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 1v2a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDYYYSLISP PCQSAILLAK KLGITLNLKK TNVHDPVERD ALTKLNPQHT DATA SEQUENCE IPTLVDNGHV VWESYAIVLY LVETYAKDDT LYPKDPKVRS VVNQRLFFDI DATA SEQUENCE GTLYKRIIDV IHLVMKKEQP SDEQMEKLKG ALDLLEQFVT ERAYAAADHL DATA SEQUENCE TVADICLLGT VTALNWLKHD LEPFPHIRAW LERVRAEMPD YEEFSKQVAD DATA SEQUENCE DTLAYVAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 D N 1.586 122.054 120.400 0.114 0.000 2.193 2 D HA 0.531 5.171 4.640 -0.001 0.000 0.249 2 D C -1.750 174.665 176.300 0.192 0.000 1.034 2 D CA 0.196 54.247 54.000 0.085 0.000 0.902 2 D CB 2.194 43.032 40.800 0.063 0.000 1.182 2 D HN 0.648 nan 8.370 nan 0.000 0.436 3 Y N 1.862 122.125 120.300 -0.062 0.000 2.344 3 Y HA 0.212 4.762 4.550 -0.001 0.000 0.328 3 Y C -1.532 174.426 175.900 0.096 0.000 1.067 3 Y CA -0.855 57.275 58.100 0.049 0.000 1.247 3 Y CB 0.244 38.691 38.460 -0.021 0.000 1.113 3 Y HN 0.205 nan 8.280 nan 0.000 0.465 4 Y N 7.012 127.209 120.300 -0.172 0.000 2.359 4 Y HA 0.400 4.950 4.550 -0.001 0.000 0.334 4 Y C -0.122 175.638 175.900 -0.233 0.000 1.058 4 Y CA -0.089 57.942 58.100 -0.116 0.000 1.244 4 Y CB 0.157 38.555 38.460 -0.103 0.000 1.187 4 Y HN 0.612 nan 8.280 nan 0.000 0.510 5 Y N -1.047 119.142 120.300 -0.184 0.000 2.914 5 Y HA 0.732 5.282 4.550 -0.001 0.000 0.327 5 Y C -1.320 174.572 175.900 -0.014 0.000 1.440 5 Y CA -1.339 56.667 58.100 -0.156 0.000 1.086 5 Y CB 1.466 39.819 38.460 -0.180 0.000 1.544 5 Y HN 0.337 nan 8.280 nan 0.000 0.442 6 S N 0.777 116.375 115.700 -0.170 0.000 2.626 6 S HA 0.295 4.765 4.470 -0.001 0.000 0.275 6 S C -0.260 174.431 174.600 0.153 0.000 1.175 6 S CA -0.780 57.301 58.200 -0.199 0.000 0.982 6 S CB 1.262 64.412 63.200 -0.083 0.000 1.093 6 S HN 0.945 nan 8.310 nan 0.000 0.472 7 L N 4.709 126.053 121.223 0.203 0.000 2.187 7 L HA -0.018 4.321 4.340 -0.001 0.000 0.213 7 L C 1.921 178.872 176.870 0.136 0.000 1.100 7 L CA 1.383 56.386 54.840 0.272 0.000 0.765 7 L CB -0.161 42.011 42.059 0.189 0.000 0.904 7 L HN 0.843 nan 8.230 nan 0.000 0.437 8 I N -1.252 119.364 120.570 0.076 0.000 3.111 8 I HA -0.112 4.058 4.170 -0.001 0.000 0.272 8 I C 1.226 177.427 176.117 0.141 0.000 1.268 8 I CA 0.132 61.483 61.300 0.084 0.000 1.467 8 I CB 0.296 38.287 38.000 -0.014 0.000 1.087 8 I HN 0.083 nan 8.210 nan 0.000 0.467 9 S N 1.650 117.421 115.700 0.117 0.000 2.416 9 S HA 0.236 4.706 4.470 -0.001 0.000 0.302 9 S C -1.333 173.334 174.600 0.111 0.000 1.120 9 S CA -1.468 56.795 58.200 0.105 0.000 1.067 9 S CB 0.689 63.948 63.200 0.099 0.000 1.057 9 S HN 0.050 nan 8.310 nan 0.000 0.518 10 P HA -0.136 nan 4.420 nan 0.000 0.217 10 P C -1.609 175.640 177.300 -0.084 0.000 1.162 10 P CA 1.592 64.699 63.100 0.013 0.000 0.901 10 P CB -0.741 30.929 31.700 -0.050 0.000 0.793 11 P HA -0.090 nan 4.420 nan 0.000 0.218 11 P C 1.076 178.356 177.300 -0.033 0.000 1.149 11 P CA 1.230 64.220 63.100 -0.183 0.000 0.817 11 P CB -0.545 31.076 31.700 -0.130 0.000 0.785 12 C N -1.239 118.110 119.300 0.082 0.000 2.437 12 C HA -0.080 4.380 4.460 -0.001 0.000 0.283 12 C C 2.555 177.696 174.990 0.251 0.000 1.424 12 C CA 0.807 59.960 59.018 0.225 0.000 1.782 12 C CB -1.667 26.245 27.740 0.287 0.000 1.833 12 C HN 0.346 nan 8.230 nan 0.000 0.532 13 Q N 0.092 119.995 119.800 0.172 0.000 2.123 13 Q HA -0.099 4.240 4.340 -0.001 0.000 0.199 13 Q C 2.379 178.382 176.000 0.003 0.000 0.966 13 Q CA 1.387 57.299 55.803 0.181 0.000 0.845 13 Q CB -0.151 28.777 28.738 0.316 0.000 0.907 13 Q HN 0.609 nan 8.270 nan 0.000 0.439 14 S N 1.278 116.954 115.700 -0.040 0.000 2.377 14 S HA -0.306 4.164 4.470 -0.001 0.000 0.224 14 S C 2.112 176.631 174.600 -0.134 0.000 1.042 14 S CA 1.509 59.644 58.200 -0.109 0.000 1.086 14 S CB -0.577 62.518 63.200 -0.176 0.000 0.995 14 S HN 0.571 nan 8.310 nan 0.000 0.428 15 A N 0.997 123.741 122.820 -0.127 0.000 1.940 15 A HA -0.089 4.231 4.320 -0.001 0.000 0.219 15 A C 2.104 179.484 177.584 -0.341 0.000 1.176 15 A CA 1.446 53.347 52.037 -0.227 0.000 0.631 15 A CB -0.820 18.008 19.000 -0.287 0.000 0.814 15 A HN 0.515 nan 8.150 nan 0.000 0.446 16 I N -0.962 119.398 120.570 -0.351 0.000 2.163 16 I HA -0.252 3.917 4.170 -0.001 0.000 0.243 16 I C 2.275 178.206 176.117 -0.311 0.000 1.085 16 I CA 0.953 62.043 61.300 -0.350 0.000 1.347 16 I CB -0.313 37.554 38.000 -0.221 0.000 1.044 16 I HN 0.230 nan 8.210 nan 0.000 0.408 17 L N -0.005 121.022 121.223 -0.328 0.000 2.056 17 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 17 L C 2.231 178.980 176.870 -0.202 0.000 1.078 17 L CA 1.552 56.199 54.840 -0.321 0.000 0.749 17 L CB -1.111 40.751 42.059 -0.327 0.000 0.901 17 L HN 0.256 nan 8.230 nan 0.000 0.433 18 L N -0.334 120.784 121.223 -0.175 0.000 2.012 18 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 18 L C 2.500 179.295 176.870 -0.125 0.000 1.073 18 L CA 2.220 56.985 54.840 -0.124 0.000 0.748 18 L CB -1.029 40.966 42.059 -0.107 0.000 0.891 18 L HN 0.298 nan 8.230 nan 0.000 0.431 19 A N 0.287 123.003 122.820 -0.172 0.000 1.892 19 A HA -0.283 4.037 4.320 -0.001 0.000 0.218 19 A C 2.285 179.787 177.584 -0.138 0.000 1.188 19 A CA 2.254 54.189 52.037 -0.171 0.000 0.631 19 A CB -0.516 18.341 19.000 -0.238 0.000 0.822 19 A HN 0.539 nan 8.150 nan 0.000 0.447 20 K N -0.744 119.571 120.400 -0.142 0.000 2.057 20 K HA -0.136 4.184 4.320 -0.001 0.000 0.207 20 K C 2.207 178.759 176.600 -0.079 0.000 1.049 20 K CA 1.259 57.482 56.287 -0.106 0.000 0.931 20 K CB -0.143 32.291 32.500 -0.109 0.000 0.714 20 K HN 0.174 nan 8.250 nan 0.000 0.440 21 K N 1.352 121.704 120.400 -0.080 0.000 2.009 21 K HA -0.098 4.222 4.320 -0.001 0.000 0.210 21 K C 1.902 178.478 176.600 -0.041 0.000 1.049 21 K CA 1.460 57.715 56.287 -0.054 0.000 0.929 21 K CB -0.372 32.097 32.500 -0.051 0.000 0.714 21 K HN 0.168 nan 8.250 nan 0.000 0.440 22 L N -0.413 120.784 121.223 -0.043 0.000 2.610 22 L HA 0.048 4.387 4.340 -0.001 0.000 0.232 22 L C 1.164 178.012 176.870 -0.037 0.000 1.149 22 L CA 0.582 55.407 54.840 -0.026 0.000 0.872 22 L CB -0.372 41.683 42.059 -0.007 0.000 0.992 22 L HN 0.434 nan 8.230 nan 0.000 0.447 23 G N 1.026 109.792 108.800 -0.055 0.000 2.153 23 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.252 23 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.252 23 G C 0.255 175.104 174.900 -0.085 0.000 0.994 23 G CA -0.105 44.960 45.100 -0.059 0.000 0.698 23 G HN 0.324 nan 8.290 nan 0.000 0.521 24 I N 0.837 121.338 120.570 -0.115 0.000 2.575 24 I HA 0.359 4.529 4.170 -0.001 0.000 0.285 24 I C 0.911 176.927 176.117 -0.169 0.000 1.085 24 I CA 0.197 61.389 61.300 -0.181 0.000 1.403 24 I CB 1.475 39.336 38.000 -0.232 0.000 1.409 24 I HN 0.122 nan 8.210 nan 0.000 0.557 25 T N 7.358 121.809 114.554 -0.172 0.000 2.756 25 T HA 0.568 4.918 4.350 -0.001 0.000 0.290 25 T C -0.511 174.104 174.700 -0.141 0.000 0.985 25 T CA -0.515 61.504 62.100 -0.134 0.000 0.955 25 T CB 0.131 68.941 68.868 -0.096 0.000 0.930 25 T HN 0.315 nan 8.240 nan 0.000 0.451 26 L N 4.589 125.728 121.223 -0.140 0.000 2.344 26 L HA 0.540 4.880 4.340 -0.001 0.000 0.272 26 L C 0.528 177.360 176.870 -0.063 0.000 1.035 26 L CA -1.078 53.690 54.840 -0.121 0.000 0.807 26 L CB 1.256 43.194 42.059 -0.202 0.000 1.237 26 L HN 0.575 nan 8.230 nan 0.000 0.442 27 N N 1.958 120.646 118.700 -0.021 0.000 2.949 27 N HA 0.306 5.045 4.740 -0.001 0.000 0.243 27 N C -0.881 174.645 175.510 0.026 0.000 1.113 27 N CA -0.527 52.521 53.050 -0.003 0.000 0.980 27 N CB 0.150 38.634 38.487 -0.005 0.000 1.256 27 N HN 0.325 nan 8.380 nan 0.000 0.508 28 L N 1.898 123.157 121.223 0.059 0.000 2.543 28 L HA 0.061 4.401 4.340 -0.001 0.000 0.285 28 L C 0.455 177.430 176.870 0.175 0.000 1.236 28 L CA 1.063 56.023 54.840 0.199 0.000 0.871 28 L CB 0.224 42.426 42.059 0.239 0.000 1.121 28 L HN 0.414 nan 8.230 nan 0.000 0.501 29 K N 2.623 123.148 120.400 0.208 0.000 2.764 29 K HA 0.237 4.556 4.320 -0.001 0.000 0.239 29 K C -0.869 175.662 176.600 -0.115 0.000 1.048 29 K CA -1.011 55.244 56.287 -0.052 0.000 1.057 29 K CB 1.142 33.434 32.500 -0.347 0.000 1.251 29 K HN 0.257 nan 8.250 nan 0.000 0.524 30 K N 1.438 121.732 120.400 -0.177 0.000 2.491 30 K HA 0.041 4.361 4.320 -0.001 0.000 0.279 30 K C -0.042 176.443 176.600 -0.192 0.000 1.026 30 K CA 0.559 56.630 56.287 -0.360 0.000 1.070 30 K CB 0.189 32.549 32.500 -0.233 0.000 0.887 30 K HN 0.265 nan 8.250 nan 0.000 0.481 31 T N 2.532 116.971 114.554 -0.193 0.000 2.841 31 T HA 0.255 4.605 4.350 -0.001 0.000 0.283 31 T C -0.503 174.182 174.700 -0.026 0.000 1.000 31 T CA -0.885 61.191 62.100 -0.040 0.000 0.977 31 T CB 0.788 69.691 68.868 0.058 0.000 0.979 31 T HN 0.618 nan 8.240 nan 0.000 0.446 32 N N 2.732 121.441 118.700 0.016 0.000 2.699 32 N HA 0.234 4.974 4.740 -0.001 0.000 0.232 32 N C 1.256 176.821 175.510 0.092 0.000 1.027 32 N CA -0.528 52.556 53.050 0.058 0.000 0.920 32 N CB 0.715 39.227 38.487 0.043 0.000 1.148 32 N HN 0.457 nan 8.380 nan 0.000 0.509 33 V N 0.943 120.935 119.914 0.130 0.000 3.440 33 V HA -0.053 4.067 4.120 -0.001 0.000 0.274 33 V C 0.355 176.424 176.094 -0.042 0.000 1.207 33 V CA 1.131 63.458 62.300 0.046 0.000 1.183 33 V CB -1.131 30.708 31.823 0.026 0.000 0.837 33 V HN 0.644 nan 8.190 nan 0.000 0.532 34 H N -0.685 118.373 119.070 -0.020 0.000 2.755 34 H HA 0.370 4.926 4.556 -0.000 0.000 0.273 34 H C 0.212 175.519 175.328 -0.036 0.000 1.055 34 H CA -0.193 55.841 56.048 -0.024 0.000 1.191 34 H CB 0.295 30.060 29.762 0.005 0.000 1.536 34 H HN 0.553 nan 8.280 nan 0.000 0.529 35 D N 1.143 121.583 120.400 0.066 0.000 2.347 35 D HA 0.104 4.743 4.640 -0.001 0.000 0.235 35 D C -1.654 174.629 176.300 -0.028 0.000 1.149 35 D CA -2.139 51.873 54.000 0.020 0.000 0.850 35 D CB 1.426 42.237 40.800 0.018 0.000 1.061 35 D HN -0.037 nan 8.370 nan 0.000 0.487 36 P HA -0.204 nan 4.420 nan 0.000 0.218 36 P C 1.130 178.395 177.300 -0.058 0.000 1.146 36 P CA 0.676 63.738 63.100 -0.063 0.000 0.820 36 P CB 0.291 31.963 31.700 -0.047 0.000 0.778 37 V N -0.461 119.431 119.914 -0.036 0.000 2.591 37 V HA -0.145 3.974 4.120 -0.001 0.000 0.249 37 V C 2.108 178.185 176.094 -0.028 0.000 1.053 37 V CA 1.608 63.891 62.300 -0.028 0.000 1.068 37 V CB -0.986 30.829 31.823 -0.014 0.000 0.689 37 V HN 0.187 nan 8.190 nan 0.000 0.462 38 E N 0.621 120.805 120.200 -0.025 0.000 2.230 38 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 38 E C 2.375 178.943 176.600 -0.054 0.000 0.987 38 E CA 0.653 57.043 56.400 -0.016 0.000 0.841 38 E CB -0.102 29.602 29.700 0.007 0.000 0.783 38 E HN 0.667 nan 8.360 nan 0.000 0.481 39 R N 1.481 121.925 120.500 -0.094 0.000 2.073 39 R HA -0.163 4.177 4.340 -0.001 0.000 0.234 39 R C 1.828 178.039 176.300 -0.148 0.000 1.134 39 R CA 1.907 57.910 56.100 -0.162 0.000 0.952 39 R CB -0.521 29.623 30.300 -0.260 0.000 0.850 39 R HN 0.000 nan 8.270 nan 0.000 0.433 40 D N 1.197 121.526 120.400 -0.117 0.000 2.120 40 D HA -0.214 4.426 4.640 -0.001 0.000 0.191 40 D C 2.080 178.327 176.300 -0.089 0.000 0.994 40 D CA 2.536 56.479 54.000 -0.094 0.000 0.838 40 D CB -0.275 40.485 40.800 -0.067 0.000 0.976 40 D HN 0.359 nan 8.370 nan 0.000 0.447 41 A N 0.390 123.168 122.820 -0.071 0.000 1.917 41 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 41 A C 2.505 180.005 177.584 -0.140 0.000 1.182 41 A CA 1.584 53.580 52.037 -0.068 0.000 0.633 41 A CB -1.034 17.956 19.000 -0.018 0.000 0.819 41 A HN 0.494 nan 8.150 nan 0.000 0.448 42 L N -0.718 120.395 121.223 -0.183 0.000 2.056 42 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 42 L C 2.524 179.233 176.870 -0.269 0.000 1.078 42 L CA 2.256 56.907 54.840 -0.316 0.000 0.749 42 L CB -0.780 41.123 42.059 -0.260 0.000 0.901 42 L HN 0.416 nan 8.230 nan 0.000 0.433 43 T N 0.147 114.597 114.554 -0.173 0.000 2.788 43 T HA -0.145 4.205 4.350 -0.001 0.000 0.268 43 T C 1.746 176.353 174.700 -0.155 0.000 1.044 43 T CA 1.052 63.067 62.100 -0.143 0.000 1.139 43 T CB -0.054 68.769 68.868 -0.073 0.000 0.867 43 T HN 0.324 nan 8.240 nan 0.000 0.454 44 K N 1.151 121.474 120.400 -0.129 0.000 2.280 44 K HA 0.041 4.361 4.320 -0.001 0.000 0.202 44 K C 1.993 178.525 176.600 -0.113 0.000 1.047 44 K CA 0.860 57.089 56.287 -0.097 0.000 0.942 44 K CB -0.386 32.072 32.500 -0.070 0.000 0.739 44 K HN 0.390 nan 8.250 nan 0.000 0.457 45 L N -0.254 120.864 121.223 -0.176 0.000 2.262 45 L HA 0.083 4.422 4.340 -0.001 0.000 0.197 45 L C 0.985 177.705 176.870 -0.250 0.000 1.073 45 L CA 0.207 54.939 54.840 -0.181 0.000 0.800 45 L CB 0.035 41.948 42.059 -0.243 0.000 0.987 45 L HN 0.164 nan 8.230 nan 0.000 0.470 46 N N 0.891 119.343 118.700 -0.412 0.000 2.531 46 N HA 0.176 4.916 4.740 -0.001 0.000 0.268 46 N C -2.102 173.017 175.510 -0.653 0.000 1.023 46 N CA -1.580 50.994 53.050 -0.793 0.000 0.896 46 N CB 2.114 40.052 38.487 -0.915 0.000 1.233 46 N HN -0.168 nan 8.380 nan 0.000 0.512 47 P HA -0.199 nan 4.420 nan 0.000 0.219 47 P C 0.858 177.926 177.300 -0.386 0.000 1.146 47 P CA 1.158 64.067 63.100 -0.318 0.000 0.808 47 P CB 0.349 31.936 31.700 -0.189 0.000 0.779 48 Q N 0.063 119.491 119.800 -0.620 0.000 2.435 48 Q HA -0.098 4.242 4.340 -0.001 0.000 0.207 48 Q C -0.077 175.335 176.000 -0.979 0.000 0.956 48 Q CA 0.219 55.630 55.803 -0.655 0.000 0.917 48 Q CB -0.936 27.555 28.738 -0.411 0.000 0.997 48 Q HN 0.434 nan 8.270 nan 0.000 0.497 49 H N -1.445 117.380 119.070 -0.410 0.000 2.496 49 H HA -0.174 4.381 4.556 -0.001 0.000 0.323 49 H C -1.226 173.957 175.328 -0.241 0.000 1.054 49 H CA 1.009 56.865 56.048 -0.321 0.000 1.095 49 H CB -2.620 27.003 29.762 -0.233 0.000 1.595 49 H HN 0.189 nan 8.280 nan 0.000 0.388 50 T N -0.866 113.552 114.554 -0.227 0.000 2.916 50 T HA 0.710 5.059 4.350 -0.001 0.000 0.292 50 T C 0.486 175.150 174.700 -0.060 0.000 1.055 50 T CA -0.722 61.323 62.100 -0.091 0.000 1.009 50 T CB 2.420 71.255 68.868 -0.055 0.000 1.118 50 T HN 0.814 nan 8.240 nan 0.000 0.497 51 I N -0.491 120.078 120.570 -0.001 0.000 2.648 51 I HA 0.722 4.892 4.170 -0.001 0.000 0.304 51 I C -2.550 173.590 176.117 0.038 0.000 1.009 51 I CA -2.942 58.359 61.300 0.003 0.000 1.114 51 I CB 1.804 39.808 38.000 0.007 0.000 1.293 51 I HN 0.433 nan 8.210 nan 0.000 0.449 52 P HA 0.251 nan 4.420 nan 0.000 0.274 52 P C -0.726 176.577 177.300 0.006 0.000 1.246 52 P CA -0.065 62.995 63.100 -0.067 0.000 0.795 52 P CB 1.142 32.840 31.700 -0.003 0.000 1.006 53 T N 1.309 115.834 114.554 -0.049 0.000 3.109 53 T HA 0.348 4.697 4.350 -0.001 0.000 0.311 53 T C -0.752 174.050 174.700 0.171 0.000 1.011 53 T CA -0.332 61.814 62.100 0.076 0.000 1.026 53 T CB 0.745 69.581 68.868 -0.054 0.000 1.047 53 T HN 0.283 nan 8.240 nan 0.000 0.448 54 L N 4.390 125.737 121.223 0.206 0.000 2.322 54 L HA 0.863 5.203 4.340 -0.001 0.000 0.279 54 L C -1.083 175.874 176.870 0.146 0.000 1.036 54 L CA -0.418 54.572 54.840 0.250 0.000 0.807 54 L CB 1.425 43.616 42.059 0.220 0.000 1.226 54 L HN 0.458 nan 8.230 nan 0.000 0.433 55 V N 4.144 124.172 119.914 0.191 0.000 2.398 55 V HA 0.381 4.501 4.120 -0.001 0.000 0.282 55 V C -1.289 174.898 176.094 0.154 0.000 1.014 55 V CA -0.506 61.881 62.300 0.144 0.000 0.838 55 V CB 1.327 33.275 31.823 0.209 0.000 1.018 55 V HN 0.805 nan 8.190 nan 0.000 0.432 56 D N 4.486 124.978 120.400 0.153 0.000 2.481 56 D HA 0.401 5.040 4.640 -0.001 0.000 0.246 56 D C 0.625 177.072 176.300 0.246 0.000 1.109 56 D CA -0.150 53.991 54.000 0.234 0.000 0.845 56 D CB 0.793 41.822 40.800 0.382 0.000 1.160 56 D HN 0.413 nan 8.370 nan 0.000 0.534 57 N N 3.238 122.055 118.700 0.196 0.000 2.741 57 N HA -0.212 4.528 4.740 -0.001 0.000 0.251 57 N C 1.002 176.604 175.510 0.153 0.000 1.112 57 N CA 1.399 54.549 53.050 0.167 0.000 0.750 57 N CB -1.259 37.338 38.487 0.184 0.000 1.119 57 N HN 0.911 nan 8.380 nan 0.000 0.561 58 G N -0.825 108.064 108.800 0.149 0.000 2.213 58 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.236 58 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.236 58 G C -0.189 174.804 174.900 0.155 0.000 0.991 58 G CA 0.588 45.767 45.100 0.131 0.000 0.629 58 G HN 0.839 nan 8.290 nan 0.000 0.517 59 H N 0.906 120.015 119.070 0.066 0.000 2.668 59 H HA 0.604 5.159 4.556 -0.001 0.000 0.303 59 H C 0.184 175.508 175.328 -0.008 0.000 1.074 59 H CA -0.082 55.983 56.048 0.028 0.000 1.406 59 H CB 0.966 30.742 29.762 0.024 0.000 1.442 59 H HN 0.165 nan 8.280 nan 0.000 0.482 60 V N 6.511 126.197 119.914 -0.379 0.000 2.509 60 V HA 0.352 4.472 4.120 -0.001 0.000 0.284 60 V C -0.346 175.497 176.094 -0.420 0.000 1.047 60 V CA -0.580 61.560 62.300 -0.266 0.000 0.952 60 V CB 1.436 33.245 31.823 -0.022 0.000 0.988 60 V HN 0.623 nan 8.190 nan 0.000 0.469 61 V N 4.468 124.259 119.914 -0.205 0.000 2.733 61 V HA 0.604 4.724 4.120 -0.001 0.000 0.306 61 V C -0.954 175.209 176.094 0.114 0.000 1.084 61 V CA -0.641 61.551 62.300 -0.180 0.000 0.905 61 V CB 1.802 33.426 31.823 -0.330 0.000 1.010 61 V HN 1.062 nan 8.190 nan 0.000 0.424 62 W N 2.987 124.232 121.300 -0.092 0.000 3.029 62 W HA 0.936 5.596 4.660 -0.001 0.000 0.339 62 W C -0.776 175.736 176.519 -0.011 0.000 1.198 62 W CA -0.682 56.634 57.345 -0.049 0.000 1.148 62 W CB 1.249 30.668 29.460 -0.068 0.000 1.451 62 W HN 0.520 nan 8.180 nan 0.000 0.564 63 E N 0.990 121.323 120.200 0.222 0.000 7.484 63 E HA -0.171 4.179 4.350 -0.001 0.000 0.215 63 E C 1.077 177.720 176.600 0.071 0.000 0.881 63 E CA 0.718 57.197 56.400 0.133 0.000 1.649 63 E CB -0.918 28.791 29.700 0.016 0.000 0.898 63 E HN 0.839 nan 8.360 nan 0.000 0.264 64 S N 2.258 117.956 115.700 -0.002 0.000 2.378 64 S HA -0.315 4.154 4.470 -0.001 0.000 0.229 64 S C 1.700 176.180 174.600 -0.200 0.000 1.052 64 S CA 2.153 60.266 58.200 -0.145 0.000 1.084 64 S CB -0.602 62.381 63.200 -0.362 0.000 0.950 64 S HN 0.534 nan 8.310 nan 0.000 0.440 65 Y N 2.471 122.727 120.300 -0.073 0.000 2.207 65 Y HA 0.033 4.583 4.550 -0.001 0.000 0.287 65 Y C 2.987 178.818 175.900 -0.115 0.000 1.156 65 Y CA 0.677 58.699 58.100 -0.129 0.000 1.182 65 Y CB -0.967 37.362 38.460 -0.219 0.000 0.979 65 Y HN 0.455 nan 8.280 nan 0.000 0.521 66 A N -0.140 122.711 122.820 0.052 0.000 2.016 66 A HA -0.029 4.290 4.320 -0.001 0.000 0.217 66 A C 2.166 179.774 177.584 0.041 0.000 1.162 66 A CA 1.014 53.054 52.037 0.006 0.000 0.662 66 A CB -0.814 18.142 19.000 -0.074 0.000 0.812 66 A HN 0.478 nan 8.150 nan 0.000 0.450 67 I N -0.680 119.917 120.570 0.046 0.000 2.163 67 I HA -0.185 3.984 4.170 -0.001 0.000 0.240 67 I C 2.349 178.536 176.117 0.117 0.000 1.081 67 I CA 1.012 62.375 61.300 0.105 0.000 1.353 67 I CB -0.381 37.700 38.000 0.135 0.000 1.054 67 I HN 0.130 nan 8.210 nan 0.000 0.407 68 V N 1.287 121.215 119.914 0.022 0.000 2.287 68 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 68 V C 2.408 178.479 176.094 -0.039 0.000 1.053 68 V CA 1.804 64.089 62.300 -0.025 0.000 1.027 68 V CB -0.476 31.294 31.823 -0.089 0.000 0.646 68 V HN 0.367 nan 8.190 nan 0.000 0.447 69 L N -1.403 119.773 121.223 -0.079 0.000 2.093 69 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 69 L C 2.468 179.323 176.870 -0.025 0.000 1.085 69 L CA 1.953 56.690 54.840 -0.172 0.000 0.755 69 L CB -0.677 41.235 42.059 -0.244 0.000 0.904 69 L HN 0.459 nan 8.230 nan 0.000 0.435 70 Y N 0.803 121.081 120.300 -0.036 0.000 2.200 70 Y HA -0.226 4.324 4.550 -0.001 0.000 0.290 70 Y C 2.348 178.263 175.900 0.025 0.000 1.137 70 Y CA 1.441 59.550 58.100 0.014 0.000 1.163 70 Y CB -0.157 38.343 38.460 0.066 0.000 0.988 70 Y HN -0.023 nan 8.280 nan 0.000 0.518 71 L N -1.045 120.251 121.223 0.121 0.000 2.017 71 L HA -0.246 4.094 4.340 -0.001 0.000 0.208 71 L C 2.409 179.284 176.870 0.009 0.000 1.073 71 L CA 1.365 56.281 54.840 0.126 0.000 0.745 71 L CB -0.902 41.259 42.059 0.170 0.000 0.894 71 L HN 0.133 nan 8.230 nan 0.000 0.432 72 V N -0.047 119.855 119.914 -0.020 0.000 2.287 72 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 72 V C 2.421 178.478 176.094 -0.062 0.000 1.053 72 V CA 1.958 64.247 62.300 -0.020 0.000 1.027 72 V CB -0.516 31.301 31.823 -0.011 0.000 0.646 72 V HN 0.476 nan 8.190 nan 0.000 0.447 73 E N -0.226 119.911 120.200 -0.106 0.000 2.077 73 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 73 E C 2.221 178.658 176.600 -0.271 0.000 0.989 73 E CA 1.836 58.158 56.400 -0.129 0.000 0.800 73 E CB -0.283 29.353 29.700 -0.107 0.000 0.746 73 E HN 0.580 nan 8.360 nan 0.000 0.452 74 T N -0.443 113.811 114.554 -0.499 0.000 3.014 74 T HA -0.044 4.305 4.350 -0.001 0.000 0.263 74 T C 0.731 174.850 174.700 -0.967 0.000 1.078 74 T CA 0.887 62.488 62.100 -0.832 0.000 1.135 74 T CB 0.014 68.076 68.868 -1.343 0.000 0.895 74 T HN 0.196 nan 8.240 nan 0.000 0.480 75 Y N 0.074 120.290 120.300 -0.140 0.000 2.448 75 Y HA 0.609 5.159 4.550 -0.000 0.000 0.257 75 Y C 0.987 176.852 175.900 -0.059 0.000 1.089 75 Y CA -1.445 56.605 58.100 -0.084 0.000 1.245 75 Y CB 0.107 38.524 38.460 -0.072 0.000 1.282 75 Y HN 0.055 nan 8.280 nan 0.000 0.529 76 A N 0.764 123.609 122.820 0.040 0.000 2.450 76 A HA 0.290 4.610 4.320 -0.001 0.000 0.255 76 A C 0.967 178.557 177.584 0.009 0.000 1.096 76 A CA -0.306 51.748 52.037 0.029 0.000 0.778 76 A CB 0.488 19.501 19.000 0.022 0.000 1.031 76 A HN 0.176 nan 8.150 nan 0.000 0.494 77 K N 0.904 121.311 120.400 0.012 0.000 2.486 77 K HA 0.050 4.370 4.320 -0.001 0.000 0.194 77 K C 0.254 176.850 176.600 -0.007 0.000 1.033 77 K CA 1.122 57.410 56.287 0.001 0.000 1.004 77 K CB 0.071 32.572 32.500 0.002 0.000 0.798 77 K HN 0.924 nan 8.250 nan 0.000 0.495 78 D N -2.274 118.124 120.400 -0.003 0.000 2.664 78 D HA 0.134 4.774 4.640 -0.001 0.000 0.292 78 D C -0.569 175.737 176.300 0.010 0.000 1.214 78 D CA -0.485 53.511 54.000 -0.007 0.000 0.932 78 D CB 0.794 41.583 40.800 -0.018 0.000 1.420 78 D HN -0.242 nan 8.370 nan 0.000 0.471 79 D N -0.393 120.014 120.400 0.010 0.000 2.395 79 D HA 0.075 4.714 4.640 -0.001 0.000 0.213 79 D C 1.091 177.432 176.300 0.068 0.000 1.110 79 D CA 0.115 54.138 54.000 0.039 0.000 0.835 79 D CB 0.578 41.386 40.800 0.013 0.000 0.965 79 D HN 0.355 nan 8.370 nan 0.000 0.505 80 T N 1.167 115.751 114.554 0.049 0.000 2.737 80 T HA -0.105 4.245 4.350 -0.001 0.000 0.269 80 T C 2.068 176.920 174.700 0.254 0.000 1.040 80 T CA 0.818 62.976 62.100 0.096 0.000 1.142 80 T CB 0.008 68.847 68.868 -0.050 0.000 0.861 80 T HN 0.226 nan 8.240 nan 0.000 0.456 81 L N -1.232 120.087 121.223 0.161 0.000 2.313 81 L HA 0.071 4.410 4.340 -0.001 0.000 0.214 81 L C 0.526 177.534 176.870 0.230 0.000 1.119 81 L CA 0.722 55.656 54.840 0.156 0.000 0.809 81 L CB 0.120 42.237 42.059 0.097 0.000 0.933 81 L HN 0.245 nan 8.230 nan 0.000 0.449 82 Y N 0.161 120.486 120.300 0.042 0.000 2.516 82 Y HA 0.363 4.912 4.550 -0.001 0.000 0.329 82 Y C -2.541 173.376 175.900 0.028 0.000 1.095 82 Y CA -3.512 54.604 58.100 0.027 0.000 1.213 82 Y CB 0.339 38.811 38.460 0.021 0.000 1.109 82 Y HN -0.125 nan 8.280 nan 0.000 0.630 83 P HA 0.019 nan 4.420 nan 0.000 0.266 83 P C 0.385 177.562 177.300 -0.206 0.000 1.186 83 P CA 0.501 63.555 63.100 -0.077 0.000 0.767 83 P CB 0.951 32.639 31.700 -0.021 0.000 0.820 84 K N 0.813 121.135 120.400 -0.130 0.000 2.314 84 K HA -0.018 4.302 4.320 -0.001 0.000 0.198 84 K C 0.563 177.094 176.600 -0.114 0.000 1.045 84 K CA 0.216 56.421 56.287 -0.137 0.000 0.988 84 K CB -0.012 32.439 32.500 -0.082 0.000 0.783 84 K HN 0.527 nan 8.250 nan 0.000 0.484 85 D N 2.270 122.618 120.400 -0.087 0.000 2.426 85 D HA -0.021 4.619 4.640 -0.001 0.000 0.261 85 D C -1.907 174.342 176.300 -0.086 0.000 1.245 85 D CA -1.535 52.424 54.000 -0.068 0.000 0.917 85 D CB 1.240 42.011 40.800 -0.047 0.000 1.123 85 D HN -0.090 nan 8.370 nan 0.000 0.508 86 P HA -0.149 nan 4.420 nan 0.000 0.220 86 P C 1.035 178.295 177.300 -0.066 0.000 1.144 86 P CA 1.052 64.106 63.100 -0.076 0.000 0.800 86 P CB 0.286 31.953 31.700 -0.056 0.000 0.772 87 K N -1.098 119.268 120.400 -0.056 0.000 2.296 87 K HA 0.049 4.369 4.320 -0.001 0.000 0.200 87 K C 1.719 178.286 176.600 -0.055 0.000 1.048 87 K CA 0.791 57.049 56.287 -0.049 0.000 0.966 87 K CB -0.406 32.072 32.500 -0.038 0.000 0.754 87 K HN 0.171 nan 8.250 nan 0.000 0.466 88 V N 0.514 120.390 119.914 -0.063 0.000 2.581 88 V HA -0.017 4.102 4.120 -0.001 0.000 0.240 88 V C 2.432 178.475 176.094 -0.085 0.000 1.054 88 V CA 0.769 63.029 62.300 -0.066 0.000 1.076 88 V CB -0.291 31.501 31.823 -0.052 0.000 0.748 88 V HN 0.199 nan 8.190 nan 0.000 0.474 89 R N 1.287 121.712 120.500 -0.125 0.000 2.117 89 R HA -0.200 4.140 4.340 -0.001 0.000 0.243 89 R C 2.474 178.732 176.300 -0.068 0.000 1.143 89 R CA 2.017 58.011 56.100 -0.176 0.000 0.968 89 R CB -0.349 29.764 30.300 -0.312 0.000 0.863 89 R HN 0.646 nan 8.270 nan 0.000 0.444 90 S N -0.683 114.983 115.700 -0.057 0.000 2.419 90 S HA -0.072 4.397 4.470 -0.001 0.000 0.233 90 S C 1.892 176.475 174.600 -0.028 0.000 1.016 90 S CA 1.263 59.448 58.200 -0.026 0.000 0.974 90 S CB -0.153 63.024 63.200 -0.039 0.000 0.786 90 S HN 0.179 nan 8.310 nan 0.000 0.492 91 V N 1.368 121.247 119.914 -0.058 0.000 2.407 91 V HA -0.056 4.063 4.120 -0.001 0.000 0.245 91 V C 2.655 178.706 176.094 -0.073 0.000 1.041 91 V CA 1.311 63.550 62.300 -0.102 0.000 1.040 91 V CB -0.724 31.025 31.823 -0.123 0.000 0.671 91 V HN 0.448 nan 8.190 nan 0.000 0.455 92 V N 0.808 120.720 119.914 -0.004 0.000 2.295 92 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 92 V C 2.400 178.578 176.094 0.139 0.000 1.049 92 V CA 2.198 64.546 62.300 0.081 0.000 1.024 92 V CB -0.878 31.065 31.823 0.200 0.000 0.648 92 V HN 0.535 nan 8.190 nan 0.000 0.447 93 N N 0.008 118.820 118.700 0.186 0.000 2.043 93 N HA -0.207 4.533 4.740 -0.001 0.000 0.193 93 N C 1.929 177.610 175.510 0.285 0.000 1.037 93 N CA 1.557 54.771 53.050 0.274 0.000 0.851 93 N CB -0.564 38.092 38.487 0.282 0.000 1.027 93 N HN 0.499 nan 8.380 nan 0.000 0.422 94 Q N 0.946 120.833 119.800 0.145 0.000 2.077 94 Q HA -0.153 4.186 4.340 -0.001 0.000 0.206 94 Q C 1.518 177.597 176.000 0.131 0.000 0.989 94 Q CA 1.351 57.219 55.803 0.108 0.000 0.853 94 Q CB 0.070 28.786 28.738 -0.038 0.000 0.907 94 Q HN 0.248 nan 8.270 nan 0.000 0.418 95 R N 0.221 120.739 120.500 0.030 0.000 2.115 95 R HA -0.024 4.316 4.340 -0.001 0.000 0.230 95 R C 2.472 178.910 176.300 0.228 0.000 1.111 95 R CA 0.645 56.794 56.100 0.082 0.000 0.976 95 R CB -0.905 29.372 30.300 -0.037 0.000 0.870 95 R HN 0.357 nan 8.270 nan 0.000 0.445 96 L N -0.616 120.683 121.223 0.126 0.000 2.056 96 L HA -0.078 4.261 4.340 -0.001 0.000 0.207 96 L C 2.115 178.815 176.870 -0.284 0.000 1.078 96 L CA 1.262 56.084 54.840 -0.030 0.000 0.749 96 L CB -0.412 41.567 42.059 -0.132 0.000 0.901 96 L HN 0.019 nan 8.230 nan 0.000 0.433 97 F N -1.247 118.670 119.950 -0.055 0.000 2.502 97 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 97 F C 2.182 177.983 175.800 0.002 0.000 1.111 97 F CA 0.796 58.737 58.000 -0.099 0.000 1.445 97 F CB -0.288 38.682 39.000 -0.051 0.000 1.081 97 F HN -0.000 nan 8.300 nan 0.000 0.558 98 F N 1.051 121.062 119.950 0.102 0.000 2.163 98 F HA -0.120 4.406 4.527 -0.001 0.000 0.297 98 F C 2.123 177.978 175.800 0.092 0.000 1.094 98 F CA 1.537 59.606 58.000 0.114 0.000 1.290 98 F CB -0.618 38.477 39.000 0.159 0.000 1.017 98 F HN -0.070 nan 8.300 nan 0.000 0.483 99 D N 0.568 120.980 120.400 0.020 0.000 2.084 99 D HA -0.242 4.398 4.640 -0.001 0.000 0.194 99 D C 2.299 178.581 176.300 -0.030 0.000 0.990 99 D CA 2.026 56.017 54.000 -0.015 0.000 0.826 99 D CB -0.439 40.501 40.800 0.232 0.000 0.971 99 D HN 0.455 nan 8.370 nan 0.000 0.453 100 I N -0.850 119.644 120.570 -0.127 0.000 2.406 100 I HA 0.016 4.185 4.170 -0.001 0.000 0.249 100 I C 1.877 177.974 176.117 -0.033 0.000 1.122 100 I CA 1.278 62.538 61.300 -0.066 0.000 1.431 100 I CB -0.061 37.706 38.000 -0.389 0.000 1.087 100 I HN 0.148 nan 8.210 nan 0.000 0.424 101 G N -0.970 107.793 108.800 -0.062 0.000 2.838 101 G HA2 0.027 3.987 3.960 -0.001 0.000 0.210 101 G HA3 0.027 3.987 3.960 -0.001 0.000 0.210 101 G C 1.090 175.947 174.900 -0.072 0.000 1.153 101 G CA 0.797 45.882 45.100 -0.024 0.000 0.778 101 G HN 0.353 nan 8.290 nan 0.000 0.539 102 T N -0.039 114.398 114.554 -0.195 0.000 3.400 102 T HA 0.125 4.475 4.350 -0.001 0.000 0.228 102 T C 1.818 176.302 174.700 -0.360 0.000 0.992 102 T CA 0.140 62.080 62.100 -0.267 0.000 1.222 102 T CB -0.438 68.244 68.868 -0.310 0.000 1.236 102 T HN -0.005 nan 8.240 nan 0.000 0.357 103 L N 0.945 121.761 121.223 -0.679 0.000 1.943 103 L HA -0.028 4.312 4.340 -0.001 0.000 0.215 103 L C 2.225 178.991 176.870 -0.173 0.000 1.074 103 L CA 2.045 56.616 54.840 -0.449 0.000 0.759 103 L CB -0.958 40.781 42.059 -0.533 0.000 0.888 103 L HN 0.386 nan 8.230 nan 0.000 0.433 104 Y N 0.130 120.305 120.300 -0.207 0.000 2.274 104 Y HA -0.251 4.299 4.550 -0.001 0.000 0.290 104 Y C 2.559 178.381 175.900 -0.130 0.000 1.145 104 Y CA 1.964 59.991 58.100 -0.122 0.000 1.203 104 Y CB -0.264 38.170 38.460 -0.042 0.000 0.984 104 Y HN 0.292 nan 8.280 nan 0.000 0.533 105 K N 0.784 121.091 120.400 -0.154 0.000 1.991 105 K HA -0.189 4.131 4.320 -0.001 0.000 0.212 105 K C 2.101 178.551 176.600 -0.249 0.000 1.049 105 K CA 2.086 58.258 56.287 -0.192 0.000 0.932 105 K CB -0.343 32.097 32.500 -0.099 0.000 0.717 105 K HN 0.304 nan 8.250 nan 0.000 0.441 106 R N -0.063 120.315 120.500 -0.204 0.000 2.148 106 R HA 0.000 4.340 4.340 -0.001 0.000 0.227 106 R C 2.120 178.282 176.300 -0.230 0.000 1.103 106 R CA 1.074 57.066 56.100 -0.179 0.000 0.983 106 R CB -0.267 29.952 30.300 -0.135 0.000 0.874 106 R HN 0.220 nan 8.270 nan 0.000 0.451 107 I N 0.540 120.929 120.570 -0.301 0.000 2.233 107 I HA -0.201 3.969 4.170 -0.001 0.000 0.243 107 I C 2.326 178.166 176.117 -0.462 0.000 1.093 107 I CA 0.946 62.052 61.300 -0.323 0.000 1.380 107 I CB -0.720 37.119 38.000 -0.267 0.000 1.067 107 I HN 0.124 nan 8.210 nan 0.000 0.413 108 I N 1.406 121.537 120.570 -0.733 0.000 2.361 108 I HA -0.265 3.904 4.170 -0.001 0.000 0.251 108 I C 2.108 177.804 176.117 -0.701 0.000 1.133 108 I CA 1.541 62.301 61.300 -0.899 0.000 1.413 108 I CB -0.876 36.481 38.000 -1.073 0.000 1.073 108 I HN 0.224 nan 8.210 nan 0.000 0.424 109 D N 0.071 120.244 120.400 -0.380 0.000 2.117 109 D HA -0.120 4.520 4.640 -0.001 0.000 0.197 109 D C 2.341 178.574 176.300 -0.112 0.000 0.987 109 D CA 1.055 54.959 54.000 -0.160 0.000 0.829 109 D CB -0.055 40.687 40.800 -0.096 0.000 0.961 109 D HN 0.187 nan 8.370 nan 0.000 0.460 110 V N 1.345 121.175 119.914 -0.139 0.000 2.427 110 V HA -0.176 3.944 4.120 -0.001 0.000 0.248 110 V C 2.534 178.594 176.094 -0.057 0.000 1.051 110 V CA 0.896 63.154 62.300 -0.070 0.000 1.048 110 V CB -0.261 31.526 31.823 -0.061 0.000 0.666 110 V HN 0.167 nan 8.190 nan 0.000 0.456 111 I N -0.377 120.099 120.570 -0.157 0.000 2.142 111 I HA -0.282 3.887 4.170 -0.001 0.000 0.240 111 I C 2.483 178.579 176.117 -0.036 0.000 1.078 111 I CA 1.982 63.199 61.300 -0.138 0.000 1.343 111 I CB -0.619 37.139 38.000 -0.403 0.000 1.046 111 I HN 0.387 nan 8.210 nan 0.000 0.405 112 H N 0.539 119.545 119.070 -0.106 0.000 2.319 112 H HA -0.210 4.346 4.556 -0.001 0.000 0.297 112 H C 2.390 177.718 175.328 -0.001 0.000 1.097 112 H CA 1.422 57.437 56.048 -0.054 0.000 1.285 112 H CB -0.057 29.663 29.762 -0.069 0.000 1.368 112 H HN 0.247 nan 8.280 nan 0.000 0.495 113 L N -0.336 120.963 121.223 0.126 0.000 1.994 113 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 113 L C 2.624 179.545 176.870 0.084 0.000 1.071 113 L CA 0.738 55.627 54.840 0.081 0.000 0.745 113 L CB -0.480 41.609 42.059 0.052 0.000 0.892 113 L HN 0.151 nan 8.230 nan 0.000 0.431 114 V N 0.059 120.024 119.914 0.086 0.000 2.439 114 V HA -0.366 3.754 4.120 -0.001 0.000 0.253 114 V C 2.433 178.605 176.094 0.130 0.000 1.074 114 V CA 1.971 64.333 62.300 0.104 0.000 1.076 114 V CB -0.230 31.667 31.823 0.123 0.000 0.664 114 V HN 0.381 nan 8.190 nan 0.000 0.461 115 M N -1.302 118.393 119.600 0.158 0.000 2.193 115 M HA -0.067 4.413 4.480 -0.001 0.000 0.265 115 M C 2.041 178.407 176.300 0.110 0.000 1.071 115 M CA 1.352 56.758 55.300 0.176 0.000 1.140 115 M CB -0.432 32.311 32.600 0.238 0.000 1.369 115 M HN 0.130 nan 8.290 nan 0.000 0.423 116 K N 0.457 120.912 120.400 0.092 0.000 2.442 116 K HA -0.065 4.255 4.320 -0.001 0.000 0.198 116 K C 0.670 177.300 176.600 0.050 0.000 1.044 116 K CA 0.511 56.834 56.287 0.059 0.000 0.948 116 K CB -0.236 32.294 32.500 0.049 0.000 0.762 116 K HN 0.192 nan 8.250 nan 0.000 0.472 117 K N 1.432 121.869 120.400 0.061 0.000 3.181 117 K HA -0.139 4.180 4.320 -0.001 0.000 0.269 117 K C -1.235 175.390 176.600 0.042 0.000 1.097 117 K CA 0.695 57.013 56.287 0.051 0.000 0.783 117 K CB -1.527 30.996 32.500 0.039 0.000 1.267 117 K HN 0.673 nan 8.250 nan 0.000 0.484 118 E N 0.545 120.771 120.200 0.045 0.000 2.256 118 E HA 0.331 4.680 4.350 -0.001 0.000 0.268 118 E C -0.470 176.152 176.600 0.037 0.000 0.877 118 E CA -1.149 55.273 56.400 0.036 0.000 0.757 118 E CB 1.083 30.802 29.700 0.031 0.000 1.183 118 E HN -0.036 nan 8.360 nan 0.000 0.418 119 Q N 2.550 122.369 119.800 0.032 0.000 2.262 119 Q HA 0.103 4.443 4.340 -0.001 0.000 0.298 119 Q C -2.049 173.969 176.000 0.030 0.000 1.083 119 Q CA -0.907 54.915 55.803 0.032 0.000 0.962 119 Q CB -0.159 28.596 28.738 0.027 0.000 1.104 119 Q HN 0.410 nan 8.270 nan 0.000 0.376 120 P HA 0.020 nan 4.420 nan 0.000 0.282 120 P C -0.377 176.938 177.300 0.024 0.000 1.262 120 P CA -0.209 62.907 63.100 0.026 0.000 0.773 120 P CB 0.705 32.421 31.700 0.027 0.000 0.879 121 S N 1.730 117.441 115.700 0.019 0.000 2.553 121 S HA -0.112 4.358 4.470 -0.001 0.000 0.293 121 S C 0.970 175.583 174.600 0.022 0.000 1.296 121 S CA -0.026 58.185 58.200 0.018 0.000 1.046 121 S CB 0.303 63.512 63.200 0.014 0.000 0.810 121 S HN 0.644 nan 8.310 nan 0.000 0.505 122 D N 0.467 120.881 120.400 0.022 0.000 2.348 122 D HA -0.045 4.595 4.640 -0.001 0.000 0.248 122 D C 0.621 176.936 176.300 0.025 0.000 1.142 122 D CA 0.420 54.435 54.000 0.026 0.000 0.904 122 D CB -0.254 40.559 40.800 0.023 0.000 0.901 122 D HN 0.860 nan 8.370 nan 0.000 0.523 123 E N -0.711 119.502 120.200 0.021 0.000 2.603 123 E HA 0.051 4.401 4.350 -0.001 0.000 0.224 123 E C 1.540 178.149 176.600 0.015 0.000 0.896 123 E CA -0.131 56.280 56.400 0.019 0.000 1.224 123 E CB 0.354 30.063 29.700 0.015 0.000 1.206 123 E HN 0.193 nan 8.360 nan 0.000 0.576 124 Q N 0.312 120.120 119.800 0.012 0.000 2.187 124 Q HA -0.001 4.338 4.340 -0.001 0.000 0.199 124 Q C 1.952 177.954 176.000 0.004 0.000 0.957 124 Q CA 0.884 56.688 55.803 0.002 0.000 0.857 124 Q CB 0.167 28.903 28.738 -0.003 0.000 0.929 124 Q HN 0.203 nan 8.270 nan 0.000 0.453 125 M N 0.586 120.199 119.600 0.023 0.000 2.213 125 M HA -0.141 4.339 4.480 -0.001 0.000 0.263 125 M C 1.629 177.959 176.300 0.049 0.000 1.062 125 M CA 1.479 56.805 55.300 0.044 0.000 1.105 125 M CB -0.887 31.755 32.600 0.069 0.000 1.385 125 M HN 0.208 nan 8.290 nan 0.000 0.417 126 E N 0.624 120.848 120.200 0.040 0.000 2.023 126 E HA -0.211 4.138 4.350 -0.001 0.000 0.196 126 E C 2.055 178.674 176.600 0.032 0.000 1.003 126 E CA 1.357 57.782 56.400 0.042 0.000 0.809 126 E CB -0.249 29.470 29.700 0.031 0.000 0.755 126 E HN 0.531 nan 8.360 nan 0.000 0.449 127 K N 0.521 120.929 120.400 0.013 0.000 2.147 127 K HA -0.127 4.192 4.320 -0.001 0.000 0.205 127 K C 2.152 178.742 176.600 -0.018 0.000 1.049 127 K CA 0.564 56.851 56.287 -0.001 0.000 0.936 127 K CB -0.080 32.412 32.500 -0.013 0.000 0.722 127 K HN 0.072 nan 8.250 nan 0.000 0.446 128 L N 1.895 123.102 121.223 -0.026 0.000 1.961 128 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 128 L C 2.166 179.011 176.870 -0.043 0.000 1.072 128 L CA 1.895 56.695 54.840 -0.066 0.000 0.749 128 L CB -0.760 41.258 42.059 -0.070 0.000 0.889 128 L HN 0.094 nan 8.230 nan 0.000 0.432 129 K N 0.012 120.439 120.400 0.045 0.000 2.152 129 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 129 K C 1.877 178.540 176.600 0.104 0.000 1.048 129 K CA 1.377 57.752 56.287 0.146 0.000 0.933 129 K CB -0.542 32.083 32.500 0.209 0.000 0.721 129 K HN 0.541 nan 8.250 nan 0.000 0.447 130 G N 0.066 108.900 108.800 0.057 0.000 2.421 130 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.217 130 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.217 130 G C 1.620 176.535 174.900 0.026 0.000 1.143 130 G CA 0.869 45.996 45.100 0.044 0.000 0.784 130 G HN 0.403 nan 8.290 nan 0.000 0.541 131 A N 0.776 123.599 122.820 0.006 0.000 1.873 131 A HA 0.130 4.449 4.320 -0.001 0.000 0.215 131 A C 2.399 179.991 177.584 0.014 0.000 1.186 131 A CA 1.116 53.169 52.037 0.025 0.000 0.616 131 A CB -0.424 18.531 19.000 -0.076 0.000 0.823 131 A HN 0.327 nan 8.150 nan 0.000 0.442 132 L N -0.359 120.798 121.223 -0.110 0.000 2.046 132 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 132 L C 2.153 178.898 176.870 -0.208 0.000 1.077 132 L CA 1.397 56.066 54.840 -0.284 0.000 0.747 132 L CB -0.778 40.887 42.059 -0.656 0.000 0.896 132 L HN 0.308 nan 8.230 nan 0.000 0.432 133 D N 0.367 120.748 120.400 -0.032 0.000 2.116 133 D HA -0.208 4.432 4.640 -0.001 0.000 0.193 133 D C 2.373 178.565 176.300 -0.181 0.000 0.998 133 D CA 1.344 55.356 54.000 0.021 0.000 0.836 133 D CB -0.323 40.507 40.800 0.051 0.000 0.951 133 D HN 0.258 nan 8.370 nan 0.000 0.449 134 L N 0.084 121.146 121.223 -0.268 0.000 2.012 134 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 134 L C 2.489 178.631 176.870 -1.213 0.000 1.073 134 L CA 0.670 55.118 54.840 -0.653 0.000 0.748 134 L CB -0.442 41.313 42.059 -0.506 0.000 0.891 134 L HN 0.103 nan 8.230 nan 0.000 0.431 135 L N 0.248 121.004 121.223 -0.779 0.000 2.083 135 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 135 L C 2.406 179.004 176.870 -0.454 0.000 1.083 135 L CA 1.859 56.312 54.840 -0.646 0.000 0.752 135 L CB -0.639 41.284 42.059 -0.227 0.000 0.899 135 L HN 0.230 nan 8.230 nan 0.000 0.433 136 E N -0.483 119.540 120.200 -0.295 0.000 2.118 136 E HA -0.263 4.087 4.350 -0.001 0.000 0.195 136 E C 2.128 178.594 176.600 -0.224 0.000 0.992 136 E CA 1.765 58.089 56.400 -0.126 0.000 0.804 136 E CB -0.182 29.563 29.700 0.073 0.000 0.741 136 E HN 0.704 nan 8.360 nan 0.000 0.458 137 Q N -0.759 118.858 119.800 -0.304 0.000 2.046 137 Q HA -0.085 4.255 4.340 -0.001 0.000 0.200 137 Q C 2.244 178.185 176.000 -0.099 0.000 0.975 137 Q CA 1.579 57.241 55.803 -0.235 0.000 0.836 137 Q CB -0.324 28.273 28.738 -0.234 0.000 0.896 137 Q HN 0.402 nan 8.270 nan 0.000 0.428 138 F N 0.651 120.464 119.950 -0.229 0.000 2.120 138 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 138 F C 1.937 177.606 175.800 -0.218 0.000 1.095 138 F CA 0.690 58.543 58.000 -0.245 0.000 1.249 138 F CB -0.121 38.674 39.000 -0.341 0.000 0.995 138 F HN 0.046 nan 8.300 nan 0.000 0.480 139 V N -3.532 116.343 119.914 -0.064 0.000 3.337 139 V HA 0.160 4.280 4.120 -0.001 0.000 0.343 139 V C 0.623 176.741 176.094 0.040 0.000 1.302 139 V CA 0.608 62.861 62.300 -0.077 0.000 1.268 139 V CB -0.557 31.124 31.823 -0.237 0.000 1.185 139 V HN 0.208 nan 8.190 nan 0.000 0.447 140 T N 1.021 115.557 114.554 -0.030 0.000 3.098 140 T HA 0.038 4.388 4.350 -0.001 0.000 0.246 140 T C 1.673 176.386 174.700 0.022 0.000 0.983 140 T CA 0.891 62.954 62.100 -0.062 0.000 1.094 140 T CB 0.216 68.864 68.868 -0.367 0.000 1.035 140 T HN 0.806 nan 8.240 nan 0.000 0.456 141 E N 1.762 121.967 120.200 0.007 0.000 2.077 141 E HA -0.077 4.273 4.350 -0.001 0.000 0.193 141 E C 0.883 177.513 176.600 0.050 0.000 0.989 141 E CA 0.819 57.235 56.400 0.026 0.000 0.800 141 E CB 0.114 29.826 29.700 0.021 0.000 0.746 141 E HN 0.332 nan 8.360 nan 0.000 0.452 142 R N -1.087 119.449 120.500 0.061 0.000 2.905 142 R HA 0.570 4.910 4.340 -0.001 0.000 0.260 142 R C 0.323 176.693 176.300 0.116 0.000 1.086 142 R CA -0.068 56.090 56.100 0.096 0.000 0.978 142 R CB 1.223 31.582 30.300 0.098 0.000 1.215 142 R HN 0.076 nan 8.270 nan 0.000 0.480 143 A N 0.148 123.066 122.820 0.164 0.000 2.123 143 A HA 0.137 4.457 4.320 -0.001 0.000 0.214 143 A C -0.166 177.364 177.584 -0.090 0.000 1.152 143 A CA 1.003 53.082 52.037 0.070 0.000 0.728 143 A CB 0.057 19.110 19.000 0.088 0.000 0.814 143 A HN 0.480 nan 8.150 nan 0.000 0.464 144 Y N -3.155 117.248 120.300 0.172 0.000 2.630 144 Y HA 0.564 5.114 4.550 -0.000 0.000 0.337 144 Y C 1.490 177.431 175.900 0.069 0.000 1.051 144 Y CA -0.596 57.640 58.100 0.227 0.000 1.121 144 Y CB 1.231 39.776 38.460 0.142 0.000 1.299 144 Y HN 0.006 nan 8.280 nan 0.000 0.498 145 A N 1.171 124.136 122.820 0.243 0.000 1.892 145 A HA 0.019 4.338 4.320 -0.001 0.000 0.218 145 A C 1.451 178.996 177.584 -0.066 0.000 1.188 145 A CA 2.380 54.410 52.037 -0.011 0.000 0.631 145 A CB -0.923 18.134 19.000 0.095 0.000 0.822 145 A HN 0.905 nan 8.150 nan 0.000 0.447 146 A N -2.606 120.203 122.820 -0.018 0.000 2.568 146 A HA 0.709 5.029 4.320 -0.001 0.000 0.287 146 A C 0.166 177.697 177.584 -0.088 0.000 0.967 146 A CA 0.911 52.889 52.037 -0.098 0.000 1.004 146 A CB -0.369 18.575 19.000 -0.092 0.000 1.233 146 A HN 1.854 nan 8.150 nan 0.000 0.513 147 A N -0.993 121.796 122.820 -0.052 0.000 2.490 147 A HA 0.522 4.841 4.320 -0.001 0.000 0.292 147 A C -0.876 176.713 177.584 0.009 0.000 1.047 147 A CA -0.216 51.764 52.037 -0.095 0.000 0.632 147 A CB -0.153 18.653 19.000 -0.323 0.000 1.323 147 A HN -0.073 nan 8.150 nan 0.000 0.448 148 D N 0.996 121.418 120.400 0.038 0.000 2.352 148 D HA 0.078 4.717 4.640 -0.001 0.000 0.232 148 D C 0.245 176.596 176.300 0.084 0.000 1.055 148 D CA 1.290 55.381 54.000 0.152 0.000 0.891 148 D CB -0.131 40.751 40.800 0.136 0.000 0.897 148 D HN 0.619 nan 8.370 nan 0.000 0.529 149 H N -1.880 117.002 119.070 -0.314 0.000 2.966 149 H HA 0.285 4.841 4.556 -0.001 0.000 0.330 149 H C -0.732 174.006 175.328 -0.983 0.000 1.292 149 H CA -1.048 54.428 56.048 -0.952 0.000 1.127 149 H CB 0.920 30.415 29.762 -0.444 0.000 1.863 149 H HN -0.168 nan 8.280 nan 0.000 0.543 150 L N 2.272 122.939 121.223 -0.927 0.000 2.499 150 L HA 0.259 4.599 4.340 -0.001 0.000 0.273 150 L C 0.045 176.867 176.870 -0.080 0.000 1.195 150 L CA 0.780 55.501 54.840 -0.199 0.000 0.882 150 L CB 0.442 42.520 42.059 0.031 0.000 1.133 150 L HN 0.977 nan 8.230 nan 0.000 0.483 151 T N 0.613 115.169 114.554 0.003 0.000 2.831 151 T HA 0.372 4.722 4.350 -0.001 0.000 0.287 151 T C 0.944 175.696 174.700 0.086 0.000 1.070 151 T CA -0.231 61.887 62.100 0.029 0.000 1.010 151 T CB 0.965 69.830 68.868 -0.004 0.000 1.264 151 T HN 0.554 nan 8.240 nan 0.000 0.532 152 V N -1.361 118.604 119.914 0.084 0.000 3.241 152 V HA 0.221 4.341 4.120 -0.001 0.000 0.269 152 V C 2.453 178.597 176.094 0.083 0.000 1.151 152 V CA 1.355 63.684 62.300 0.048 0.000 1.158 152 V CB -1.879 29.928 31.823 -0.027 0.000 0.764 152 V HN 1.011 nan 8.190 nan 0.000 0.508 153 A N 0.491 123.386 122.820 0.124 0.000 1.929 153 A HA -0.111 4.208 4.320 -0.001 0.000 0.216 153 A C 2.013 179.740 177.584 0.237 0.000 1.176 153 A CA 1.534 53.667 52.037 0.161 0.000 0.628 153 A CB -0.519 18.557 19.000 0.128 0.000 0.816 153 A HN 0.557 nan 8.150 nan 0.000 0.444 154 D N 0.169 120.735 120.400 0.276 0.000 2.144 154 D HA -0.094 4.546 4.640 -0.001 0.000 0.200 154 D C 1.912 178.375 176.300 0.270 0.000 0.978 154 D CA 1.232 55.491 54.000 0.432 0.000 0.833 154 D CB -0.179 40.864 40.800 0.405 0.000 0.961 154 D HN 0.511 nan 8.370 nan 0.000 0.470 155 I N 0.772 121.423 120.570 0.135 0.000 2.252 155 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 155 I C 2.578 178.722 176.117 0.046 0.000 1.102 155 I CA 0.635 61.961 61.300 0.044 0.000 1.385 155 I CB -0.275 37.719 38.000 -0.009 0.000 1.064 155 I HN 0.073 nan 8.210 nan 0.000 0.414 156 C N 0.741 120.079 119.300 0.064 0.000 2.476 156 C HA -0.067 4.393 4.460 -0.001 0.000 0.278 156 C C 2.726 177.787 174.990 0.119 0.000 1.274 156 C CA 0.349 59.380 59.018 0.021 0.000 1.713 156 C CB -0.910 26.855 27.740 0.042 0.000 2.039 156 C HN 0.441 nan 8.230 nan 0.000 0.484 157 L N 0.642 122.020 121.223 0.259 0.000 2.191 157 L HA -0.139 4.201 4.340 -0.001 0.000 0.212 157 L C 2.467 179.622 176.870 0.476 0.000 1.103 157 L CA 0.789 55.855 54.840 0.378 0.000 0.769 157 L CB -0.600 41.723 42.059 0.441 0.000 0.908 157 L HN 0.369 nan 8.230 nan 0.000 0.438 158 L N -0.027 121.407 121.223 0.352 0.000 2.056 158 L HA -0.020 4.320 4.340 -0.001 0.000 0.207 158 L C 2.346 179.314 176.870 0.162 0.000 1.078 158 L CA 2.094 57.022 54.840 0.147 0.000 0.749 158 L CB -1.038 40.987 42.059 -0.057 0.000 0.901 158 L HN 0.079 nan 8.230 nan 0.000 0.433 159 G N -1.616 107.262 108.800 0.130 0.000 2.418 159 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.217 159 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.217 159 G C 1.444 176.407 174.900 0.105 0.000 1.158 159 G CA 1.178 46.347 45.100 0.115 0.000 0.771 159 G HN 0.434 nan 8.290 nan 0.000 0.545 160 T N 0.603 115.208 114.554 0.086 0.000 2.777 160 T HA -0.079 4.271 4.350 -0.001 0.000 0.266 160 T C 2.565 177.397 174.700 0.220 0.000 1.040 160 T CA 1.217 63.413 62.100 0.160 0.000 1.141 160 T CB -0.163 68.811 68.868 0.176 0.000 0.868 160 T HN 0.069 nan 8.240 nan 0.000 0.444 161 V N 2.111 122.162 119.914 0.230 0.000 2.379 161 V HA -0.133 3.987 4.120 -0.001 0.000 0.245 161 V C 2.978 179.192 176.094 0.201 0.000 1.044 161 V CA 2.028 64.460 62.300 0.219 0.000 1.036 161 V CB -1.189 30.831 31.823 0.329 0.000 0.664 161 V HN 0.705 nan 8.190 nan 0.000 0.453 162 T N -1.130 113.547 114.554 0.206 0.000 3.051 162 T HA -0.018 4.331 4.350 -0.001 0.000 0.269 162 T C 1.664 176.500 174.700 0.228 0.000 1.127 162 T CA 1.190 63.412 62.100 0.205 0.000 1.107 162 T CB -0.244 68.758 68.868 0.224 0.000 0.898 162 T HN 0.428 nan 8.240 nan 0.000 0.517 163 A N 1.039 124.003 122.820 0.240 0.000 2.167 163 A HA 0.382 4.702 4.320 -0.001 0.000 0.214 163 A C 2.141 179.895 177.584 0.282 0.000 1.151 163 A CA 0.296 52.509 52.037 0.293 0.000 0.735 163 A CB -0.714 18.437 19.000 0.252 0.000 0.802 163 A HN 0.576 nan 8.150 nan 0.000 0.467 164 L N 0.076 121.421 121.223 0.205 0.000 2.633 164 L HA -0.124 4.216 4.340 -0.001 0.000 0.235 164 L C 1.643 178.654 176.870 0.234 0.000 1.163 164 L CA 0.095 55.037 54.840 0.171 0.000 0.859 164 L CB -0.470 41.667 42.059 0.130 0.000 0.973 164 L HN 0.349 nan 8.230 nan 0.000 0.451 165 N N -0.616 118.245 118.700 0.268 0.000 2.216 165 N HA -0.164 4.576 4.740 -0.001 0.000 0.183 165 N C 1.434 177.071 175.510 0.212 0.000 1.017 165 N CA 1.042 54.215 53.050 0.206 0.000 0.861 165 N CB -0.164 38.407 38.487 0.140 0.000 0.986 165 N HN 0.283 nan 8.380 nan 0.000 0.428 166 W N 1.717 123.052 121.300 0.059 0.000 2.315 166 W HA -0.036 4.624 4.660 0.000 0.000 0.323 166 W C 0.802 177.357 176.519 0.059 0.000 1.233 166 W CA 0.523 57.902 57.345 0.057 0.000 1.267 166 W CB -0.978 28.512 29.460 0.050 0.000 1.160 166 W HN -0.061 nan 8.180 nan 0.000 0.474 167 L N 0.967 122.385 121.223 0.326 0.000 2.475 167 L HA 0.233 4.573 4.340 -0.001 0.000 0.253 167 L C 0.385 177.371 176.870 0.192 0.000 1.198 167 L CA -0.847 54.121 54.840 0.212 0.000 0.814 167 L CB -0.047 42.112 42.059 0.167 0.000 1.134 167 L HN -0.350 nan 8.230 nan 0.000 0.478 168 K N 0.671 121.170 120.400 0.164 0.000 2.300 168 K HA 0.242 4.562 4.320 -0.001 0.000 0.264 168 K C -1.228 175.480 176.600 0.180 0.000 1.083 168 K CA -0.192 56.182 56.287 0.145 0.000 0.958 168 K CB -0.099 32.457 32.500 0.094 0.000 1.318 168 K HN 0.413 nan 8.250 nan 0.000 0.448 169 H N 1.815 120.950 119.070 0.107 0.000 2.595 169 H HA 0.253 4.809 4.556 -0.000 0.000 0.313 169 H C -1.161 174.253 175.328 0.142 0.000 1.023 169 H CA -0.723 55.399 56.048 0.123 0.000 1.218 169 H CB 0.696 30.533 29.762 0.124 0.000 1.403 169 H HN 0.624 nan 8.280 nan 0.000 0.477 170 D N 3.911 124.214 120.400 -0.161 0.000 2.401 170 D HA -0.013 4.627 4.640 -0.001 0.000 0.254 170 D C 0.541 176.861 176.300 0.032 0.000 1.192 170 D CA 0.193 54.160 54.000 -0.055 0.000 0.885 170 D CB 0.827 41.576 40.800 -0.085 0.000 1.147 170 D HN 0.636 nan 8.370 nan 0.000 0.478 171 L N 3.414 124.740 121.223 0.172 0.000 2.592 171 L HA 0.075 4.414 4.340 -0.001 0.000 0.227 171 L C 2.156 179.161 176.870 0.225 0.000 1.127 171 L CA -0.138 54.912 54.840 0.350 0.000 0.884 171 L CB -0.294 41.946 42.059 0.301 0.000 1.065 171 L HN 0.595 nan 8.230 nan 0.000 0.457 172 E N 2.291 122.532 120.200 0.068 0.000 2.086 172 E HA -0.223 4.127 4.350 -0.001 0.000 0.200 172 E C -0.681 175.863 176.600 -0.093 0.000 1.012 172 E CA 1.767 58.165 56.400 -0.004 0.000 0.812 172 E CB -0.896 28.785 29.700 -0.032 0.000 0.743 172 E HN 0.335 nan 8.360 nan 0.000 0.453 173 P HA -0.088 nan 4.420 nan 0.000 0.230 173 P C -0.132 176.790 177.300 -0.631 0.000 1.158 173 P CA 0.753 63.530 63.100 -0.538 0.000 0.769 173 P CB -0.385 30.831 31.700 -0.807 0.000 0.807 174 F N -0.273 119.726 119.950 0.083 0.000 2.389 174 F HA 0.403 4.929 4.527 -0.001 0.000 0.327 174 F C -1.633 174.247 175.800 0.132 0.000 1.204 174 F CA -2.617 55.453 58.000 0.116 0.000 1.209 174 F CB 0.837 39.913 39.000 0.127 0.000 1.460 174 F HN -0.174 nan 8.300 nan 0.000 0.537 175 P HA -0.187 nan 4.420 nan 0.000 0.214 175 P C 1.254 178.623 177.300 0.116 0.000 1.163 175 P CA 1.919 65.087 63.100 0.112 0.000 0.883 175 P CB 0.104 31.810 31.700 0.010 0.000 0.788 176 H N -1.122 118.027 119.070 0.132 0.000 2.352 176 H HA -0.086 4.469 4.556 -0.001 0.000 0.299 176 H C 1.994 177.439 175.328 0.195 0.000 1.097 176 H CA 1.203 57.328 56.048 0.128 0.000 1.311 176 H CB -1.222 28.591 29.762 0.085 0.000 1.377 176 H HN 0.104 nan 8.280 nan 0.000 0.504 177 I N 0.353 121.136 120.570 0.356 0.000 2.286 177 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 177 I C 2.319 178.672 176.117 0.392 0.000 1.115 177 I CA 1.184 62.714 61.300 0.383 0.000 1.392 177 I CB -0.200 37.972 38.000 0.286 0.000 1.065 177 I HN 0.254 nan 8.210 nan 0.000 0.418 178 R N 0.750 121.414 120.500 0.274 0.000 2.070 178 R HA -0.135 4.205 4.340 -0.001 0.000 0.233 178 R C 2.483 178.856 176.300 0.121 0.000 1.137 178 R CA 1.561 57.768 56.100 0.179 0.000 0.945 178 R CB -0.585 29.796 30.300 0.135 0.000 0.845 178 R HN 0.340 nan 8.270 nan 0.000 0.430 179 A N 0.831 123.716 122.820 0.109 0.000 1.908 179 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 179 A C 1.933 179.558 177.584 0.067 0.000 1.181 179 A CA 1.480 53.550 52.037 0.054 0.000 0.627 179 A CB -0.905 18.106 19.000 0.018 0.000 0.818 179 A HN 0.641 nan 8.150 nan 0.000 0.445 180 W N 0.612 121.890 121.300 -0.037 0.000 2.355 180 W HA -0.147 4.513 4.660 -0.001 0.000 0.309 180 W C 1.734 178.207 176.519 -0.076 0.000 1.206 180 W CA 1.819 59.115 57.345 -0.081 0.000 1.284 180 W CB -0.533 28.911 29.460 -0.027 0.000 1.145 180 W HN 0.250 nan 8.180 nan 0.000 0.502 181 L N 0.748 121.822 121.223 -0.249 0.000 1.990 181 L HA -0.287 4.052 4.340 -0.001 0.000 0.213 181 L C 2.800 179.433 176.870 -0.395 0.000 1.072 181 L CA 1.938 56.487 54.840 -0.485 0.000 0.755 181 L CB -1.019 40.956 42.059 -0.140 0.000 0.889 181 L HN -0.016 nan 8.230 nan 0.000 0.432 182 E N -0.121 119.954 120.200 -0.207 0.000 2.058 182 E HA -0.282 4.067 4.350 -0.001 0.000 0.194 182 E C 2.135 178.611 176.600 -0.207 0.000 0.997 182 E CA 1.398 57.698 56.400 -0.166 0.000 0.801 182 E CB -0.427 29.225 29.700 -0.080 0.000 0.746 182 E HN 0.446 nan 8.360 nan 0.000 0.450 183 R N 0.961 121.328 120.500 -0.221 0.000 2.081 183 R HA -0.094 4.246 4.340 -0.001 0.000 0.235 183 R C 2.294 178.446 176.300 -0.246 0.000 1.131 183 R CA 1.254 57.229 56.100 -0.209 0.000 0.960 183 R CB -0.106 30.051 30.300 -0.238 0.000 0.856 183 R HN 0.009 nan 8.270 nan 0.000 0.436 184 V N 1.226 120.887 119.914 -0.423 0.000 2.379 184 V HA -0.144 3.975 4.120 -0.001 0.000 0.245 184 V C 2.359 178.228 176.094 -0.375 0.000 1.044 184 V CA 1.786 63.859 62.300 -0.378 0.000 1.036 184 V CB -0.458 30.982 31.823 -0.637 0.000 0.664 184 V HN 0.383 nan 8.190 nan 0.000 0.453 185 R N 0.406 120.600 120.500 -0.509 0.000 2.148 185 R HA -0.007 4.333 4.340 -0.001 0.000 0.227 185 R C 2.239 178.294 176.300 -0.407 0.000 1.103 185 R CA 1.177 56.844 56.100 -0.721 0.000 0.983 185 R CB -0.479 29.230 30.300 -0.987 0.000 0.874 185 R HN 0.500 nan 8.270 nan 0.000 0.451 186 A N 1.236 123.912 122.820 -0.241 0.000 2.172 186 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 186 A C 1.300 178.842 177.584 -0.070 0.000 1.154 186 A CA 1.050 53.019 52.037 -0.114 0.000 0.701 186 A CB -0.062 18.891 19.000 -0.077 0.000 0.789 186 A HN 0.320 nan 8.150 nan 0.000 0.465 187 E N -0.965 119.183 120.200 -0.087 0.000 2.526 187 E HA 0.164 4.514 4.350 -0.001 0.000 0.208 187 E C -0.478 176.095 176.600 -0.045 0.000 0.997 187 E CA -0.289 56.092 56.400 -0.033 0.000 0.961 187 E CB 0.275 29.986 29.700 0.018 0.000 1.030 187 E HN 0.396 nan 8.360 nan 0.000 0.483 188 M N 2.179 121.730 119.600 -0.082 0.000 2.069 188 M HA 0.315 4.794 4.480 -0.001 0.000 0.349 188 M C -2.541 173.779 176.300 0.034 0.000 1.194 188 M CA -2.490 52.784 55.300 -0.043 0.000 1.081 188 M CB 0.220 32.779 32.600 -0.070 0.000 1.500 188 M HN -0.270 nan 8.290 nan 0.000 0.438 189 P HA -0.018 nan 4.420 nan 0.000 0.265 189 P C 0.467 177.788 177.300 0.035 0.000 1.193 189 P CA 0.555 63.665 63.100 0.017 0.000 0.765 189 P CB 0.430 32.123 31.700 -0.011 0.000 0.823 190 D N 1.683 122.114 120.400 0.052 0.000 3.059 190 D HA -0.291 4.349 4.640 -0.001 0.000 0.220 190 D C 0.499 176.854 176.300 0.091 0.000 1.169 190 D CA 0.540 54.572 54.000 0.053 0.000 0.902 190 D CB -0.964 39.847 40.800 0.019 0.000 1.116 190 D HN 0.397 nan 8.370 nan 0.000 0.417 191 Y N 1.149 121.464 120.300 0.024 0.000 2.081 191 Y HA -0.250 4.299 4.550 -0.001 0.000 0.280 191 Y C 2.355 178.351 175.900 0.160 0.000 1.163 191 Y CA 2.911 61.060 58.100 0.082 0.000 1.135 191 Y CB -0.409 38.070 38.460 0.032 0.000 0.970 191 Y HN 0.148 nan 8.280 nan 0.000 0.498 192 E N 0.503 120.766 120.200 0.104 0.000 2.070 192 E HA -0.289 4.061 4.350 -0.001 0.000 0.197 192 E C 2.089 178.658 176.600 -0.052 0.000 1.004 192 E CA 1.857 58.274 56.400 0.029 0.000 0.805 192 E CB -0.407 29.334 29.700 0.069 0.000 0.744 192 E HN 0.534 nan 8.360 nan 0.000 0.451 193 E N -0.517 119.674 120.200 -0.016 0.000 2.051 193 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 193 E C 1.909 178.478 176.600 -0.053 0.000 0.991 193 E CA 1.448 57.835 56.400 -0.021 0.000 0.799 193 E CB -0.806 28.901 29.700 0.012 0.000 0.748 193 E HN 0.400 nan 8.360 nan 0.000 0.449 194 F N 0.647 120.470 119.950 -0.210 0.000 2.091 194 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 194 F C 2.566 178.183 175.800 -0.306 0.000 1.103 194 F CA 2.054 59.902 58.000 -0.252 0.000 1.228 194 F CB -1.004 37.801 39.000 -0.325 0.000 0.984 194 F HN 0.112 nan 8.300 nan 0.000 0.477 195 S N -0.405 114.992 115.700 -0.505 0.000 2.383 195 S HA -0.254 4.216 4.470 -0.001 0.000 0.229 195 S C 2.141 176.553 174.600 -0.313 0.000 1.030 195 S CA 1.702 59.611 58.200 -0.485 0.000 1.002 195 S CB -0.430 62.572 63.200 -0.331 0.000 0.829 195 S HN 0.466 nan 8.310 nan 0.000 0.467 196 K N 0.695 120.963 120.400 -0.220 0.000 1.985 196 K HA -0.056 4.264 4.320 -0.001 0.000 0.210 196 K C 2.540 179.038 176.600 -0.170 0.000 1.047 196 K CA 1.773 57.971 56.287 -0.148 0.000 0.932 196 K CB -0.291 32.153 32.500 -0.095 0.000 0.716 196 K HN 0.451 nan 8.250 nan 0.000 0.439 197 Q N -0.194 119.494 119.800 -0.187 0.000 2.014 197 Q HA -0.203 4.136 4.340 -0.001 0.000 0.207 197 Q C 2.088 177.962 176.000 -0.210 0.000 0.993 197 Q CA 2.073 57.776 55.803 -0.166 0.000 0.850 197 Q CB -0.409 28.244 28.738 -0.141 0.000 0.916 197 Q HN 0.121 nan 8.270 nan 0.000 0.417 198 V N 1.234 120.936 119.914 -0.353 0.000 2.278 198 V HA -0.350 3.770 4.120 -0.001 0.000 0.251 198 V C 2.323 178.285 176.094 -0.221 0.000 1.062 198 V CA 2.046 64.144 62.300 -0.336 0.000 1.038 198 V CB -1.146 30.333 31.823 -0.573 0.000 0.646 198 V HN 0.469 nan 8.190 nan 0.000 0.447 199 A N -0.377 122.316 122.820 -0.212 0.000 1.902 199 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 199 A C 2.029 179.527 177.584 -0.142 0.000 1.181 199 A CA 1.999 53.945 52.037 -0.151 0.000 0.623 199 A CB -0.583 18.347 19.000 -0.116 0.000 0.818 199 A HN 0.553 nan 8.150 nan 0.000 0.443 200 D N -0.110 120.213 120.400 -0.128 0.000 2.123 200 D HA -0.087 4.552 4.640 -0.001 0.000 0.200 200 D C 1.372 177.609 176.300 -0.104 0.000 0.976 200 D CA 1.374 55.312 54.000 -0.103 0.000 0.831 200 D CB -0.498 40.253 40.800 -0.082 0.000 0.974 200 D HN 0.382 nan 8.370 nan 0.000 0.469 201 D N -0.123 120.213 120.400 -0.107 0.000 2.123 201 D HA -0.141 4.498 4.640 -0.001 0.000 0.196 201 D C 2.203 178.436 176.300 -0.111 0.000 0.992 201 D CA 2.105 56.054 54.000 -0.084 0.000 0.833 201 D CB -0.285 40.471 40.800 -0.073 0.000 0.954 201 D HN 0.294 nan 8.370 nan 0.000 0.455 202 T N -0.848 113.583 114.554 -0.205 0.000 2.652 202 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 202 T C 2.171 176.670 174.700 -0.334 0.000 1.039 202 T CA 0.892 62.748 62.100 -0.408 0.000 1.153 202 T CB -0.810 67.681 68.868 -0.629 0.000 0.863 202 T HN 0.153 nan 8.240 nan 0.000 0.428 203 L N 1.044 122.125 121.223 -0.238 0.000 2.261 203 L HA 0.002 4.341 4.340 -0.001 0.000 0.216 203 L C 3.224 180.032 176.870 -0.103 0.000 1.114 203 L CA 1.070 55.811 54.840 -0.164 0.000 0.777 203 L CB -0.754 41.233 42.059 -0.120 0.000 0.910 203 L HN 0.451 nan 8.230 nan 0.000 0.440 204 A N -1.293 121.482 122.820 -0.074 0.000 2.016 204 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 204 A C 2.058 179.648 177.584 0.010 0.000 1.162 204 A CA 0.730 52.749 52.037 -0.030 0.000 0.662 204 A CB -0.474 18.518 19.000 -0.014 0.000 0.812 204 A HN 0.396 nan 8.150 nan 0.000 0.450 205 Y N -0.064 120.151 120.300 -0.141 0.000 2.475 205 Y HA -0.003 4.546 4.550 -0.001 0.000 0.289 205 Y C 2.124 177.967 175.900 -0.096 0.000 1.121 205 Y CA 1.208 59.249 58.100 -0.098 0.000 1.257 205 Y CB 0.282 38.683 38.460 -0.097 0.000 1.026 205 Y HN 0.091 nan 8.280 nan 0.000 0.555 206 V N -0.585 119.296 119.914 -0.054 0.000 2.788 206 V HA -0.141 3.979 4.120 -0.001 0.000 0.251 206 V C 2.505 178.557 176.094 -0.071 0.000 1.068 206 V CA 1.148 63.404 62.300 -0.072 0.000 1.090 206 V CB -1.240 30.518 31.823 -0.108 0.000 0.710 206 V HN 0.433 nan 8.190 nan 0.000 0.467 207 A N 0.979 123.756 122.820 -0.072 0.000 2.093 207 A HA -0.143 4.176 4.320 -0.001 0.000 0.222 207 A C 1.698 179.239 177.584 -0.072 0.000 1.162 207 A CA 1.695 53.694 52.037 -0.063 0.000 0.655 207 A CB -0.478 18.488 19.000 -0.055 0.000 0.805 207 A HN 0.687 nan 8.150 nan 0.000 0.461 208 S N 0.000 115.636 115.700 -0.107 0.000 2.498 208 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 208 S CA 0.000 58.128 58.200 -0.120 0.000 1.107 208 S CB 0.000 63.085 63.200 -0.192 0.000 0.593 208 S HN 0.000 nan 8.310 nan 0.000 0.517