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 2q7m_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDQETVGNVV LLAIVTLISV VQNGFFAHKV EHESRTQNGR SFQRTGTLAF DATA SEQUENCE ERVYTANQNC VDAYPTFLAV LWSAGLLCSQ VPAAFAGLMY LFVRQKYFVG DATA SEQUENCE YLGERTQSTP GYIFGKRIIL FLFLMSVAGI FNYYLIFFFG 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 D N 3.420 123.819 120.400 -0.001 0.000 2.426 2 D HA -0.048 4.592 4.640 0.000 0.000 0.261 2 D C 0.927 177.229 176.300 0.003 0.000 1.245 2 D CA 0.211 54.211 54.000 0.000 0.000 0.917 2 D CB 0.646 41.446 40.800 -0.001 0.000 1.123 2 D HN 0.693 nan 8.370 nan 0.000 0.508 3 Q N 2.038 121.840 119.800 0.003 0.000 2.242 3 Q HA -0.336 4.005 4.340 0.000 0.000 0.211 3 Q C 1.667 177.671 176.000 0.006 0.000 0.992 3 Q CA 2.078 57.884 55.803 0.005 0.000 0.889 3 Q CB -0.012 28.729 28.738 0.004 0.000 0.913 3 Q HN 0.639 nan 8.270 nan 0.000 0.422 4 E N -0.179 120.024 120.200 0.005 0.000 2.007 4 E HA -0.237 4.113 4.350 0.000 0.000 0.194 4 E C 1.972 178.576 176.600 0.007 0.000 0.999 4 E CA 2.439 58.842 56.400 0.005 0.000 0.811 4 E CB -0.503 29.199 29.700 0.004 0.000 0.762 4 E HN 0.677 nan 8.360 nan 0.000 0.450 5 T N -0.370 114.188 114.554 0.008 0.000 2.635 5 T HA -0.167 4.183 4.350 0.000 0.000 0.267 5 T C 2.208 176.919 174.700 0.019 0.000 1.040 5 T CA 1.911 64.018 62.100 0.012 0.000 1.156 5 T CB -1.117 67.757 68.868 0.010 0.000 0.863 5 T HN 0.069 nan 8.240 nan 0.000 0.430 6 V N 2.239 122.164 119.914 0.018 0.000 2.439 6 V HA -0.166 3.954 4.120 0.000 0.000 0.253 6 V C 2.984 179.090 176.094 0.020 0.000 1.074 6 V CA 2.035 64.350 62.300 0.024 0.000 1.076 6 V CB -1.537 30.297 31.823 0.018 0.000 0.664 6 V HN 0.791 nan 8.190 nan 0.000 0.461 7 G N 0.914 109.721 108.800 0.013 0.000 2.433 7 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 7 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 7 G C 0.878 175.780 174.900 0.003 0.000 1.186 7 G CA 0.842 45.946 45.100 0.007 0.000 0.779 7 G HN 0.787 nan 8.290 nan 0.000 0.543 8 N N -0.291 118.411 118.700 0.004 0.000 2.509 8 N HA 0.277 5.017 4.740 0.000 0.000 0.239 8 N C 0.434 175.941 175.510 -0.004 0.000 1.215 8 N CA 0.355 53.404 53.050 -0.003 0.000 0.882 8 N CB 1.069 39.556 38.487 -0.000 0.000 1.189 8 N HN 0.289 nan 8.380 nan 0.000 0.490 9 V N -2.810 117.102 119.914 -0.004 0.000 3.605 9 V HA 0.034 4.154 4.120 0.000 0.000 0.262 9 V C 1.068 177.147 176.094 -0.025 0.000 1.741 9 V CA -0.156 62.139 62.300 -0.007 0.000 1.097 9 V CB -0.201 31.691 31.823 0.116 0.000 0.934 9 V HN 0.074 nan 8.190 nan 0.000 0.373 10 V N 1.763 121.674 119.914 -0.006 0.000 2.527 10 V HA -0.218 3.902 4.120 0.000 0.000 0.255 10 V C 2.409 178.481 176.094 -0.036 0.000 1.081 10 V CA 2.587 64.886 62.300 -0.003 0.000 1.092 10 V CB -0.489 31.336 31.823 0.002 0.000 0.673 10 V HN 0.536 nan 8.190 nan 0.000 0.470 11 L N -1.073 120.103 121.223 -0.077 0.000 2.049 11 L HA -0.040 4.300 4.340 0.000 0.000 0.203 11 L C 2.272 179.025 176.870 -0.195 0.000 1.074 11 L CA 1.843 56.621 54.840 -0.103 0.000 0.749 11 L CB -1.347 40.655 42.059 -0.095 0.000 0.907 11 L HN 0.297 nan 8.230 nan 0.000 0.439 12 L N -0.458 120.543 121.223 -0.369 0.000 2.191 12 L HA -0.120 4.220 4.340 0.000 0.000 0.212 12 L C 2.721 179.322 176.870 -0.449 0.000 1.103 12 L CA 0.981 55.376 54.840 -0.741 0.000 0.769 12 L CB -0.865 40.237 42.059 -1.595 0.000 0.908 12 L HN 0.186 nan 8.230 nan 0.000 0.438 13 A N 0.422 123.167 122.820 -0.124 0.000 1.872 13 A HA -0.119 4.201 4.320 0.000 0.000 0.214 13 A C 2.247 179.864 177.584 0.054 0.000 1.187 13 A CA 1.287 53.398 52.037 0.122 0.000 0.614 13 A CB -0.540 18.543 19.000 0.137 0.000 0.826 13 A HN 0.248 nan 8.150 nan 0.000 0.442 14 I N -0.782 119.788 120.570 -0.000 0.000 2.076 14 I HA -0.246 3.924 4.170 0.000 0.000 0.237 14 I C 2.484 178.605 176.117 0.007 0.000 1.059 14 I CA 1.727 63.031 61.300 0.007 0.000 1.317 14 I CB -0.227 37.771 38.000 -0.003 0.000 1.037 14 I HN 0.234 nan 8.210 nan 0.000 0.398 15 V N -0.046 119.849 119.914 -0.030 0.000 2.324 15 V HA -0.383 3.737 4.120 0.000 0.000 0.250 15 V C 2.388 178.503 176.094 0.035 0.000 1.060 15 V CA 2.905 65.196 62.300 -0.016 0.000 1.042 15 V CB -0.580 31.199 31.823 -0.073 0.000 0.650 15 V HN 0.554 nan 8.190 nan 0.000 0.450 16 T N 0.907 115.486 114.554 0.042 0.000 2.674 16 T HA -0.094 4.256 4.350 0.000 0.000 0.265 16 T C 1.841 176.624 174.700 0.138 0.000 1.039 16 T CA 1.815 64.001 62.100 0.145 0.000 1.150 16 T CB -0.305 68.728 68.868 0.275 0.000 0.864 16 T HN 0.339 nan 8.240 nan 0.000 0.427 17 L N 0.390 121.673 121.223 0.100 0.000 2.265 17 L HA -0.047 4.293 4.340 0.000 0.000 0.215 17 L C 2.251 179.152 176.870 0.053 0.000 1.117 17 L CA 1.088 55.973 54.840 0.075 0.000 0.782 17 L CB -0.940 41.154 42.059 0.057 0.000 0.914 17 L HN 0.280 nan 8.230 nan 0.000 0.441 18 I N 0.142 120.742 120.570 0.049 0.000 2.110 18 I HA -0.238 3.932 4.170 0.000 0.000 0.236 18 I C 2.851 178.974 176.117 0.009 0.000 1.068 18 I CA 1.710 63.030 61.300 0.033 0.000 1.333 18 I CB -0.967 37.060 38.000 0.046 0.000 1.054 18 I HN 0.256 nan 8.210 nan 0.000 0.402 19 S N -0.101 115.614 115.700 0.026 0.000 2.420 19 S HA -0.171 4.300 4.470 0.000 0.000 0.237 19 S C 2.155 176.670 174.600 -0.142 0.000 1.023 19 S CA 1.535 59.699 58.200 -0.059 0.000 0.991 19 S CB -1.079 62.149 63.200 0.047 0.000 0.792 19 S HN 0.235 nan 8.310 nan 0.000 0.488 20 V N 0.545 120.466 119.914 0.012 0.000 2.358 20 V HA -0.063 4.057 4.120 0.000 0.000 0.246 20 V C 2.524 178.601 176.094 -0.028 0.000 1.047 20 V CA 1.782 64.108 62.300 0.043 0.000 1.035 20 V CB -0.253 31.626 31.823 0.092 0.000 0.658 20 V HN 0.539 nan 8.190 nan 0.000 0.452 21 V N 0.203 120.100 119.914 -0.028 0.000 2.649 21 V HA -0.210 3.911 4.120 0.000 0.000 0.248 21 V C 2.480 178.545 176.094 -0.048 0.000 1.054 21 V CA 2.113 64.400 62.300 -0.021 0.000 1.073 21 V CB -0.036 31.786 31.823 -0.002 0.000 0.699 21 V HN 0.876 nan 8.190 nan 0.000 0.463 22 Q N -0.155 119.570 119.800 -0.124 0.000 2.124 22 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 22 Q C 1.776 177.502 176.000 -0.456 0.000 0.977 22 Q CA 2.629 58.309 55.803 -0.206 0.000 0.850 22 Q CB -0.577 28.011 28.738 -0.250 0.000 0.901 22 Q HN 0.637 nan 8.270 nan 0.000 0.429 23 N N 0.618 119.009 118.700 -0.516 0.000 2.069 23 N HA -0.095 4.645 4.740 0.000 0.000 0.191 23 N C 1.767 177.142 175.510 -0.224 0.000 1.031 23 N CA 1.726 54.437 53.050 -0.566 0.000 0.852 23 N CB -0.593 37.649 38.487 -0.408 0.000 1.018 23 N HN 0.499 nan 8.380 nan 0.000 0.423 24 G N -0.728 108.030 108.800 -0.070 0.000 2.498 24 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 24 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 24 G C 1.243 176.212 174.900 0.116 0.000 1.119 24 G CA 0.298 45.418 45.100 0.033 0.000 0.766 24 G HN 0.329 nan 8.290 nan 0.000 0.552 25 F N 1.016 120.970 119.950 0.006 0.000 2.074 25 F HA 0.121 4.648 4.527 0.000 0.000 0.293 25 F C 2.253 178.220 175.800 0.279 0.000 1.116 25 F CA 0.648 58.740 58.000 0.153 0.000 1.212 25 F CB -0.355 38.748 39.000 0.172 0.000 0.998 25 F HN 0.074 nan 8.300 nan 0.000 0.471 26 F N 1.444 121.183 119.950 -0.352 0.000 2.115 26 F HA -0.180 4.347 4.527 0.000 0.000 0.300 26 F C 2.651 178.263 175.800 -0.313 0.000 1.092 26 F CA 0.967 58.533 58.000 -0.723 0.000 1.245 26 F CB -1.954 36.614 39.000 -0.719 0.000 0.995 26 F HN 0.145 nan 8.300 nan 0.000 0.481 27 A N -1.991 120.875 122.820 0.077 0.000 2.235 27 A HA -0.114 4.206 4.320 0.000 0.000 0.208 27 A C 1.742 179.395 177.584 0.116 0.000 1.172 27 A CA 1.198 53.301 52.037 0.111 0.000 0.786 27 A CB -1.059 18.009 19.000 0.114 0.000 0.804 27 A HN 0.516 nan 8.150 nan 0.000 0.479 28 H N -0.868 118.166 119.070 -0.060 0.000 2.460 28 H HA 0.196 4.753 4.556 0.000 0.000 0.297 28 H C 1.400 176.674 175.328 -0.090 0.000 1.023 28 H CA 1.060 57.066 56.048 -0.069 0.000 1.321 28 H CB 0.200 29.913 29.762 -0.081 0.000 1.455 28 H HN 0.134 nan 8.280 nan 0.000 0.539 29 K N 0.071 120.345 120.400 -0.209 0.000 2.515 29 K HA 0.034 4.354 4.320 0.000 0.000 0.196 29 K C 1.588 178.180 176.600 -0.015 0.000 1.038 29 K CA 0.450 56.654 56.287 -0.137 0.000 0.967 29 K CB -0.210 32.235 32.500 -0.090 0.000 0.780 29 K HN 0.222 nan 8.250 nan 0.000 0.483 30 V N -0.179 119.751 119.914 0.027 0.000 3.174 30 V HA -0.030 4.090 4.120 0.000 0.000 0.254 30 V C 1.899 177.981 176.094 -0.020 0.000 1.120 30 V CA 0.798 63.172 62.300 0.123 0.000 1.114 30 V CB 0.199 32.191 31.823 0.283 0.000 0.756 30 V HN 0.175 nan 8.190 nan 0.000 0.467 31 E N -0.070 120.077 120.200 -0.088 0.000 2.112 31 E HA -0.150 4.201 4.350 0.000 0.000 0.190 31 E C 2.072 178.542 176.600 -0.216 0.000 0.979 31 E CA 1.244 57.559 56.400 -0.141 0.000 0.814 31 E CB -0.318 29.323 29.700 -0.097 0.000 0.762 31 E HN 0.709 nan 8.360 nan 0.000 0.460 32 H N -0.713 118.146 119.070 -0.351 0.000 2.387 32 H HA -0.074 4.482 4.556 0.000 0.000 0.299 32 H C 1.063 176.208 175.328 -0.305 0.000 1.090 32 H CA 1.081 56.949 56.048 -0.300 0.000 1.332 32 H CB 0.557 30.166 29.762 -0.255 0.000 1.386 32 H HN 0.051 nan 8.280 nan 0.000 0.516 33 E N -0.339 119.712 120.200 -0.249 0.000 2.299 33 E HA -0.036 4.314 4.350 0.000 0.000 0.193 33 E C 1.935 177.998 176.600 -0.895 0.000 0.998 33 E CA 0.284 56.451 56.400 -0.388 0.000 0.851 33 E CB 0.093 29.720 29.700 -0.123 0.000 0.795 33 E HN 0.129 nan 8.360 nan 0.000 0.492 34 S N -0.408 114.625 115.700 -1.112 0.000 2.548 34 S HA 0.080 4.550 4.470 0.000 0.000 0.215 34 S C 1.626 175.730 174.600 -0.826 0.000 0.976 34 S CA 0.112 57.452 58.200 -1.433 0.000 0.908 34 S CB 0.282 62.433 63.200 -1.748 0.000 0.781 34 S HN -0.024 nan 8.310 nan 0.000 0.519 35 R N 0.849 121.033 120.500 -0.527 0.000 2.087 35 R HA 0.089 4.430 4.340 0.000 0.000 0.216 35 R C 2.475 178.636 176.300 -0.232 0.000 1.114 35 R CA 1.700 57.624 56.100 -0.293 0.000 1.002 35 R CB -1.024 29.193 30.300 -0.139 0.000 0.903 35 R HN 0.473 nan 8.270 nan 0.000 0.445 36 T N -1.517 112.884 114.554 -0.256 0.000 2.977 36 T HA -0.139 4.211 4.350 0.000 0.000 0.271 36 T C 1.733 176.332 174.700 -0.168 0.000 1.105 36 T CA 1.010 62.987 62.100 -0.206 0.000 1.116 36 T CB -0.055 68.671 68.868 -0.237 0.000 0.878 36 T HN 0.031 nan 8.240 nan 0.000 0.509 37 Q N 1.318 120.995 119.800 -0.206 0.000 2.083 37 Q HA 0.087 4.427 4.340 0.000 0.000 0.198 37 Q C 0.890 176.827 176.000 -0.105 0.000 0.969 37 Q CA 0.872 56.592 55.803 -0.138 0.000 0.838 37 Q CB -0.004 28.642 28.738 -0.152 0.000 0.900 37 Q HN 0.570 nan 8.270 nan 0.000 0.436 38 N N -1.520 117.104 118.700 -0.127 0.000 2.862 38 N HA -0.120 4.620 4.740 0.000 0.000 0.246 38 N C -0.420 175.061 175.510 -0.049 0.000 1.101 38 N CA 0.790 53.792 53.050 -0.079 0.000 0.679 38 N CB -1.341 37.112 38.487 -0.057 0.000 0.986 38 N HN 0.395 nan 8.380 nan 0.000 0.557 39 G N 0.058 108.826 108.800 -0.053 0.000 3.651 39 G HA2 0.247 4.207 3.960 0.000 0.000 0.279 39 G HA3 0.247 4.207 3.960 0.000 0.000 0.279 39 G C 0.994 175.915 174.900 0.036 0.000 1.024 39 G CA 0.852 45.948 45.100 -0.006 0.000 0.813 39 G HN 0.503 nan 8.290 nan 0.000 0.518 40 R N 0.508 121.033 120.500 0.041 0.000 2.403 40 R HA -0.291 4.049 4.340 0.000 0.000 0.152 40 R C 0.825 177.251 176.300 0.209 0.000 0.891 40 R CA 2.513 58.673 56.100 0.100 0.000 1.875 40 R CB -2.070 28.270 30.300 0.066 0.000 0.955 40 R HN 0.652 nan 8.270 nan 0.000 0.659 41 S N -0.226 115.594 115.700 0.199 0.000 2.549 41 S HA 0.778 5.248 4.470 0.000 0.000 0.297 41 S C -0.079 174.791 174.600 0.450 0.000 1.115 41 S CA -0.794 57.579 58.200 0.288 0.000 1.059 41 S CB 1.590 64.875 63.200 0.142 0.000 1.046 41 S HN 0.185 nan 8.310 nan 0.000 0.506 42 F N 0.877 120.846 119.950 0.031 0.000 2.410 42 F HA 0.736 5.263 4.527 0.000 0.000 0.324 42 F C 0.246 176.079 175.800 0.055 0.000 1.093 42 F CA -1.121 56.923 58.000 0.074 0.000 1.028 42 F CB 0.535 39.584 39.000 0.083 0.000 1.309 42 F HN 0.685 nan 8.300 nan 0.000 0.499 43 Q N -1.481 118.475 119.800 0.260 0.000 2.646 43 Q HA 0.298 4.638 4.340 0.000 0.000 0.260 43 Q C -1.011 174.878 176.000 -0.184 0.000 0.975 43 Q CA -1.036 54.790 55.803 0.039 0.000 0.936 43 Q CB 0.862 29.621 28.738 0.036 0.000 1.591 43 Q HN 0.530 nan 8.270 nan 0.000 0.412 44 R N 0.467 120.794 120.500 -0.288 0.000 4.825 44 R HA 0.146 4.486 4.340 0.000 0.000 0.189 44 R C -0.376 175.717 176.300 -0.345 0.000 2.283 44 R CA 0.687 56.503 56.100 -0.473 0.000 1.847 44 R CB -1.123 29.050 30.300 -0.212 0.000 1.229 44 R HN 0.721 nan 8.270 nan 0.000 0.742 45 T N -3.779 110.538 114.554 -0.394 0.000 2.840 45 T HA 0.705 5.055 4.350 0.000 0.000 0.317 45 T C -0.065 174.444 174.700 -0.318 0.000 1.401 45 T CA -0.133 61.795 62.100 -0.287 0.000 1.028 45 T CB 2.541 71.331 68.868 -0.130 0.000 1.317 45 T HN 0.383 nan 8.240 nan 0.000 0.495 46 G N 0.363 109.045 108.800 -0.197 0.000 2.339 46 G HA2 0.412 4.372 3.960 0.000 0.000 0.275 46 G HA3 0.412 4.372 3.960 0.000 0.000 0.275 46 G C -0.118 174.764 174.900 -0.030 0.000 1.323 46 G CA 0.115 45.189 45.100 -0.043 0.000 0.927 46 G HN 1.494 nan 8.290 nan 0.000 0.486 47 T N -0.269 114.323 114.554 0.063 0.000 2.788 47 T HA 0.184 4.534 4.350 0.000 0.000 0.333 47 T C 1.531 176.228 174.700 -0.006 0.000 1.090 47 T CA 0.408 62.524 62.100 0.027 0.000 1.094 47 T CB 0.237 69.130 68.868 0.041 0.000 0.999 47 T HN 0.957 nan 8.240 nan 0.000 0.549 48 L N 2.239 123.444 121.223 -0.029 0.000 2.610 48 L HA 0.170 4.511 4.340 0.000 0.000 0.232 48 L C 2.202 179.039 176.870 -0.056 0.000 1.149 48 L CA 1.451 56.257 54.840 -0.057 0.000 0.872 48 L CB -1.463 40.556 42.059 -0.066 0.000 0.992 48 L HN 0.921 nan 8.230 nan 0.000 0.447 49 A N -1.174 121.637 122.820 -0.015 0.000 1.956 49 A HA -0.128 4.192 4.320 0.000 0.000 0.212 49 A C 1.841 179.467 177.584 0.070 0.000 1.188 49 A CA 0.229 52.257 52.037 -0.014 0.000 0.675 49 A CB -0.392 18.592 19.000 -0.026 0.000 0.845 49 A HN 0.381 nan 8.150 nan 0.000 0.455 50 F N 0.764 120.670 119.950 -0.074 0.000 2.335 50 F HA 0.169 4.696 4.527 0.001 0.000 0.296 50 F C 1.805 177.608 175.800 0.005 0.000 1.091 50 F CA 1.251 59.222 58.000 -0.047 0.000 1.399 50 F CB -0.159 38.793 39.000 -0.079 0.000 1.067 50 F HN 0.295 nan 8.300 nan 0.000 0.520 51 E N -0.014 120.110 120.200 -0.127 0.000 2.285 51 E HA -0.144 4.206 4.350 0.000 0.000 0.194 51 E C 2.130 178.683 176.600 -0.078 0.000 0.997 51 E CA 0.211 56.490 56.400 -0.202 0.000 0.845 51 E CB 0.088 29.684 29.700 -0.173 0.000 0.782 51 E HN 0.261 nan 8.360 nan 0.000 0.491 52 R N -0.301 120.151 120.500 -0.080 0.000 2.119 52 R HA -0.025 4.315 4.340 0.000 0.000 0.222 52 R C 2.128 178.364 176.300 -0.105 0.000 1.088 52 R CA 0.584 56.586 56.100 -0.163 0.000 0.984 52 R CB 0.105 30.279 30.300 -0.211 0.000 0.884 52 R HN -0.025 nan 8.270 nan 0.000 0.447 53 V N -0.615 119.306 119.914 0.011 0.000 2.331 53 V HA -0.163 3.958 4.120 0.000 0.000 0.242 53 V C 1.662 177.886 176.094 0.218 0.000 1.034 53 V CA 1.431 63.779 62.300 0.079 0.000 1.027 53 V CB -0.564 31.329 31.823 0.117 0.000 0.667 53 V HN 0.330 nan 8.190 nan 0.000 0.457 54 Y N 1.493 121.886 120.300 0.155 0.000 2.403 54 Y HA -0.235 4.315 4.550 0.000 0.000 0.291 54 Y C 2.375 178.358 175.900 0.138 0.000 1.143 54 Y CA 2.018 60.216 58.100 0.164 0.000 1.257 54 Y CB -0.351 38.147 38.460 0.064 0.000 0.984 54 Y HN 0.266 nan 8.280 nan 0.000 0.550 55 T N 0.205 114.830 114.554 0.118 0.000 2.668 55 T HA -0.095 4.255 4.350 0.000 0.000 0.258 55 T C 2.199 177.003 174.700 0.174 0.000 1.051 55 T CA 1.448 63.623 62.100 0.125 0.000 1.155 55 T CB -0.906 68.067 68.868 0.176 0.000 0.864 55 T HN 0.413 nan 8.240 nan 0.000 0.413 56 A N 2.517 125.488 122.820 0.251 0.000 1.948 56 A HA -0.237 4.083 4.320 0.000 0.000 0.220 56 A C 2.247 179.938 177.584 0.179 0.000 1.177 56 A CA 1.988 54.144 52.037 0.199 0.000 0.636 56 A CB -0.903 18.152 19.000 0.091 0.000 0.815 56 A HN 0.518 nan 8.150 nan 0.000 0.449 57 N N -0.367 118.471 118.700 0.229 0.000 2.062 57 N HA -0.184 4.557 4.740 0.000 0.000 0.191 57 N C 1.569 177.141 175.510 0.103 0.000 1.042 57 N CA 1.750 54.905 53.050 0.174 0.000 0.845 57 N CB -0.342 38.240 38.487 0.159 0.000 1.024 57 N HN 0.450 nan 8.380 nan 0.000 0.424 58 Q N 0.534 120.294 119.800 -0.068 0.000 2.425 58 Q HA 0.095 4.436 4.340 0.000 0.000 0.213 58 Q C -0.010 176.075 176.000 0.142 0.000 0.950 58 Q CA 0.513 56.281 55.803 -0.058 0.000 0.979 58 Q CB -0.314 28.225 28.738 -0.332 0.000 0.997 58 Q HN 0.302 nan 8.270 nan 0.000 0.509 59 N N -2.479 116.348 118.700 0.210 0.000 2.360 59 N HA 0.078 4.818 4.740 0.000 0.000 0.211 59 N C 0.236 175.980 175.510 0.390 0.000 1.147 59 N CA 0.386 53.609 53.050 0.288 0.000 0.866 59 N CB 0.234 38.884 38.487 0.271 0.000 1.206 59 N HN 0.282 nan 8.380 nan 0.000 0.478 60 C N -0.383 119.187 119.300 0.450 0.000 2.674 60 C HA 0.294 4.755 4.460 0.000 0.000 0.276 60 C C 2.301 177.497 174.990 0.344 0.000 1.300 60 C CA -0.155 59.239 59.018 0.625 0.000 1.732 60 C CB -0.380 27.783 27.740 0.706 0.000 2.076 60 C HN 0.095 nan 8.230 nan 0.000 0.548 61 V N 2.032 122.105 119.914 0.265 0.000 3.217 61 V HA -0.083 4.037 4.120 0.000 0.000 0.264 61 V C 1.479 177.699 176.094 0.210 0.000 1.135 61 V CA 1.832 64.264 62.300 0.220 0.000 1.142 61 V CB -0.589 31.335 31.823 0.168 0.000 0.754 61 V HN 0.527 nan 8.190 nan 0.000 0.484 62 D N 0.578 121.096 120.400 0.196 0.000 2.305 62 D HA 0.095 4.735 4.640 0.000 0.000 0.206 62 D C 2.039 178.414 176.300 0.125 0.000 0.974 62 D CA 1.159 55.246 54.000 0.146 0.000 0.871 62 D CB 0.117 40.982 40.800 0.109 0.000 0.947 62 D HN 0.451 nan 8.370 nan 0.000 0.516 63 A N -0.080 122.838 122.820 0.164 0.000 2.044 63 A HA -0.070 4.250 4.320 0.000 0.000 0.213 63 A C 1.880 179.608 177.584 0.241 0.000 1.169 63 A CA 0.106 52.225 52.037 0.138 0.000 0.724 63 A CB -0.530 18.453 19.000 -0.029 0.000 0.840 63 A HN 0.090 nan 8.150 nan 0.000 0.463 64 Y N 1.983 122.343 120.300 0.100 0.000 2.040 64 Y HA -0.188 4.362 4.550 0.000 0.000 0.275 64 Y C -0.493 175.440 175.900 0.055 0.000 1.171 64 Y CA 2.231 60.392 58.100 0.102 0.000 1.123 64 Y CB -1.554 36.946 38.460 0.067 0.000 0.963 64 Y HN 0.281 nan 8.280 nan 0.000 0.493 65 P HA -0.155 nan 4.420 nan 0.000 0.212 65 P C 1.451 178.732 177.300 -0.031 0.000 1.178 65 P CA 3.036 66.090 63.100 -0.076 0.000 0.915 65 P CB -0.569 31.114 31.700 -0.028 0.000 0.788 66 T N -2.204 112.379 114.554 0.049 0.000 3.077 66 T HA -0.129 4.221 4.350 0.000 0.000 0.269 66 T C 1.407 176.172 174.700 0.109 0.000 1.146 66 T CA 0.764 62.906 62.100 0.069 0.000 1.091 66 T CB -0.839 68.081 68.868 0.087 0.000 0.892 66 T HN 0.071 nan 8.240 nan 0.000 0.533 67 F N 1.392 121.292 119.950 -0.083 0.000 2.315 67 F HA 0.353 4.880 4.527 0.000 0.000 0.284 67 F C 1.556 177.257 175.800 -0.165 0.000 1.049 67 F CA -0.262 57.610 58.000 -0.214 0.000 1.323 67 F CB -0.773 37.877 39.000 -0.583 0.000 1.113 67 F HN -0.056 nan 8.300 nan 0.000 0.544 68 L N 1.319 122.187 121.223 -0.593 0.000 2.129 68 L HA -0.118 4.223 4.340 0.000 0.000 0.212 68 L C 2.657 179.386 176.870 -0.235 0.000 1.087 68 L CA 1.704 56.206 54.840 -0.563 0.000 0.757 68 L CB -1.755 40.067 42.059 -0.396 0.000 0.896 68 L HN 0.331 nan 8.230 nan 0.000 0.434 69 A N -0.230 122.483 122.820 -0.178 0.000 1.836 69 A HA -0.245 4.075 4.320 0.000 0.000 0.215 69 A C 2.299 179.842 177.584 -0.067 0.000 1.214 69 A CA 2.997 54.978 52.037 -0.093 0.000 0.636 69 A CB -1.406 17.566 19.000 -0.046 0.000 0.847 69 A HN 0.343 nan 8.150 nan 0.000 0.451 70 V N -1.420 118.460 119.914 -0.058 0.000 2.546 70 V HA -0.220 3.900 4.120 0.000 0.000 0.254 70 V C 2.180 178.187 176.094 -0.146 0.000 1.076 70 V CA 2.065 64.327 62.300 -0.064 0.000 1.087 70 V CB -1.048 30.799 31.823 0.039 0.000 0.674 70 V HN 0.535 nan 8.190 nan 0.000 0.470 71 L N -1.435 119.634 121.223 -0.256 0.000 2.083 71 L HA -0.112 4.229 4.340 0.000 0.000 0.209 71 L C 2.274 178.912 176.870 -0.386 0.000 1.083 71 L CA 2.560 57.156 54.840 -0.406 0.000 0.752 71 L CB -0.226 41.373 42.059 -0.767 0.000 0.899 71 L HN 0.524 nan 8.230 nan 0.000 0.433 72 W N -0.479 120.658 121.300 -0.272 0.000 2.644 72 W HA -0.007 4.653 4.660 0.000 0.000 0.279 72 W C 2.991 179.399 176.519 -0.184 0.000 1.164 72 W CA 0.912 58.132 57.345 -0.207 0.000 1.457 72 W CB -0.858 28.480 29.460 -0.203 0.000 1.087 72 W HN 0.198 nan 8.180 nan 0.000 0.573 73 S N 0.791 116.515 115.700 0.040 0.000 2.387 73 S HA -0.217 4.253 4.470 0.000 0.000 0.230 73 S C 1.841 176.377 174.600 -0.108 0.000 1.035 73 S CA 1.489 59.651 58.200 -0.062 0.000 1.014 73 S CB -1.004 62.126 63.200 -0.115 0.000 0.836 73 S HN 0.138 nan 8.310 nan 0.000 0.466 74 A N 0.733 123.470 122.820 -0.139 0.000 2.251 74 A HA 0.551 4.872 4.320 0.000 0.000 0.209 74 A C 2.003 179.495 177.584 -0.153 0.000 1.187 74 A CA 0.643 52.576 52.037 -0.173 0.000 0.823 74 A CB -0.800 18.047 19.000 -0.255 0.000 0.846 74 A HN 0.630 nan 8.150 nan 0.000 0.486 75 G N -0.951 107.763 108.800 -0.143 0.000 2.608 75 G HA2 0.248 4.208 3.960 0.000 0.000 0.210 75 G HA3 0.248 4.208 3.960 0.000 0.000 0.210 75 G C 1.135 175.987 174.900 -0.079 0.000 1.139 75 G CA 0.406 45.412 45.100 -0.157 0.000 0.812 75 G HN 0.271 nan 8.290 nan 0.000 0.529 76 L N 0.339 121.542 121.223 -0.034 0.000 2.265 76 L HA 0.331 4.671 4.340 0.000 0.000 0.195 76 L C 2.146 178.987 176.870 -0.047 0.000 1.083 76 L CA 0.461 55.290 54.840 -0.019 0.000 0.798 76 L CB -1.533 40.530 42.059 0.007 0.000 0.989 76 L HN 0.031 nan 8.230 nan 0.000 0.472 77 L N -0.393 120.788 121.223 -0.070 0.000 2.721 77 L HA -0.035 4.305 4.340 0.000 0.000 0.241 77 L C 0.438 177.270 176.870 -0.064 0.000 1.168 77 L CA 0.369 55.156 54.840 -0.088 0.000 0.866 77 L CB -1.253 40.732 42.059 -0.123 0.000 0.996 77 L HN 0.469 nan 8.230 nan 0.000 0.451 78 C N -0.699 118.570 119.300 -0.051 0.000 3.232 78 C HA 0.288 4.748 4.460 0.000 0.000 0.452 78 C C 0.006 174.979 174.990 -0.028 0.000 0.920 78 C CA -0.861 58.140 59.018 -0.029 0.000 1.154 78 C CB -0.010 27.716 27.740 -0.024 0.000 1.597 78 C HN 0.574 nan 8.230 nan 0.000 0.649 79 S N 4.195 119.890 115.700 -0.008 0.000 4.657 79 S HA -0.238 4.233 4.470 0.000 0.000 0.552 79 S C 0.711 175.295 174.600 -0.027 0.000 0.907 79 S CA 1.377 59.574 58.200 -0.004 0.000 1.210 79 S CB 0.059 63.273 63.200 0.023 0.000 2.295 79 S HN 1.213 nan 8.310 nan 0.000 0.323 80 Q N 2.111 121.888 119.800 -0.039 0.000 2.488 80 Q HA -0.043 4.297 4.340 0.000 0.000 0.211 80 Q C 1.704 177.669 176.000 -0.059 0.000 0.967 80 Q CA 1.313 57.071 55.803 -0.075 0.000 0.926 80 Q CB 0.018 28.713 28.738 -0.071 0.000 0.992 80 Q HN 0.928 nan 8.270 nan 0.000 0.506 81 V N 0.318 120.224 119.914 -0.013 0.000 2.403 81 V HA 0.024 4.144 4.120 0.000 0.000 0.239 81 V C -1.209 174.931 176.094 0.077 0.000 1.041 81 V CA 0.648 62.959 62.300 0.019 0.000 1.051 81 V CB -0.715 31.118 31.823 0.017 0.000 0.704 81 V HN 0.198 nan 8.190 nan 0.000 0.472 82 P HA -0.040 nan 4.420 nan 0.000 0.216 82 P C 1.832 179.271 177.300 0.233 0.000 1.153 82 P CA 2.286 65.519 63.100 0.223 0.000 0.848 82 P CB -0.356 31.503 31.700 0.266 0.000 0.787 83 A N 0.475 123.330 122.820 0.058 0.000 1.892 83 A HA -0.189 4.131 4.320 0.000 0.000 0.218 83 A C 2.402 179.938 177.584 -0.080 0.000 1.188 83 A CA 2.582 54.566 52.037 -0.087 0.000 0.631 83 A CB -1.703 17.194 19.000 -0.172 0.000 0.822 83 A HN 0.222 nan 8.150 nan 0.000 0.447 84 A N -1.790 120.985 122.820 -0.075 0.000 1.969 84 A HA 0.047 4.368 4.320 0.000 0.000 0.218 84 A C 2.033 179.612 177.584 -0.009 0.000 1.169 84 A CA 1.511 53.490 52.037 -0.097 0.000 0.635 84 A CB -0.587 18.352 19.000 -0.103 0.000 0.810 84 A HN 0.690 nan 8.150 nan 0.000 0.445 85 F N 0.737 120.672 119.950 -0.024 0.000 2.074 85 F HA 0.101 4.628 4.527 0.000 0.000 0.293 85 F C 2.547 178.355 175.800 0.014 0.000 1.116 85 F CA 1.178 59.169 58.000 -0.016 0.000 1.212 85 F CB -0.528 38.472 39.000 0.000 0.000 0.998 85 F HN 0.236 nan 8.300 nan 0.000 0.471 86 A N 0.601 123.557 122.820 0.227 0.000 1.927 86 A HA -0.210 4.110 4.320 0.000 0.000 0.220 86 A C 2.419 180.025 177.584 0.036 0.000 1.185 86 A CA 2.043 54.222 52.037 0.237 0.000 0.639 86 A CB -1.966 17.360 19.000 0.543 0.000 0.820 86 A HN 0.570 nan 8.150 nan 0.000 0.451 87 G N -0.924 107.906 108.800 0.049 0.000 2.448 87 G HA2 -0.107 3.853 3.960 0.000 0.000 0.219 87 G HA3 -0.107 3.853 3.960 0.000 0.000 0.219 87 G C 1.417 176.342 174.900 0.041 0.000 1.127 87 G CA 0.859 46.072 45.100 0.188 0.000 0.766 87 G HN 0.428 nan 8.290 nan 0.000 0.552 88 L N -0.032 121.047 121.223 -0.239 0.000 2.131 88 L HA 0.068 4.408 4.340 0.000 0.000 0.206 88 L C 2.577 179.062 176.870 -0.643 0.000 1.087 88 L CA 1.219 55.817 54.840 -0.404 0.000 0.767 88 L CB -0.431 41.287 42.059 -0.568 0.000 0.917 88 L HN 0.137 nan 8.230 nan 0.000 0.441 89 M N -0.902 118.247 119.600 -0.751 0.000 2.117 89 M HA -0.242 4.238 4.480 0.000 0.000 0.262 89 M C 2.255 178.423 176.300 -0.220 0.000 1.065 89 M CA 1.406 56.326 55.300 -0.634 0.000 1.114 89 M CB -1.799 30.569 32.600 -0.386 0.000 1.361 89 M HN 0.253 nan 8.290 nan 0.000 0.408 90 Y N 1.109 121.234 120.300 -0.291 0.000 2.241 90 Y HA -0.226 4.324 4.550 0.000 0.000 0.286 90 Y C 1.878 177.631 175.900 -0.245 0.000 1.166 90 Y CA 1.436 59.323 58.100 -0.355 0.000 1.203 90 Y CB -0.322 37.676 38.460 -0.770 0.000 0.977 90 Y HN 0.076 nan 8.280 nan 0.000 0.529 91 L N -1.237 120.063 121.223 0.129 0.000 2.395 91 L HA -0.106 4.235 4.340 0.000 0.000 0.218 91 L C 1.793 178.882 176.870 0.365 0.000 1.130 91 L CA 1.089 56.062 54.840 0.221 0.000 0.826 91 L CB -1.122 41.053 42.059 0.193 0.000 0.941 91 L HN 0.159 nan 8.230 nan 0.000 0.451 92 F N -0.992 118.951 119.950 -0.012 0.000 2.179 92 F HA -0.009 4.518 4.527 0.000 0.000 0.292 92 F C 2.362 178.180 175.800 0.030 0.000 1.089 92 F CA 0.727 58.730 58.000 0.005 0.000 1.295 92 F CB -1.158 37.830 39.000 -0.020 0.000 1.041 92 F HN -0.145 nan 8.300 nan 0.000 0.487 93 V N 0.221 120.250 119.914 0.192 0.000 2.407 93 V HA -0.233 3.887 4.120 0.000 0.000 0.248 93 V C 2.510 178.749 176.094 0.241 0.000 1.055 93 V CA 1.512 63.887 62.300 0.125 0.000 1.049 93 V CB -0.824 30.991 31.823 -0.014 0.000 0.662 93 V HN 0.223 nan 8.190 nan 0.000 0.455 94 R N -0.238 120.395 120.500 0.221 0.000 2.081 94 R HA -0.162 4.178 4.340 0.000 0.000 0.235 94 R C 2.462 179.057 176.300 0.491 0.000 1.131 94 R CA 1.457 57.848 56.100 0.484 0.000 0.960 94 R CB -0.409 30.102 30.300 0.353 0.000 0.856 94 R HN 0.450 nan 8.270 nan 0.000 0.436 95 Q N 1.066 121.082 119.800 0.360 0.000 2.046 95 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 95 Q C 1.724 177.839 176.000 0.193 0.000 0.975 95 Q CA 1.680 57.654 55.803 0.285 0.000 0.836 95 Q CB -0.044 28.772 28.738 0.131 0.000 0.896 95 Q HN 0.002 nan 8.270 nan 0.000 0.428 96 K N -0.822 119.674 120.400 0.160 0.000 2.283 96 K HA -0.105 4.215 4.320 0.000 0.000 0.202 96 K C 1.718 178.404 176.600 0.142 0.000 1.048 96 K CA 0.761 57.117 56.287 0.115 0.000 0.948 96 K CB -0.351 32.209 32.500 0.101 0.000 0.742 96 K HN 0.247 nan 8.250 nan 0.000 0.458 97 Y N -0.564 119.758 120.300 0.036 0.000 2.262 97 Y HA 0.022 4.572 4.550 0.000 0.000 0.295 97 Y C 1.587 177.450 175.900 -0.062 0.000 1.121 97 Y CA 0.401 58.450 58.100 -0.086 0.000 1.144 97 Y CB -0.581 37.719 38.460 -0.266 0.000 1.043 97 Y HN 0.061 nan 8.280 nan 0.000 0.528 98 F N -0.157 119.495 119.950 -0.497 0.000 2.699 98 F HA 0.045 4.572 4.527 0.000 0.000 0.298 98 F C 1.398 177.007 175.800 -0.318 0.000 1.154 98 F CA 0.648 58.268 58.000 -0.633 0.000 1.457 98 F CB -0.196 38.267 39.000 -0.896 0.000 1.106 98 F HN -0.051 nan 8.300 nan 0.000 0.585 99 V N -0.076 119.714 119.914 -0.207 0.000 2.341 99 V HA -0.003 4.118 4.120 0.000 0.000 0.240 99 V C 2.637 178.630 176.094 -0.169 0.000 1.035 99 V CA 1.770 63.961 62.300 -0.182 0.000 1.033 99 V CB -0.952 30.856 31.823 -0.024 0.000 0.678 99 V HN 0.395 nan 8.190 nan 0.000 0.464 100 G N -1.902 106.859 108.800 -0.064 0.000 2.470 100 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 100 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 100 G C 1.200 176.113 174.900 0.022 0.000 1.121 100 G CA 0.457 45.553 45.100 -0.006 0.000 0.766 100 G HN 0.529 nan 8.290 nan 0.000 0.553 101 Y N 0.414 120.570 120.300 -0.240 0.000 2.547 101 Y HA 0.383 4.933 4.550 0.000 0.000 0.325 101 Y C 1.480 177.189 175.900 -0.318 0.000 1.165 101 Y CA -0.647 57.302 58.100 -0.251 0.000 1.300 101 Y CB 0.264 38.517 38.460 -0.346 0.000 1.126 101 Y HN 0.133 nan 8.280 nan 0.000 0.513 102 L N -2.569 118.489 121.223 -0.276 0.000 2.658 102 L HA 0.317 4.657 4.340 0.000 0.000 0.222 102 L C 1.879 178.624 176.870 -0.209 0.000 1.033 102 L CA 1.341 55.989 54.840 -0.320 0.000 0.949 102 L CB -0.612 41.156 42.059 -0.485 0.000 1.698 102 L HN 0.205 nan 8.230 nan 0.000 0.498 103 G N 1.448 110.152 108.800 -0.161 0.000 2.485 103 G HA2 -0.244 3.716 3.960 0.000 0.000 0.221 103 G HA3 -0.244 3.716 3.960 0.000 0.000 0.221 103 G C 0.400 175.239 174.900 -0.102 0.000 1.115 103 G CA 0.981 46.018 45.100 -0.105 0.000 0.751 103 G HN 0.794 nan 8.290 nan 0.000 0.567 104 E N -1.468 118.659 120.200 -0.123 0.000 7.199 104 E HA -0.235 4.115 4.350 0.000 0.000 0.263 104 E C 0.195 176.745 176.600 -0.083 0.000 1.009 104 E CA 0.237 56.561 56.400 -0.127 0.000 1.473 104 E CB -1.181 28.431 29.700 -0.147 0.000 0.927 104 E HN 0.375 nan 8.360 nan 0.000 0.276 105 R N 2.953 123.412 120.500 -0.068 0.000 2.535 105 R HA 0.002 4.342 4.340 0.000 0.000 0.233 105 R C 0.714 176.985 176.300 -0.049 0.000 1.202 105 R CA 1.060 57.135 56.100 -0.042 0.000 1.205 105 R CB -0.309 29.979 30.300 -0.019 0.000 1.153 105 R HN 0.814 nan 8.270 nan 0.000 0.512 106 T N -1.137 113.376 114.554 -0.068 0.000 12.481 106 T HA -0.275 4.075 4.350 0.000 0.000 0.418 106 T C 0.068 174.725 174.700 -0.071 0.000 1.450 106 T CA 1.756 63.816 62.100 -0.066 0.000 2.393 106 T CB -0.495 68.345 68.868 -0.047 0.000 2.837 106 T HN 0.379 nan 8.240 nan 0.000 0.792 107 Q N 1.335 121.102 119.800 -0.054 0.000 2.295 107 Q HA 0.550 4.890 4.340 0.000 0.000 0.259 107 Q C -1.217 174.771 176.000 -0.020 0.000 0.966 107 Q CA -0.127 55.650 55.803 -0.044 0.000 0.763 107 Q CB 2.088 30.809 28.738 -0.029 0.000 1.283 107 Q HN 0.701 nan 8.270 nan 0.000 0.445 108 S N 0.543 116.237 115.700 -0.010 0.000 2.556 108 S HA 0.652 5.122 4.470 0.000 0.000 0.271 108 S C -0.475 174.215 174.600 0.150 0.000 1.135 108 S CA -0.607 57.630 58.200 0.061 0.000 0.858 108 S CB 2.108 65.357 63.200 0.083 0.000 1.114 108 S HN 0.257 nan 8.310 nan 0.000 0.468 109 T N 2.904 117.555 114.554 0.161 0.000 3.504 109 T HA 0.434 4.784 4.350 0.000 0.000 0.286 109 T C -1.936 172.828 174.700 0.107 0.000 1.530 109 T CA -0.692 61.515 62.100 0.178 0.000 1.652 109 T CB 0.742 69.669 68.868 0.098 0.000 0.895 109 T HN 0.619 nan 8.240 nan 0.000 0.674 110 P HA 0.222 nan 4.420 nan 0.000 0.245 110 P C 1.042 178.169 177.300 -0.288 0.000 1.199 110 P CA -0.098 62.948 63.100 -0.091 0.000 0.807 110 P CB 0.051 31.728 31.700 -0.037 0.000 1.002 111 G N 1.192 109.784 108.800 -0.347 0.000 2.281 111 G HA2 -0.096 3.864 3.960 0.000 0.000 0.236 111 G HA3 -0.096 3.864 3.960 0.000 0.000 0.236 111 G C -0.587 174.272 174.900 -0.068 0.000 1.053 111 G CA 0.469 45.359 45.100 -0.350 0.000 0.874 111 G HN 0.184 nan 8.290 nan 0.000 0.450 112 Y N -0.574 119.599 120.300 -0.211 0.000 2.523 112 Y HA -0.160 4.390 4.550 0.001 0.000 0.023 112 Y C 0.727 176.476 175.900 -0.252 0.000 1.717 112 Y CA 0.787 58.810 58.100 -0.128 0.000 1.407 112 Y CB -0.604 37.840 38.460 -0.027 0.000 2.054 112 Y HN 1.349 nan 8.280 nan 0.000 0.257 113 I N 2.054 122.505 120.570 -0.199 0.000 8.587 113 I HA -0.316 3.854 4.170 0.000 0.000 0.126 113 I C -0.192 175.795 176.117 -0.217 0.000 1.857 113 I CA 0.928 62.183 61.300 -0.074 0.000 2.041 113 I CB -0.722 37.255 38.000 -0.037 0.000 3.855 113 I HN 0.491 nan 8.210 nan 0.000 0.170 114 F N 3.626 123.359 119.950 -0.361 0.000 3.022 114 F HA 0.633 5.161 4.527 0.000 0.000 0.193 114 F C 1.780 177.419 175.800 -0.269 0.000 1.462 114 F CA -0.099 57.652 58.000 -0.414 0.000 0.914 114 F CB -0.824 37.921 39.000 -0.425 0.000 2.028 114 F HN 0.412 nan 8.300 nan 0.000 0.451 115 G N 1.041 109.833 108.800 -0.014 0.000 2.800 115 G HA2 -0.056 3.904 3.960 0.000 0.000 0.268 115 G HA3 -0.056 3.904 3.960 0.000 0.000 0.268 115 G C 1.054 175.945 174.900 -0.015 0.000 0.707 115 G CA 0.105 45.163 45.100 -0.069 0.000 2.070 115 G HN 0.466 nan 8.290 nan 0.000 0.579 116 K N 0.431 120.838 120.400 0.010 0.000 2.173 116 K HA -0.240 4.080 4.320 0.000 0.000 0.207 116 K C 2.745 179.383 176.600 0.062 0.000 1.046 116 K CA 1.734 58.041 56.287 0.034 0.000 0.929 116 K CB -0.007 32.503 32.500 0.016 0.000 0.720 116 K HN 0.652 nan 8.250 nan 0.000 0.453 117 R N 0.368 120.905 120.500 0.063 0.000 2.073 117 R HA -0.108 4.232 4.340 0.000 0.000 0.234 117 R C 2.224 178.633 176.300 0.183 0.000 1.134 117 R CA 1.469 57.630 56.100 0.101 0.000 0.952 117 R CB -0.809 29.535 30.300 0.074 0.000 0.850 117 R HN 0.116 nan 8.270 nan 0.000 0.433 118 I N 2.590 123.264 120.570 0.173 0.000 2.039 118 I HA -0.298 3.873 4.170 0.000 0.000 0.233 118 I C 2.818 179.098 176.117 0.272 0.000 1.040 118 I CA 1.773 63.230 61.300 0.263 0.000 1.308 118 I CB -0.666 37.455 38.000 0.200 0.000 1.035 118 I HN 0.265 nan 8.210 nan 0.000 0.392 119 I N 0.647 121.362 120.570 0.242 0.000 2.248 119 I HA -0.282 3.889 4.170 0.000 0.000 0.248 119 I C 2.466 178.706 176.117 0.205 0.000 1.107 119 I CA 1.776 63.216 61.300 0.233 0.000 1.373 119 I CB -1.508 36.637 38.000 0.242 0.000 1.055 119 I HN 0.327 nan 8.210 nan 0.000 0.418 120 L N 1.277 122.608 121.223 0.179 0.000 1.989 120 L HA -0.246 4.094 4.340 0.000 0.000 0.211 120 L C 2.742 179.776 176.870 0.274 0.000 1.071 120 L CA 2.538 57.474 54.840 0.159 0.000 0.749 120 L CB -1.142 40.983 42.059 0.110 0.000 0.890 120 L HN 0.341 nan 8.230 nan 0.000 0.431 121 F N 0.870 120.908 119.950 0.147 0.000 2.069 121 F HA -0.257 4.270 4.527 0.000 0.000 0.298 121 F C 2.237 178.134 175.800 0.163 0.000 1.113 121 F CA 1.548 59.634 58.000 0.143 0.000 1.214 121 F CB -1.027 38.041 39.000 0.112 0.000 0.978 121 F HN 0.079 nan 8.300 nan 0.000 0.474 122 L N 0.025 120.946 121.223 -0.502 0.000 2.043 122 L HA -0.236 4.104 4.340 0.000 0.000 0.212 122 L C 2.421 179.165 176.870 -0.210 0.000 1.075 122 L CA 1.833 56.323 54.840 -0.582 0.000 0.752 122 L CB -1.842 40.069 42.059 -0.246 0.000 0.891 122 L HN 0.383 nan 8.230 nan 0.000 0.432 123 F N -0.993 118.886 119.950 -0.118 0.000 2.269 123 F HA -0.216 4.312 4.527 0.001 0.000 0.301 123 F C 1.933 177.724 175.800 -0.016 0.000 1.082 123 F CA 1.091 59.067 58.000 -0.041 0.000 1.360 123 F CB 0.024 39.031 39.000 0.011 0.000 1.041 123 F HN 0.010 nan 8.300 nan 0.000 0.512 124 L N -0.365 120.994 121.223 0.226 0.000 2.418 124 L HA -0.027 4.313 4.340 0.000 0.000 0.218 124 L C 2.142 179.064 176.870 0.086 0.000 1.125 124 L CA 1.085 56.052 54.840 0.212 0.000 0.835 124 L CB -1.197 41.047 42.059 0.309 0.000 0.953 124 L HN 0.284 nan 8.230 nan 0.000 0.454 125 M N -1.060 118.524 119.600 -0.027 0.000 2.193 125 M HA -0.113 4.368 4.480 0.000 0.000 0.265 125 M C 2.284 178.537 176.300 -0.079 0.000 1.071 125 M CA 1.280 56.560 55.300 -0.033 0.000 1.140 125 M CB -0.089 32.423 32.600 -0.147 0.000 1.369 125 M HN 0.247 nan 8.290 nan 0.000 0.423 126 S N -0.099 115.494 115.700 -0.178 0.000 2.368 126 S HA -0.113 4.357 4.470 0.000 0.000 0.224 126 S C 1.807 176.271 174.600 -0.227 0.000 1.029 126 S CA 1.136 59.201 58.200 -0.226 0.000 0.988 126 S CB -0.968 62.039 63.200 -0.321 0.000 0.838 126 S HN 0.367 nan 8.310 nan 0.000 0.462 127 V N 1.716 121.452 119.914 -0.296 0.000 2.759 127 V HA -0.018 4.103 4.120 0.000 0.000 0.256 127 V C 2.312 178.463 176.094 0.096 0.000 1.080 127 V CA 1.248 63.442 62.300 -0.177 0.000 1.101 127 V CB -0.945 30.766 31.823 -0.187 0.000 0.698 127 V HN 0.543 nan 8.190 nan 0.000 0.477 128 A N 0.237 123.127 122.820 0.118 0.000 1.824 128 A HA 0.070 4.390 4.320 0.000 0.000 0.215 128 A C 2.414 180.118 177.584 0.201 0.000 1.244 128 A CA 1.468 53.676 52.037 0.285 0.000 0.604 128 A CB -1.673 17.433 19.000 0.177 0.000 0.900 128 A HN 0.553 nan 8.150 nan 0.000 0.455 129 G N -0.210 108.608 108.800 0.030 0.000 2.505 129 G HA2 -0.252 3.709 3.960 0.000 0.000 0.220 129 G HA3 -0.252 3.709 3.960 0.000 0.000 0.220 129 G C 1.470 176.319 174.900 -0.085 0.000 1.145 129 G CA 1.115 46.181 45.100 -0.057 0.000 0.761 129 G HN 0.395 nan 8.290 nan 0.000 0.571 130 I N 0.594 121.119 120.570 -0.074 0.000 2.185 130 I HA -0.218 3.952 4.170 0.000 0.000 0.246 130 I C 2.566 178.617 176.117 -0.110 0.000 1.088 130 I CA 2.040 63.253 61.300 -0.146 0.000 1.347 130 I CB -0.458 37.459 38.000 -0.139 0.000 1.041 130 I HN 0.418 nan 8.210 nan 0.000 0.415 131 F N 1.828 121.753 119.950 -0.042 0.000 2.220 131 F HA -0.071 4.457 4.527 0.001 0.000 0.290 131 F C 2.281 178.168 175.800 0.144 0.000 1.080 131 F CA 1.260 59.302 58.000 0.071 0.000 1.318 131 F CB -1.386 37.678 39.000 0.107 0.000 1.063 131 F HN 0.063 nan 8.300 nan 0.000 0.498 132 N N 0.396 118.270 118.700 -1.376 0.000 2.247 132 N HA -0.342 4.398 4.740 0.000 0.000 0.189 132 N C 1.970 177.286 175.510 -0.323 0.000 1.009 132 N CA 1.942 54.366 53.050 -1.043 0.000 0.872 132 N CB -0.860 37.239 38.487 -0.645 0.000 0.980 132 N HN 0.655 nan 8.380 nan 0.000 0.436 133 Y N 0.318 120.450 120.300 -0.280 0.000 2.200 133 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 133 Y C 1.839 177.781 175.900 0.071 0.000 1.137 133 Y CA 1.233 59.261 58.100 -0.120 0.000 1.163 133 Y CB -0.706 37.636 38.460 -0.197 0.000 0.988 133 Y HN -0.083 nan 8.280 nan 0.000 0.518 134 Y N 0.923 121.194 120.300 -0.049 0.000 2.384 134 Y HA -0.218 4.332 4.550 0.000 0.000 0.289 134 Y C 2.199 178.083 175.900 -0.027 0.000 1.152 134 Y CA 0.981 59.037 58.100 -0.073 0.000 1.258 134 Y CB -0.557 37.943 38.460 0.067 0.000 0.979 134 Y HN 0.260 nan 8.280 nan 0.000 0.549 135 L N -1.320 120.021 121.223 0.198 0.000 2.049 135 L HA -0.134 4.207 4.340 0.000 0.000 0.203 135 L C 2.165 179.162 176.870 0.212 0.000 1.074 135 L CA 1.048 56.120 54.840 0.387 0.000 0.749 135 L CB -0.959 41.273 42.059 0.288 0.000 0.907 135 L HN 0.053 nan 8.230 nan 0.000 0.439 136 I N 0.122 120.713 120.570 0.034 0.000 2.399 136 I HA -0.327 3.844 4.170 0.000 0.000 0.254 136 I C 2.480 178.561 176.117 -0.060 0.000 1.146 136 I CA 1.594 62.885 61.300 -0.014 0.000 1.412 136 I CB -0.366 37.610 38.000 -0.040 0.000 1.076 136 I HN 0.219 nan 8.210 nan 0.000 0.432 137 F N 0.311 120.095 119.950 -0.276 0.000 2.270 137 F HA -0.051 4.476 4.527 0.000 0.000 0.295 137 F C 1.999 177.742 175.800 -0.095 0.000 1.087 137 F CA 1.015 58.864 58.000 -0.251 0.000 1.365 137 F CB -0.401 38.346 39.000 -0.422 0.000 1.056 137 F HN -0.120 nan 8.300 nan 0.000 0.506 138 F N 0.791 120.160 119.950 -0.969 0.000 2.094 138 F HA 0.169 4.696 4.527 0.000 0.000 0.291 138 F C 0.272 175.367 175.800 -1.176 0.000 1.109 138 F CA 0.609 57.750 58.000 -1.433 0.000 1.221 138 F CB -0.633 37.397 39.000 -1.617 0.000 1.014 138 F HN -0.083 nan 8.300 nan 0.000 0.473 139 F N -0.420 119.478 119.950 -0.086 0.000 2.902 139 F HA 0.650 5.177 4.527 0.000 0.000 0.368 139 F C 0.074 175.833 175.800 -0.070 0.000 1.202 139 F CA -0.670 57.263 58.000 -0.111 0.000 1.109 139 F CB 0.958 39.905 39.000 -0.088 0.000 1.418 139 F HN 0.072 nan 8.300 nan 0.000 0.527 140 G N 0.000 108.845 108.800 0.074 0.000 5.446 140 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 140 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 140 G CA 0.000 45.127 45.100 0.045 0.000 0.502 140 G HN 0.000 nan 8.290 nan 0.000 0.925