 39.000 -1.544 0.000 1.297 109 F HN 0.404 nan 8.300 nan 0.000 0.486 110 W N 5.988 126.873 121.300 -0.691 0.000 2.433 110 W HA 0.709 5.369 4.660 0.000 0.000 0.315 110 W C -1.179 174.978 176.519 -0.604 0.000 1.087 110 W CA -1.087 55.948 57.345 -0.517 0.000 1.205 110 W CB 1.528 30.726 29.460 -0.438 0.000 1.288 110 W HN 0.171 nan 8.180 nan 0.000 0.504 111 V N 3.716 123.500 119.914 -0.216 0.000 2.487 111 V HA 0.193 4.313 4.120 0.000 0.000 0.298 111 V C -0.284 175.671 176.094 -0.232 0.000 1.028 111 V CA -1.117 61.044 62.300 -0.231 0.000 0.860 111 V CB 1.541 33.323 31.823 -0.069 0.000 0.991 111 V HN 0.637 nan 8.190 nan 0.000 0.427 112 D N 4.207 124.414 120.400 -0.321 0.000 2.701 112 D HA -0.205 4.435 4.640 0.000 0.000 0.235 112 D C 1.389 177.177 176.300 -0.853 0.000 1.155 112 D CA 1.874 55.573 54.000 -0.502 0.000 0.649 112 D CB -0.986 39.678 40.800 -0.226 0.000 1.050 112 D HN 1.442 nan 8.370 nan 0.000 0.425 113 G N -0.989 107.308 108.800 -0.837 0.000 2.234 113 G HA2 -0.385 3.575 3.960 0.000 0.000 0.260 113 G HA3 -0.385 3.575 3.960 0.000 0.000 0.260 113 G C 0.409 175.283 174.900 -0.044 0.000 0.987 113 G CA 0.818 45.569 45.100 -0.583 0.000 0.625 113 G HN 0.496 nan 8.290 nan 0.000 0.532 114 K N 1.675 122.030 120.400 -0.074 0.000 2.182 114 K HA 0.581 4.901 4.320 0.000 0.000 0.262 114 K C -2.464 174.016 176.600 -0.201 0.000 0.957 114 K CA -1.996 54.258 56.287 -0.055 0.000 0.842 114 K CB 2.569 35.019 32.500 -0.084 0.000 1.099 114 K HN 0.086 nan 8.250 nan 0.000 0.438 115 P HA 0.281 nan 4.420 nan 0.000 0.286 115 P C -1.070 175.879 177.300 -0.585 0.000 1.261 115 P CA -0.698 61.777 63.100 -1.042 0.000 0.821 115 P CB 1.119 31.674 31.700 -1.909 0.000 1.013 116 R N 1.171 121.350 120.500 -0.535 0.000 2.536 116 R HA 0.407 4.747 4.340 0.000 0.000 0.279 116 R C -0.069 176.092 176.300 -0.231 0.000 1.001 116 R CA -1.148 54.780 56.100 -0.286 0.000 1.027 116 R CB 0.407 30.555 30.300 -0.254 0.000 1.096 116 R HN 0.276 nan 8.270 nan 0.000 0.502 117 V N 2.706 122.573 119.914 -0.078 0.000 2.975 117 V HA -0.154 3.966 4.120 0.000 0.000 0.300 117 V C 1.386 177.502 176.094 0.036 0.000 1.186 117 V CA 0.722 63.007 62.300 -0.025 0.000 1.311 117 V CB -0.279 31.561 31.823 0.029 0.000 0.917 117 V HN 0.526 nan 8.190 nan 0.000 0.512 118 R N 3.220 123.726 120.500 0.010 0.000 2.615 118 R HA 0.530 4.870 4.340 0.000 0.000 0.270 118 R C -0.265 176.101 176.300 0.110 0.000 1.081 118 R CA -0.435 55.699 56.100 0.056 0.000 1.154 118 R CB 0.666 30.977 30.300 0.017 0.000 1.063 118 R HN 0.696 nan 8.270 nan 0.000 0.519 119 K N -0.091 120.398 120.400 0.147 0.000 2.495 119 K HA 0.299 4.619 4.320 0.000 0.000 0.268 119 K C -1.114 175.551 176.600 0.109 0.000 1.008 119 K CA -0.747 55.605 56.287 0.107 0.000 0.882 119 K CB 2.265 34.811 32.500 0.076 0.000 1.443 119 K HN 0.328 nan 8.250 nan 0.000 0.447 120 S N 1.015 116.761 115.700 0.077 0.000 2.454 120 S HA 0.683 5.153 4.470 0.000 0.000 0.306 120 S C -1.651 173.016 174.600 0.112 0.000 1.100 120 S CA -0.671 57.586 58.200 0.095 0.000 1.087 120 S CB 0.427 63.663 63.200 0.060 0.000 1.019 120 S HN 0.413 nan 8.310 nan 0.000 0.480 121 L N 4.561 125.898 121.223 0.191 0.000 2.588 121 L HA 0.505 4.845 4.340 0.000 0.000 0.263 121 L C -0.905 176.144 176.870 0.297 0.000 0.935 121 L CA -0.223 54.729 54.840 0.187 0.000 0.891 121 L CB 1.386 43.554 42.059 0.181 0.000 1.318 121 L HN 0.707 nan 8.230 nan 0.000 0.409 122 K N 3.589 124.094 120.400 0.174 0.000 4.814 122 K HA -0.204 4.116 4.320 0.000 0.000 0.295 122 K C -0.276 176.604 176.600 0.466 0.000 0.828 122 K CA 0.691 57.107 56.287 0.215 0.000 0.895 122 K CB -0.434 32.063 32.500 -0.006 0.000 1.810 122 K HN 0.627 nan 8.250 nan 0.000 0.418 123 K N 0.230 120.820 120.400 0.316 0.000 2.185 123 K HA 0.165 4.485 4.320 0.000 0.000 0.271 123 K C 1.316 178.080 176.600 0.273 0.000 1.013 123 K CA 1.109 57.556 56.287 0.265 0.000 0.943 123 K CB 0.816 33.401 32.500 0.140 0.000 0.998 123 K HN 0.641 nan 8.250 nan 0.000 0.468 124 G N 2.425 111.361 108.800 0.228 0.000 2.257 124 G HA2 -0.342 3.618 3.960 0.000 0.000 0.267 124 G HA3 -0.342 3.618 3.960 0.000 0.000 0.267 124 G C 0.160 175.229 174.900 0.282 0.000 0.984 124 G CA 0.746 45.963 45.100 0.194 0.000 0.626 124 G HN 0.700 nan 8.290 nan 0.000 0.540 125 Y N 1.645 122.151 120.300 0.343 0.000 2.546 125 Y HA 0.425 4.975 4.550 0.000 0.000 0.351 125 Y C 0.665 176.808 175.900 0.404 0.000 1.266 125 Y CA 1.451 59.745 58.100 0.322 0.000 1.487 125 Y CB 0.805 39.419 38.460 0.257 0.000 1.365 125 Y HN 0.068 nan 8.280 nan 0.000 0.642 126 T N 4.802 118.987 114.554 -0.616 0.000 2.930 126 T HA 0.309 4.659 4.350 0.000 0.000 0.313 126 T C -1.113 173.429 174.700 -0.263 0.000 1.019 126 T CA -0.619 61.354 62.100 -0.212 0.000 1.004 126 T CB 0.289 69.045 68.868 -0.187 0.000 0.987 126 T HN 0.457 nan 8.240 nan 0.000 0.456 127 V N 3.427 123.437 119.914 0.160 0.000 2.585 127 V HA 0.362 4.482 4.120 0.000 0.000 0.296 127 V C 1.452 177.630 176.094 0.141 0.000 1.035 127 V CA -0.205 62.201 62.300 0.177 0.000 1.084 127 V CB 0.788 32.638 31.823 0.045 0.000 0.953 127 V HN 0.967 nan 8.190 nan 0.000 0.483 128 G N 3.181 112.084 108.800 0.172 0.000 2.554 128 G HA2 0.362 4.322 3.960 0.000 0.000 0.238 128 G HA3 0.362 4.322 3.960 0.000 0.000 0.238 128 G C 0.844 175.875 174.900 0.218 0.000 1.259 128 G CA 0.229 45.422 45.100 0.155 0.000 0.843 128 G HN 1.037 nan 8.290 nan 0.000 0.582 129 A N 0.799 123.711 122.820 0.154 0.000 1.881 129 A HA 0.210 4.530 4.320 0.000 0.000 0.210 129 A C 1.381 179.047 177.584 0.137 0.000 1.239 129 A CA 0.928 53.066 52.037 0.169 0.000 0.629 129 A CB -0.425 18.647 19.000 0.119 0.000 0.906 129 A HN 0.783 nan 8.150 nan 0.000 0.460 130 E N 0.538 120.782 120.200 0.074 0.000 2.159 130 E HA 0.515 4.865 4.350 0.000 0.000 0.272 130 E C -0.285 176.333 176.600 0.031 0.000 1.138 130 E CA 0.060 56.486 56.400 0.043 0.000 0.915 130 E CB 0.288 29.991 29.700 0.005 0.000 1.028 130 E HN 0.428 nan 8.360 nan 0.000 0.423 131 A N 3.143 125.965 122.820 0.004 0.000 2.564 131 A HA 0.595 4.915 4.320 0.000 0.000 0.288 131 A C -0.873 176.668 177.584 -0.072 0.000 1.164 131 A CA -0.709 51.295 52.037 -0.056 0.000 0.712 131 A CB 2.136 20.748 19.000 -0.647 0.000 1.303 131 A HN 0.559 nan 8.150 nan 0.000 0.418 132 S N 0.542 116.133 115.700 -0.182 0.000 2.520 132 S HA 0.611 5.081 4.470 0.000 0.000 0.324 132 S C -0.790 173.564 174.600 -0.409 0.000 1.069 132 S CA -0.404 57.557 58.200 -0.399 0.000 1.121 132 S CB -0.568 62.102 63.200 -0.883 0.000 0.971 132 S HN 0.481 nan 8.310 nan 0.000 0.463 133 I N 5.497 125.878 120.570 -0.316 0.000 2.342 133 I HA 0.477 4.647 4.170 0.000 0.000 0.291 133 I C -0.096 175.901 176.117 -0.201 0.000 1.010 133 I CA -0.356 60.768 61.300 -0.293 0.000 1.308 133 I CB 1.102 39.031 38.000 -0.118 0.000 1.400 133 I HN 0.561 nan 8.210 nan 0.000 0.488 134 I N 6.551 126.970 120.570 -0.253 0.000 2.647 134 I HA 0.366 4.536 4.170 0.000 0.000 0.295 134 I C -1.166 174.910 176.117 -0.069 0.000 1.078 134 I CA -0.900 60.324 61.300 -0.126 0.000 1.048 134 I CB 2.393 40.269 38.000 -0.208 0.000 1.239 134 I HN 0.245 nan 8.210 nan 0.000 0.421 135 L N 3.920 125.180 121.223 0.062 0.000 2.329 135 L HA 0.648 4.988 4.340 0.000 0.000 0.279 135 L C 0.818 177.681 176.870 -0.011 0.000 1.014 135 L CA 0.256 55.165 54.840 0.116 0.000 0.814 135 L CB 1.209 43.430 42.059 0.271 0.000 1.257 135 L HN 0.883 nan 8.230 nan 0.000 0.424 136 G N 1.392 110.081 108.800 -0.185 0.000 2.253 136 G HA2 -0.180 3.780 3.960 0.000 0.000 0.251 136 G HA3 -0.180 3.780 3.960 0.000 0.000 0.251 136 G C 0.359 175.070 174.900 -0.315 0.000 0.998 136 G CA -0.183 44.575 45.100 -0.571 0.000 0.621 136 G HN 0.466 nan 8.290 nan 0.000 0.524 137 Q N -0.277 119.436 119.800 -0.146 0.000 2.484 137 Q HA 0.540 4.880 4.340 0.000 0.000 0.285 137 Q C -1.096 174.868 176.000 -0.060 0.000 1.097 137 Q CA -0.747 55.000 55.803 -0.093 0.000 0.802 137 Q CB 1.767 30.447 28.738 -0.097 0.000 1.444 137 Q HN 0.288 nan 8.270 nan 0.000 0.429 138 E N 1.869 122.057 120.200 -0.021 0.000 2.055 138 E HA 0.148 4.498 4.350 0.000 0.000 0.274 138 E C -1.019 175.547 176.600 -0.055 0.000 0.949 138 E CA -0.355 56.056 56.400 0.017 0.000 0.775 138 E CB 0.846 30.618 29.700 0.120 0.000 1.097 138 E HN 0.450 nan 8.360 nan 0.000 0.404 139 Q N 2.707 122.450 119.800 -0.095 0.000 2.271 139 Q HA 0.003 4.343 4.340 0.000 0.000 0.273 139 Q C -0.186 175.766 176.000 -0.080 0.000 1.051 139 Q CA 0.456 56.182 55.803 -0.127 0.000 0.901 139 Q CB 0.706 29.349 28.738 -0.159 0.000 1.174 139 Q HN 0.441 nan 8.270 nan 0.000 0.385 140 D N 0.416 120.773 120.400 -0.072 0.000 2.469 140 D HA 0.109 4.749 4.640 0.000 0.000 0.213 140 D C -0.687 175.589 176.300 -0.040 0.000 1.135 140 D CA -0.004 53.964 54.000 -0.053 0.000 0.834 140 D CB 0.783 41.555 40.800 -0.047 0.000 1.009 140 D HN 0.361 nan 8.370 nan 0.000 0.507 141 S N -1.145 114.528 115.700 -0.045 0.000 2.579 141 S HA 0.403 4.873 4.470 0.000 0.000 0.272 141 S C -0.734 173.864 174.600 -0.003 0.000 1.141 141 S CA -0.950 57.245 58.200 -0.009 0.000 0.843 141 S CB 0.461 63.652 63.200 -0.016 0.000 1.122 141 S HN -0.003 nan 8.310 nan 0.000 0.468 150 Q N 1.378 121.244 119.800 0.110 0.000 2.141 150 Q HA 0.349 4.689 4.340 0.000 0.000 0.248 150 Q C -0.205 175.852 176.000 0.095 0.000 0.834 150 Q CA -0.117 55.778 55.803 0.154 0.000 1.096 150 Q CB 1.363 30.236 28.738 0.224 0.000 1.189 150 Q HN 0.366 nan 8.270 nan 0.000 0.471 151 S N 1.124 116.857 115.700 0.055 0.000 2.578 151 S HA 0.470 4.941 4.470 0.000 0.000 0.283 151 S C -0.624 173.939 174.600 -0.062 0.000 1.195 151 S CA -0.665 57.524 58.200 -0.018 0.000 1.050 151 S CB 0.776 63.966 63.200 -0.017 0.000 1.012 151 S HN 0.359 nan 8.310 nan 0.000 0.511 152 L N 5.480 126.578 121.223 -0.209 0.000 2.290 152 L HA 0.610 4.950 4.340 0.000 0.000 0.284 152 L C -1.139 175.602 176.870 -0.216 0.000 1.078 152 L CA 0.072 54.733 54.840 -0.299 0.000 0.815 152 L CB 1.043 42.861 42.059 -0.402 0.000 1.162 152 L HN 0.427 nan 8.230 nan 0.000 0.435 153 V N 6.735 126.569 119.914 -0.134 0.000 2.326 153 V HA 0.927 5.047 4.120 0.000 0.000 0.281 153 V C 0.505 176.617 176.094 0.029 0.000 1.015 153 V CA 0.443 62.752 62.300 0.016 0.000 0.823 153 V CB 0.109 31.936 31.823 0.007 0.000 1.009 153 V HN 1.148 nan 8.190 nan 0.000 0.436 154 G N 4.913 113.825 108.800 0.186 0.000 2.366 154 G HA2 0.143 4.103 3.960 0.000 0.000 0.190 154 G HA3 0.143 4.103 3.960 0.000 0.000 0.190 154 G C -1.981 173.114 174.900 0.325 0.000 1.299 154 G CA -0.604 44.585 45.100 0.149 0.000 1.056 154 G HN 0.521 nan 8.290 nan 0.000 0.468 155 D N -0.164 120.448 120.400 0.354 0.000 2.342 155 D HA 0.773 5.413 4.640 0.000 0.000 0.243 155 D C -0.487 176.200 176.300 0.644 0.000 1.019 155 D CA -0.142 54.147 54.000 0.482 0.000 0.864 155 D CB 2.599 43.659 40.800 0.433 0.000 1.315 155 D HN 0.667 nan 8.370 nan 0.000 0.468 156 I N 0.042 121.025 120.570 0.689 0.000 2.692 156 I HA 0.729 4.899 4.170 0.000 0.000 0.293 156 I C -0.866 175.619 176.117 0.613 0.000 1.200 156 I CA -0.136 61.544 61.300 0.634 0.000 1.036 156 I CB 1.587 39.934 38.000 0.577 0.000 1.258 156 I HN 0.519 nan 8.210 nan 0.000 0.421 157 G N 3.447 112.487 108.800 0.400 0.000 2.548 157 G HA2 0.221 4.181 3.960 0.000 0.000 0.301 157 G HA3 0.221 4.181 3.960 0.000 0.000 0.301 157 G C -0.652 173.896 174.900 -0.587 0.000 1.349 157 G CA -0.469 44.604 45.100 -0.045 0.000 0.792 157 G HN 0.798 nan 8.290 nan 0.000 0.481 158 N N -1.540 116.136 118.700 -1.706 0.000 2.735 158 N HA -0.193 4.547 4.740 0.000 0.000 0.248 158 N C 0.240 175.360 175.510 -0.650 0.000 1.083 158 N CA 0.819 53.160 53.050 -1.181 0.000 0.703 158 N CB -0.947 37.439 38.487 -0.169 0.000 1.005 158 N HN 1.233 nan 8.380 nan 0.000 0.550 159 V N -1.160 118.340 119.914 -0.690 0.000 2.614 159 V HA 0.524 4.644 4.120 0.000 0.000 0.291 159 V C 0.228 176.358 176.094 0.059 0.000 1.049 159 V CA -0.255 61.969 62.300 -0.127 0.000 1.038 159 V CB 1.392 33.297 31.823 0.136 0.000 0.980 159 V HN 0.231 nan 8.190 nan 0.000 0.481 160 N N 5.243 123.927 118.700 -0.026 0.000 2.484 160 N HA 0.520 5.260 4.740 0.000 0.000 0.269 160 N C -1.529 173.884 175.510 -0.162 0.000 1.237 160 N CA -0.591 52.377 53.050 -0.137 0.000 0.838 160 N CB 2.356 40.639 38.487 -0.340 0.000 1.593 160 N HN 0.829 nan 8.380 nan 0.000 0.485 161 M N 1.389 120.812 119.600 -0.296 0.000 2.277 161 M HA 0.420 4.900 4.480 0.000 0.000 0.282 161 M C -1.883 174.397 176.300 -0.034 0.000 1.074 161 M CA -0.531 54.779 55.300 0.016 0.000 0.954 161 M CB 2.237 34.914 32.600 0.128 0.000 1.672 161 M HN 0.500 nan 8.290 nan 0.000 0.471 162 W N 2.600 123.891 121.300 -0.015 0.000 2.639 162 W HA 0.293 4.953 4.660 0.000 0.000 0.347 162 W C 0.186 176.737 176.519 0.054 0.000 1.067 162 W CA -0.552 56.755 57.345 -0.062 0.000 1.218 162 W CB 1.466 30.625 29.460 -0.502 0.000 1.393 162 W HN 0.675 nan 8.180 nan 0.000 0.557 163 D N 0.150 120.809 120.400 0.432 0.000 2.336 163 D HA 0.075 4.715 4.640 0.000 0.000 0.228 163 D C -0.323 176.268 176.300 0.485 0.000 1.120 163 D CA 0.053 54.313 54.000 0.434 0.000 0.839 163 D CB -0.648 40.378 40.800 0.377 0.000 0.932 163 D HN 0.143 nan 8.370 nan 0.000 0.509 164 F N -2.438 117.662 119.950 0.249 0.000 2.662 164 F HA 0.607 5.134 4.527 0.000 0.000 0.312 164 F C -1.056 174.763 175.800 0.032 0.000 1.113 164 F CA -1.872 56.201 58.000 0.122 0.000 0.951 164 F CB 0.917 39.972 39.000 0.093 0.000 1.344 164 F HN -0.307 nan 8.300 nan 0.000 0.462 165 V N 3.701 123.654 119.914 0.065 0.000 2.427 165 V HA 0.153 4.274 4.120 0.000 0.000 0.268 165 V C 0.156 176.144 176.094 -0.176 0.000 1.046 165 V CA -0.311 61.913 62.300 -0.127 0.000 0.970 165 V CB 0.374 32.151 31.823 -0.076 0.000 1.001 165 V HN 0.572 nan 8.190 nan 0.000 0.476 166 L N 5.336 126.282 121.223 -0.461 0.000 2.485 166 L HA 0.182 4.522 4.340 0.000 0.000 0.275 166 L C 0.934 177.614 176.870 -0.316 0.000 1.207 166 L CA 0.894 55.430 54.840 -0.507 0.000 0.855 166 L CB 1.193 42.747 42.059 -0.842 0.000 1.114 166 L HN 0.916 nan 8.230 nan 0.000 0.485 167 S N 4.333 119.900 115.700 -0.220 0.000 2.617 167 S HA 0.418 4.888 4.470 0.000 0.000 0.269 167 S C -1.806 172.633 174.600 -0.270 0.000 1.292 167 S CA -0.996 57.112 58.200 -0.153 0.000 1.010 167 S CB 1.059 64.215 63.200 -0.073 0.000 0.944 167 S HN 0.524 nan 8.310 nan 0.000 0.536 168 P HA -0.127 nan 4.420 nan 0.000 0.214 168 P C 1.018 178.137 177.300 -0.301 0.000 1.163 168 P CA 1.361 64.275 63.100 -0.310 0.000 0.889 168 P CB -0.080 31.686 31.700 0.111 0.000 0.790 169 D N -0.417 119.897 120.400 -0.143 0.000 2.133 169 D HA -0.204 4.436 4.640 0.000 0.000 0.192 169 D C 1.848 178.057 176.300 -0.152 0.000 1.001 169 D CA 1.257 55.194 54.000 -0.107 0.000 0.844 169 D CB -0.361 40.406 40.800 -0.055 0.000 0.944 169 D HN 0.384 nan 8.370 nan 0.000 0.447 170 E N 0.400 120.486 120.200 -0.190 0.000 2.031 170 E HA -0.140 4.210 4.350 0.000 0.000 0.193 170 E C 2.553 178.962 176.600 -0.318 0.000 0.994 170 E CA 0.581 56.855 56.400 -0.210 0.000 0.800 170 E CB -0.166 29.388 29.700 -0.244 0.000 0.752 170 E HN 0.367 nan 8.360 nan 0.000 0.447 171 I N 1.870 122.136 120.570 -0.508 0.000 2.208 171 I HA -0.304 3.866 4.170 0.000 0.000 0.245 171 I C 2.614 178.477 176.117 -0.423 0.000 1.097 171 I CA 1.079 61.988 61.300 -0.651 0.000 1.363 171 I CB -0.625 36.658 38.000 -1.195 0.000 1.051 171 I HN 0.216 nan 8.210 nan 0.000 0.413 172 N N 0.528 119.027 118.700 -0.335 0.000 2.069 172 N HA -0.199 4.541 4.740 0.000 0.000 0.191 172 N C 1.778 177.257 175.510 -0.051 0.000 1.031 172 N CA 2.174 55.150 53.050 -0.124 0.000 0.852 172 N CB 0.051 38.496 38.487 -0.069 0.000 1.018 172 N HN 0.270 nan 8.380 nan 0.000 0.423 173 T N 1.397 115.908 114.554 -0.072 0.000 2.652 173 T HA -0.134 4.216 4.350 0.000 0.000 0.267 173 T C 1.989 176.696 174.700 0.011 0.000 1.039 173 T CA 1.236 63.327 62.100 -0.015 0.000 1.153 173 T CB -0.255 68.622 68.868 0.014 0.000 0.863 173 T HN 0.167 nan 8.240 nan 0.000 0.428 174 I N 0.226 120.777 120.570 -0.032 0.000 2.151 174 I HA -0.210 3.960 4.170 0.000 0.000 0.243 174 I C 2.095 178.161 176.117 -0.084 0.000 1.080 174 I CA 1.417 62.687 61.300 -0.051 0.000 1.339 174 I CB -0.512 37.327 38.000 -0.267 0.000 1.039 174 I HN 0.272 nan 8.210 nan 0.000 0.409 175 Y N 0.636 120.758 120.300 -0.297 0.000 2.097 175 Y HA -0.226 4.324 4.550 0.000 0.000 0.282 175 Y C 2.125 177.895 175.900 -0.216 0.000 1.152 175 Y CA 1.445 59.293 58.100 -0.419 0.000 1.136 175 Y CB -0.486 37.780 38.460 -0.324 0.000 0.975 175 Y HN 0.018 nan 8.280 nan 0.000 0.498 176 L N 0.837 121.901 121.223 -0.264 0.000 2.642 176 L HA 0.072 4.412 4.340 0.000 0.000 0.236 176 L C 1.735 178.511 176.870 -0.156 0.000 1.169 176 L CA 1.458 56.125 54.840 -0.288 0.000 0.851 176 L CB -1.699 40.279 42.059 -0.136 0.000 0.968 176 L HN 0.573 nan 8.230 nan 0.000 0.453 177 G N -0.992 107.769 108.800 -0.065 0.000 2.204 177 G HA2 -0.172 3.788 3.960 0.000 0.000 0.244 177 G HA3 -0.172 3.788 3.960 0.000 0.000 0.244 177 G C 0.683 175.644 174.900 0.102 0.000 1.062 177 G CA 0.053 45.188 45.100 0.059 0.000 0.798 177 G HN 0.690 nan 8.290 nan 0.000 0.496 178 G N -0.374 108.508 108.800 0.137 0.000 2.528 178 G HA2 0.733 4.693 3.960 0.000 0.000 0.289 178 G HA3 0.733 4.693 3.960 0.000 0.000 0.289 178 G C -1.987 173.014 174.900 0.168 0.000 1.192 178 G CA -0.964 44.206 45.100 0.118 0.000 0.921 178 G HN 0.247 nan 8.290 nan 0.000 0.512 179 P HA 0.460 nan 4.420 nan 0.000 0.278 179 P C -0.932 176.391 177.300 0.040 0.000 1.238 179 P CA -0.258 62.758 63.100 -0.141 0.000 0.794 179 P CB 0.770 32.411 31.700 -0.099 0.000 0.955 180 F N -2.187 117.854 119.950 0.152 0.000 2.664 180 F HA 0.712 5.239 4.527 0.000 0.000 0.317 180 F C -0.366 175.565 175.800 0.218 0.000 1.108 180 F CA -1.158 56.984 58.000 0.238 0.000 0.957 180 F CB 0.881 40.111 39.000 0.384 0.000 1.365 180 F HN -0.001 nan 8.300 nan 0.000 0.475 181 S N 1.849 117.868 115.700 0.532 0.000 2.158 181 S HA 0.473 4.943 4.470 0.000 0.000 0.160 181 S C -2.691 172.050 174.600 0.236 0.000 1.693 181 S CA -1.014 57.370 58.200 0.307 0.000 1.251 181 S CB 0.209 63.552 63.200 0.238 0.000 1.153 181 S HN 0.342 nan 8.310 nan 0.000 0.439 182 P HA 0.189 nan 4.420 nan 0.000 0.270 182 P C 0.236 177.398 177.300 -0.230 0.000 1.227 182 P CA -0.078 62.561 63.100 -0.768 0.000 0.788 182 P CB 0.417 31.649 31.700 -0.780 0.000 0.926 183 N N -0.180 118.422 118.700 -0.164 0.000 2.184 183 N HA 0.075 4.815 4.740 0.000 0.000 0.234 183 N C -0.052 175.503 175.510 0.076 0.000 1.282 183 N CA -0.080 53.002 53.050 0.055 0.000 0.877 183 N CB -0.130 38.478 38.487 0.203 0.000 1.184 183 N HN 0.156 nan 8.380 nan 0.000 0.510 184 V N -0.778 119.151 119.914 0.024 0.000 3.261 184 V HA 0.390 4.510 4.120 0.000 0.000 0.212 184 V C -0.758 175.391 176.094 0.092 0.000 1.381 184 V CA 0.180 62.539 62.300 0.098 0.000 1.322 184 V CB 0.474 32.390 31.823 0.155 0.000 1.188 184 V HN 0.089 nan 8.190 nan 0.000 0.520 185 L N 2.512 123.758 121.223 0.038 0.000 2.415 185 L HA 0.603 4.943 4.340 0.000 0.000 0.268 185 L C -0.887 176.005 176.870 0.037 0.000 0.984 185 L CA -0.106 54.793 54.840 0.098 0.000 0.853 185 L CB 1.187 43.354 42.059 0.181 0.000 1.215 185 L HN 0.210 nan 8.230 nan 0.000 0.419 186 N N 2.479 121.236 118.700 0.095 0.000 2.446 186 N HA 0.104 4.844 4.740 0.000 0.000 0.265 186 N C 0.582 176.241 175.510 0.248 0.000 0.975 186 N CA -0.424 52.701 53.050 0.126 0.000 0.928 186 N CB 1.075 39.607 38.487 0.075 0.000 1.160 186 N HN 0.671 nan 8.380 nan 0.000 0.495 187 W N 4.158 125.526 121.300 0.113 0.000 2.374 187 W HA -0.077 4.583 4.660 0.000 0.000 0.288 187 W C 0.996 177.576 176.519 0.102 0.000 1.218 187 W CA 0.658 58.082 57.345 0.133 0.000 1.245 187 W CB 0.367 29.936 29.460 0.182 0.000 1.126 187 W HN 0.577 nan 8.180 nan 0.000 0.545 188 R N -0.211 120.407 120.500 0.198 0.000 2.280 188 R HA -0.007 4.333 4.340 0.000 0.000 0.207 188 R C 0.693 176.991 176.300 -0.003 0.000 1.043 188 R CA 0.950 57.083 56.100 0.055 0.000 1.006 188 R CB -0.057 30.273 30.300 0.049 0.000 0.885 188 R HN -0.020 nan 8.270 nan 0.000 0.467 189 A N 0.791 123.622 122.820 0.017 0.000 3.234 189 A HA 0.203 4.523 4.320 0.000 0.000 0.247 189 A C -0.782 176.823 177.584 0.035 0.000 0.938 189 A CA -0.596 51.450 52.037 0.014 0.000 1.039 189 A CB 0.246 19.263 19.000 0.028 0.000 1.197 189 A HN 0.071 nan 8.150 nan 0.000 0.498 190 L N 0.411 121.639 121.223 0.009 0.000 2.397 190 L HA 0.386 4.726 4.340 0.000 0.000 0.271 190 L C 0.358 177.323 176.870 0.159 0.000 1.148 190 L CA 0.692 55.582 54.840 0.083 0.000 0.825 190 L CB 0.707 42.752 42.059 -0.023 0.000 1.117 190 L HN 0.313 nan 8.230 nan 0.000 0.456 191 K N 4.395 124.905 120.400 0.185 0.000 2.521 191 K HA 0.319 4.639 4.320 0.000 0.000 0.248 191 K C -1.530 175.186 176.600 0.194 0.000 0.978 191 K CA -0.545 55.814 56.287 0.120 0.000 0.947 191 K CB 0.800 33.341 32.500 0.068 0.000 1.165 191 K HN 0.581 nan 8.250 nan 0.000 0.445 192 Y N -0.312 120.016 120.300 0.047 0.000 2.773 192 Y HA 0.638 5.188 4.550 0.000 0.000 0.323 192 Y C -0.962 174.945 175.900 0.011 0.000 1.183 192 Y CA -1.396 56.733 58.100 0.049 0.000 1.144 192 Y CB 1.204 39.721 38.460 0.095 0.000 1.340 192 Y HN 0.339 nan 8.280 nan 0.000 0.531 193 E N 1.259 121.531 120.200 0.119 0.000 2.378 193 E HA 0.485 4.835 4.350 0.000 0.000 0.282 193 E C -1.857 174.755 176.600 0.019 0.000 0.910 193 E CA -0.561 55.826 56.400 -0.021 0.000 0.816 193 E CB 1.823 31.508 29.700 -0.026 0.000 1.359 193 E HN 0.670 nan 8.360 nan 0.000 0.397 194 V N 2.847 122.773 119.914 0.019 0.000 3.264 194 V HA 0.391 4.511 4.120 0.000 0.000 0.304 194 V C -0.030 175.909 176.094 -0.259 0.000 1.086 194 V CA -0.228 62.007 62.300 -0.108 0.000 1.090 194 V CB 1.371 33.176 31.823 -0.029 0.000 1.112 194 V HN 0.769 nan 8.190 nan 0.000 0.472 195 Q N 0.188 119.746 119.800 -0.402 0.000 2.548 195 Q HA 0.513 4.854 4.340 0.000 0.000 0.232 195 Q C -0.504 175.260 176.000 -0.393 0.000 0.838 195 Q CA 0.754 56.286 55.803 -0.453 0.000 1.032 195 Q CB 1.110 29.414 28.738 -0.723 0.000 1.548 195 Q HN 1.524 nan 8.270 nan 0.000 0.479 196 G N 2.472 111.129 108.800 -0.238 0.000 2.428 196 G HA2 -0.157 3.803 3.960 0.000 0.000 0.202 196 G HA3 -0.157 3.803 3.960 0.000 0.000 0.202 196 G C -1.142 173.632 174.900 -0.211 0.000 1.247 196 G CA -0.403 44.599 45.100 -0.163 0.000 1.020 196 G HN 0.531 nan 8.290 nan 0.000 0.529 197 E N -0.030 120.072 120.200 -0.164 0.000 1.856 197 E HA 0.487 4.837 4.350 0.000 0.000 0.263 197 E C -0.090 176.270 176.600 -0.399 0.000 1.137 197 E CA 0.232 56.465 56.400 -0.279 0.000 1.007 197 E CB 0.642 30.312 29.700 -0.050 0.000 1.117 197 E HN 1.599 nan 8.360 nan 0.000 0.438 198 V N 3.677 123.166 119.914 -0.708 0.000 2.733 198 V HA 0.646 4.766 4.120 0.000 0.000 0.306 198 V C -1.511 174.136 176.094 -0.746 0.000 1.084 198 V CA -0.626 61.290 62.300 -0.640 0.000 0.905 198 V CB 0.719 32.249 31.823 -0.487 0.000 1.010 198 V HN 0.343 nan 8.190 nan 0.000 0.424 199 F N 2.167 122.055 119.950 -0.102 0.000 2.613 199 F HA 0.811 5.338 4.527 0.000 0.000 0.342 199 F C 0.592 176.395 175.800 0.005 0.000 1.066 199 F CA -0.944 57.042 58.000 -0.024 0.000 1.002 199 F CB 2.074 41.056 39.000 -0.031 0.000 1.319 199 F HN 0.397 nan 8.300 nan 0.000 0.495 200 T N 2.280 116.962 114.554 0.214 0.000 2.809 200 T HA 0.491 4.841 4.350 0.000 0.000 0.296 200 T C -0.537 174.170 174.700 0.012 0.000 1.015 200 T CA -0.776 61.349 62.100 0.043 0.000 0.954 200 T CB 0.667 69.537 68.868 0.003 0.000 0.950 200 T HN 0.209 nan 8.240 nan 0.000 0.450 201 K N 2.836 123.213 120.400 -0.038 0.000 2.444 201 K HA 0.587 4.907 4.320 0.000 0.000 0.252 201 K C -2.967 173.566 176.600 -0.111 0.000 0.993 201 K CA -2.774 53.474 56.287 -0.064 0.000 0.847 201 K CB 1.263 33.727 32.500 -0.060 0.000 1.340 201 K HN 0.165 nan 8.250 nan 0.000 0.446 202 P HA 0.009 nan 4.420 nan 0.000 0.268 202 P C -0.508 176.640 177.300 -0.254 0.000 1.204 202 P CA -0.092 62.914 63.100 -0.156 0.000 0.768 202 P CB 0.259 31.882 31.700 -0.128 0.000 0.842 203 Q N 2.321 121.898 119.800 -0.371 0.000 2.364 203 Q HA 0.096 4.436 4.340 0.000 0.000 0.267 203 Q C -0.035 175.546 176.000 -0.698 0.000 0.999 203 Q CA -0.085 55.263 55.803 -0.759 0.000 0.886 203 Q CB 0.348 28.456 28.738 -1.049 0.000 1.243 203 Q HN 0.329 nan 8.270 nan 0.000 0.415 204 L N 0.908 121.674 121.223 -0.761 0.000 2.162 204 L HA 0.078 4.418 4.340 0.000 0.000 0.205 204 L C 0.680 177.376 176.870 -0.290 0.000 1.086 204 L CA 0.306 54.931 54.840 -0.359 0.000 0.778 204 L CB -0.334 41.669 42.059 -0.094 0.000 0.928 204 L HN 0.742 nan 8.230 nan 0.000 0.446 205 W N 1.103 122.306 121.300 -0.161 0.000 2.202 205 W HA 0.484 5.144 4.660 0.000 0.000 0.332 205 W C -2.075 174.314 176.519 -0.217 0.000 1.263 205 W CA -2.574 54.630 57.345 -0.235 0.000 1.223 205 W CB -1.233 28.003 29.460 -0.374 0.000 1.128 205 W HN -0.260 nan 8.180 nan 0.000 0.573 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 206 P CB 0.000 31.690 31.700 -0.017 0.000 0.726