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 1l88_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTMRTGTWDA YK 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 0.000 175.774 176.300 -0.877 0.000 1.140 1 M CA 0.000 54.771 55.300 -0.882 0.000 0.988 1 M CB 0.000 31.663 32.600 -1.561 0.000 1.302 2 N N 2.422 120.727 118.700 -0.660 0.000 2.647 2 N HA 0.535 5.275 4.740 -0.000 0.000 0.266 2 N C 0.020 175.401 175.510 -0.215 0.000 1.373 2 N CA -0.785 52.099 53.050 -0.276 0.000 0.807 2 N CB 0.518 38.982 38.487 -0.039 0.000 1.513 2 N HN 0.643 nan 8.380 nan 0.000 0.505 3 I N -0.178 120.387 120.570 -0.008 0.000 2.151 3 I HA -0.125 4.045 4.170 -0.000 0.000 0.243 3 I C 1.177 177.176 176.117 -0.197 0.000 1.080 3 I CA 1.535 62.784 61.300 -0.086 0.000 1.339 3 I CB -0.540 37.387 38.000 -0.122 0.000 1.039 3 I HN 0.616 nan 8.210 nan 0.000 0.409 4 F N 1.075 120.949 119.950 -0.127 0.000 2.075 4 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 4 F C 2.546 178.376 175.800 0.050 0.000 1.113 4 F CA 2.072 60.026 58.000 -0.077 0.000 1.218 4 F CB -0.997 37.932 39.000 -0.119 0.000 0.984 4 F HN 0.124 nan 8.300 nan 0.000 0.472 5 E N -0.256 120.020 120.200 0.127 0.000 2.160 5 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 5 E C 2.189 178.740 176.600 -0.082 0.000 0.991 5 E CA 1.296 57.699 56.400 0.005 0.000 0.810 5 E CB -0.311 29.317 29.700 -0.120 0.000 0.742 5 E HN 0.447 nan 8.360 nan 0.000 0.466 6 M N 0.518 119.995 119.600 -0.205 0.000 2.099 6 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 6 M C 2.082 178.323 176.300 -0.097 0.000 1.067 6 M CA 1.422 56.524 55.300 -0.330 0.000 1.124 6 M CB 0.069 32.439 32.600 -0.383 0.000 1.353 6 M HN 0.130 nan 8.290 nan 0.000 0.410 7 L N -0.313 120.878 121.223 -0.053 0.000 2.141 7 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 7 L C 2.553 179.396 176.870 -0.045 0.000 1.094 7 L CA 1.002 55.809 54.840 -0.055 0.000 0.763 7 L CB -0.545 41.399 42.059 -0.191 0.000 0.908 7 L HN 0.314 nan 8.230 nan 0.000 0.437 8 R N 0.675 121.186 120.500 0.019 0.000 2.152 8 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 8 R C 1.942 178.228 176.300 -0.023 0.000 1.117 8 R CA 1.483 57.538 56.100 -0.075 0.000 0.981 8 R CB -0.370 29.937 30.300 0.012 0.000 0.870 8 R HN 0.314 nan 8.270 nan 0.000 0.451 9 I N -0.026 120.570 120.570 0.044 0.000 2.333 9 I HA -0.151 4.019 4.170 -0.000 0.000 0.246 9 I C 1.306 177.485 176.117 0.104 0.000 1.106 9 I CA 1.128 62.484 61.300 0.094 0.000 1.411 9 I CB -0.169 37.952 38.000 0.202 0.000 1.082 9 I HN 0.151 nan 8.210 nan 0.000 0.420 10 D N 0.479 120.964 120.400 0.141 0.000 2.149 10 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 10 D C 2.034 178.387 176.300 0.089 0.000 0.972 10 D CA 1.069 55.153 54.000 0.140 0.000 0.835 10 D CB 0.048 40.970 40.800 0.203 0.000 0.966 10 D HN 0.305 nan 8.370 nan 0.000 0.476 11 E N -0.130 120.098 120.200 0.046 0.000 2.389 11 E HA 0.244 4.594 4.350 -0.000 0.000 0.199 11 E C 1.336 177.943 176.600 0.013 0.000 0.978 11 E CA 0.485 56.924 56.400 0.064 0.000 0.912 11 E CB 0.890 30.636 29.700 0.076 0.000 0.907 11 E HN 0.177 nan 8.360 nan 0.000 0.494 12 G N 1.675 110.452 108.800 -0.038 0.000 2.741 12 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.222 12 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.222 12 G C -1.010 173.836 174.900 -0.090 0.000 1.364 12 G CA -0.169 44.890 45.100 -0.068 0.000 0.866 12 G HN 0.176 nan 8.290 nan 0.000 0.555 13 L N -0.073 121.095 121.223 -0.091 0.000 2.439 13 L HA 0.870 5.210 4.340 -0.000 0.000 0.270 13 L C -0.191 176.638 176.870 -0.068 0.000 0.972 13 L CA -0.707 54.092 54.840 -0.068 0.000 0.836 13 L CB 1.691 43.715 42.059 -0.058 0.000 1.255 13 L HN 0.784 nan 8.230 nan 0.000 0.404 14 R N 5.831 126.318 120.500 -0.022 0.000 2.532 14 R HA 0.453 4.792 4.340 -0.000 0.000 0.297 14 R C -0.105 176.250 176.300 0.092 0.000 0.984 14 R CA -0.658 55.434 56.100 -0.014 0.000 0.884 14 R CB 1.903 32.104 30.300 -0.164 0.000 1.182 14 R HN 0.763 nan 8.270 nan 0.000 0.442 15 L N 1.217 122.478 121.223 0.063 0.000 2.591 15 L HA 0.159 4.499 4.340 -0.000 0.000 0.228 15 L C 0.535 177.462 176.870 0.094 0.000 1.133 15 L CA 0.514 55.398 54.840 0.073 0.000 0.880 15 L CB -0.206 41.879 42.059 0.043 0.000 1.033 15 L HN 0.313 nan 8.230 nan 0.000 0.450 16 K N 0.747 121.224 120.400 0.129 0.000 2.316 16 K HA 0.453 4.772 4.320 -0.000 0.000 0.251 16 K C -0.287 176.447 176.600 0.224 0.000 0.934 16 K CA -0.599 55.770 56.287 0.136 0.000 0.802 16 K CB 1.602 34.161 32.500 0.098 0.000 1.171 16 K HN -0.124 nan 8.250 nan 0.000 0.426 17 I N 5.173 125.844 120.570 0.168 0.000 2.845 17 I HA -0.012 4.158 4.170 -0.000 0.000 0.296 17 I C -0.122 176.160 176.117 0.275 0.000 1.216 17 I CA 0.500 61.904 61.300 0.173 0.000 1.438 17 I CB -0.220 37.833 38.000 0.088 0.000 1.342 17 I HN 0.682 nan 8.210 nan 0.000 0.577 18 Y N 4.150 124.557 120.300 0.177 0.000 2.689 18 Y HA 0.630 5.180 4.550 -0.000 0.000 0.333 18 Y C -1.300 174.674 175.900 0.123 0.000 1.190 18 Y CA -1.596 56.586 58.100 0.137 0.000 1.063 18 Y CB 0.980 39.485 38.460 0.075 0.000 1.294 18 Y HN 0.263 nan 8.280 nan 0.000 0.466 19 K N 1.957 122.420 120.400 0.106 0.000 2.182 19 K HA 0.253 4.573 4.320 -0.000 0.000 0.262 19 K C -1.028 175.608 176.600 0.060 0.000 0.957 19 K CA -0.841 55.383 56.287 -0.104 0.000 0.842 19 K CB 1.436 33.838 32.500 -0.163 0.000 1.099 19 K HN 0.851 nan 8.250 nan 0.000 0.438 20 D N 0.699 121.057 120.400 -0.071 0.000 2.398 20 D HA 0.006 4.646 4.640 -0.000 0.000 0.264 20 D C 0.721 177.028 176.300 0.013 0.000 1.263 20 D CA -0.189 53.852 54.000 0.070 0.000 1.037 20 D CB 0.131 40.963 40.800 0.053 0.000 1.101 20 D HN 0.340 nan 8.370 nan 0.000 0.551 21 T N -0.651 113.924 114.554 0.035 0.000 2.833 21 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 21 T C 1.146 175.792 174.700 -0.090 0.000 1.054 21 T CA 1.153 63.249 62.100 -0.007 0.000 1.135 21 T CB -0.119 68.765 68.868 0.027 0.000 0.869 21 T HN 0.419 nan 8.240 nan 0.000 0.466 22 E N 0.063 120.161 120.200 -0.170 0.000 2.478 22 E HA 0.186 4.536 4.350 -0.000 0.000 0.194 22 E C 1.626 177.856 176.600 -0.617 0.000 1.045 22 E CA 0.450 56.635 56.400 -0.360 0.000 0.868 22 E CB 0.201 29.658 29.700 -0.404 0.000 0.885 22 E HN 0.589 nan 8.360 nan 0.000 0.505 23 G N 1.031 109.540 108.800 -0.484 0.000 2.144 23 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 23 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 23 G C -0.269 174.307 174.900 -0.539 0.000 0.988 23 G CA -0.124 44.703 45.100 -0.456 0.000 0.659 23 G HN 0.134 nan 8.290 nan 0.000 0.522 24 Y N -0.382 119.797 120.300 -0.201 0.000 2.320 24 Y HA 0.629 5.179 4.550 -0.000 0.000 0.324 24 Y C 0.732 176.454 175.900 -0.296 0.000 1.190 24 Y CA -1.757 56.199 58.100 -0.239 0.000 1.215 24 Y CB 0.439 38.824 38.460 -0.125 0.000 1.221 24 Y HN 0.139 nan 8.280 nan 0.000 0.486 25 Y N 1.532 121.871 120.300 0.066 0.000 2.605 25 Y HA 0.206 4.755 4.550 -0.000 0.000 0.336 25 Y C 0.542 176.347 175.900 -0.158 0.000 1.111 25 Y CA 0.063 58.121 58.100 -0.070 0.000 1.422 25 Y CB -0.114 38.331 38.460 -0.025 0.000 1.193 25 Y HN 0.537 nan 8.280 nan 0.000 0.526 26 T N 4.690 119.116 114.554 -0.213 0.000 2.901 26 T HA 0.738 5.088 4.350 -0.000 0.000 0.293 26 T C -1.037 173.462 174.700 -0.336 0.000 1.084 26 T CA -0.741 61.142 62.100 -0.361 0.000 1.008 26 T CB 2.161 70.637 68.868 -0.652 0.000 1.170 26 T HN 0.495 nan 8.240 nan 0.000 0.509 27 I N -0.726 119.823 120.570 -0.034 0.000 3.195 27 I HA 0.560 4.730 4.170 -0.000 0.000 0.313 27 I C 0.800 177.093 176.117 0.293 0.000 1.237 27 I CA 0.157 61.570 61.300 0.187 0.000 0.963 27 I CB 1.603 39.695 38.000 0.153 0.000 1.278 27 I HN 0.869 nan 8.210 nan 0.000 0.460 28 G N 4.068 113.026 108.800 0.264 0.000 2.629 28 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.313 28 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.313 28 G C 0.043 175.037 174.900 0.156 0.000 1.217 28 G CA 0.662 45.866 45.100 0.173 0.000 0.994 28 G HN 0.708 nan 8.290 nan 0.000 0.549 29 I N 2.519 123.138 120.570 0.083 0.000 2.448 29 I HA 0.492 4.662 4.170 -0.000 0.000 0.284 29 I C 1.361 177.592 176.117 0.190 0.000 1.135 29 I CA 0.775 62.039 61.300 -0.060 0.000 1.207 29 I CB 0.303 37.917 38.000 -0.644 0.000 1.548 29 I HN 1.674 nan 8.210 nan 0.000 0.543 30 G N 2.461 111.440 108.800 0.298 0.000 2.160 30 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.251 30 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.251 30 G C 0.192 175.240 174.900 0.246 0.000 1.008 30 G CA -0.037 45.280 45.100 0.362 0.000 0.724 30 G HN 0.712 nan 8.290 nan 0.000 0.514 31 H N -0.155 119.002 119.070 0.144 0.000 3.067 31 H HA 0.503 5.059 4.556 -0.000 0.000 0.265 31 H C 0.769 176.090 175.328 -0.012 0.000 1.234 31 H CA -0.730 55.348 56.048 0.050 0.000 1.452 31 H CB 0.203 30.016 29.762 0.084 0.000 1.527 31 H HN 0.390 nan 8.280 nan 0.000 0.486 32 L N 5.543 126.511 121.223 -0.424 0.000 2.513 32 L HA 0.013 4.353 4.340 -0.000 0.000 0.272 32 L C -0.069 176.579 176.870 -0.371 0.000 1.187 32 L CA 0.565 55.214 54.840 -0.319 0.000 0.895 32 L CB 0.200 42.108 42.059 -0.251 0.000 1.147 32 L HN 0.842 nan 8.230 nan 0.000 0.483 33 L N 3.148 124.282 121.223 -0.149 0.000 2.200 33 L HA 0.237 4.577 4.340 -0.000 0.000 0.200 33 L C 0.843 177.678 176.870 -0.057 0.000 1.072 33 L CA 0.817 55.619 54.840 -0.062 0.000 0.787 33 L CB -0.038 42.043 42.059 0.035 0.000 0.957 33 L HN 0.804 nan 8.230 nan 0.000 0.459 34 T N -1.750 112.789 114.554 -0.025 0.000 2.886 34 T HA 0.207 4.557 4.350 -0.000 0.000 0.330 34 T C -0.493 174.166 174.700 -0.070 0.000 1.488 34 T CA -0.663 61.413 62.100 -0.041 0.000 1.054 34 T CB 1.474 70.358 68.868 0.028 0.000 1.348 34 T HN 0.021 nan 8.240 nan 0.000 0.489 35 K N 1.265 121.539 120.400 -0.210 0.000 2.404 35 K HA 0.197 4.517 4.320 -0.000 0.000 0.194 35 K C 0.873 177.474 176.600 0.002 0.000 1.023 35 K CA -0.112 55.945 56.287 -0.384 0.000 1.094 35 K CB 0.402 32.482 32.500 -0.701 0.000 0.841 35 K HN 0.474 nan 8.250 nan 0.000 0.523 36 S N 1.995 117.733 115.700 0.063 0.000 2.565 36 S HA 0.148 4.617 4.470 -0.000 0.000 0.276 36 S C -1.879 172.861 174.600 0.233 0.000 1.326 36 S CA -1.366 56.903 58.200 0.115 0.000 1.045 36 S CB 0.889 64.130 63.200 0.069 0.000 0.918 36 S HN -0.104 nan 8.310 nan 0.000 0.505 37 P HA 0.069 nan 4.420 nan 0.000 0.239 37 P C 0.096 177.586 177.300 0.317 0.000 1.184 37 P CA 0.348 63.584 63.100 0.228 0.000 0.760 37 P CB -0.022 31.754 31.700 0.125 0.000 0.884 38 S N 0.210 116.039 115.700 0.214 0.000 2.452 38 S HA 0.197 4.667 4.470 -0.000 0.000 0.284 38 S C 0.957 175.507 174.600 -0.082 0.000 1.171 38 S CA -0.705 57.552 58.200 0.096 0.000 1.064 38 S CB 0.164 63.382 63.200 0.030 0.000 0.967 38 S HN -0.097 nan 8.310 nan 0.000 0.484 39 L N 5.779 126.883 121.223 -0.199 0.000 2.362 39 L HA 0.077 4.417 4.340 -0.000 0.000 0.219 39 L C 1.677 178.353 176.870 -0.324 0.000 1.134 39 L CA 1.622 56.130 54.840 -0.552 0.000 0.807 39 L CB -0.399 41.470 42.059 -0.316 0.000 0.927 39 L HN 0.668 nan 8.230 nan 0.000 0.447 40 N N -0.242 118.359 118.700 -0.165 0.000 2.290 40 N HA 0.019 4.759 4.740 -0.000 0.000 0.179 40 N C 1.814 177.264 175.510 -0.100 0.000 1.016 40 N CA 1.121 54.105 53.050 -0.109 0.000 0.871 40 N CB -0.095 38.358 38.487 -0.058 0.000 0.987 40 N HN 0.462 nan 8.380 nan 0.000 0.431 41 A N 1.212 123.981 122.820 -0.087 0.000 1.972 41 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 41 A C 2.330 179.864 177.584 -0.083 0.000 1.169 41 A CA 1.668 53.671 52.037 -0.058 0.000 0.635 41 A CB -0.473 18.515 19.000 -0.020 0.000 0.810 41 A HN 0.302 nan 8.150 nan 0.000 0.446 42 A N -0.174 122.542 122.820 -0.173 0.000 1.898 42 A HA -0.101 4.218 4.320 -0.000 0.000 0.216 42 A C 2.089 179.593 177.584 -0.133 0.000 1.181 42 A CA 1.695 53.617 52.037 -0.191 0.000 0.620 42 A CB -0.370 18.348 19.000 -0.470 0.000 0.819 42 A HN 0.499 nan 8.150 nan 0.000 0.442 43 K N -0.405 119.905 120.400 -0.150 0.000 2.147 43 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 43 K C 2.407 178.978 176.600 -0.048 0.000 1.049 43 K CA 1.244 57.479 56.287 -0.087 0.000 0.936 43 K CB -0.143 32.307 32.500 -0.082 0.000 0.722 43 K HN 0.445 nan 8.250 nan 0.000 0.446 44 S N 0.738 116.409 115.700 -0.049 0.000 2.355 44 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 44 S C 1.777 176.368 174.600 -0.016 0.000 1.031 44 S CA 1.109 59.292 58.200 -0.029 0.000 0.993 44 S CB -0.055 63.128 63.200 -0.028 0.000 0.859 44 S HN 0.192 nan 8.310 nan 0.000 0.453 45 E N 1.002 121.193 120.200 -0.015 0.000 2.058 45 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 45 E C 2.105 178.719 176.600 0.024 0.000 0.997 45 E CA 0.916 57.320 56.400 0.006 0.000 0.801 45 E CB -0.758 28.945 29.700 0.005 0.000 0.746 45 E HN 0.447 nan 8.360 nan 0.000 0.450 46 L N 1.952 123.185 121.223 0.017 0.000 2.012 46 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 46 L C 1.563 178.442 176.870 0.015 0.000 1.073 46 L CA 1.988 56.845 54.840 0.028 0.000 0.748 46 L CB -0.568 41.500 42.059 0.016 0.000 0.891 46 L HN -0.049 nan 8.230 nan 0.000 0.431 47 D N -0.588 119.814 120.400 0.003 0.000 2.144 47 D HA -0.210 4.429 4.640 -0.000 0.000 0.200 47 D C 2.135 178.436 176.300 0.002 0.000 0.978 47 D CA 1.357 55.357 54.000 0.000 0.000 0.833 47 D CB -0.036 40.761 40.800 -0.005 0.000 0.961 47 D HN 0.433 nan 8.370 nan 0.000 0.470 48 K N 0.842 121.245 120.400 0.005 0.000 2.057 48 K HA -0.055 4.264 4.320 -0.000 0.000 0.206 48 K C 1.982 178.588 176.600 0.010 0.000 1.050 48 K CA 1.298 57.589 56.287 0.007 0.000 0.935 48 K CB -0.037 32.468 32.500 0.008 0.000 0.715 48 K HN 0.000 nan 8.250 nan 0.000 0.439 49 A N 0.975 123.806 122.820 0.018 0.000 1.930 49 A HA -0.076 4.243 4.320 -0.000 0.000 0.217 49 A C 1.941 179.517 177.584 -0.013 0.000 1.175 49 A CA 1.203 53.246 52.037 0.010 0.000 0.627 49 A CB -0.329 18.687 19.000 0.027 0.000 0.815 49 A HN 0.338 nan 8.150 nan 0.000 0.443 50 I N -1.549 119.016 120.570 -0.009 0.000 3.228 50 I HA 0.111 4.281 4.170 -0.000 0.000 0.279 50 I C 1.804 177.918 176.117 -0.004 0.000 1.221 50 I CA 1.284 62.578 61.300 -0.010 0.000 1.458 50 I CB -1.286 36.712 38.000 -0.005 0.000 1.105 50 I HN 0.507 nan 8.210 nan 0.000 0.445 51 G N 2.874 111.673 108.800 -0.002 0.000 2.136 51 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.242 51 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.242 51 G C 0.404 175.304 174.900 -0.000 0.000 0.989 51 G CA 0.571 45.670 45.100 -0.001 0.000 0.682 51 G HN 0.593 nan 8.290 nan 0.000 0.522 52 R N -1.892 118.608 120.500 -0.000 0.000 2.733 52 R HA 0.486 4.826 4.340 -0.000 0.000 0.272 52 R C -1.127 175.173 176.300 -0.000 0.000 1.029 52 R CA -0.856 55.245 56.100 0.000 0.000 0.888 52 R CB 0.181 30.482 30.300 0.001 0.000 1.251 52 R HN 0.015 nan 8.270 nan 0.000 0.464 53 N N 0.594 119.293 118.700 -0.000 0.000 2.415 53 N HA 0.042 4.782 4.740 -0.000 0.000 0.250 53 N C 0.590 176.100 175.510 0.000 0.000 1.127 53 N CA 0.267 53.316 53.050 -0.002 0.000 0.945 53 N CB 1.244 39.730 38.487 -0.002 0.000 1.196 53 N HN 0.664 nan 8.380 nan 0.000 0.499 54 T N -0.119 114.435 114.554 0.000 0.000 3.051 54 T HA 0.037 4.387 4.350 -0.000 0.000 0.255 54 T C 0.901 175.603 174.700 0.003 0.000 1.085 54 T CA -0.061 62.042 62.100 0.004 0.000 1.109 54 T CB -0.050 68.823 68.868 0.008 0.000 0.921 54 T HN 0.474 nan 8.240 nan 0.000 0.488 55 N N 1.177 119.875 118.700 -0.003 0.000 2.735 55 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 55 N C 0.955 176.465 175.510 -0.001 0.000 1.083 55 N CA 1.399 54.446 53.050 -0.004 0.000 0.703 55 N CB -1.636 36.850 38.487 -0.001 0.000 1.005 55 N HN 1.157 nan 8.380 nan 0.000 0.550 56 G N -2.967 105.832 108.800 -0.002 0.000 2.162 56 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 56 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 56 G C -0.049 174.870 174.900 0.031 0.000 0.976 56 G CA 0.496 45.601 45.100 0.008 0.000 0.655 56 G HN 0.841 nan 8.290 nan 0.000 0.533 57 V N 1.579 121.509 119.914 0.028 0.000 2.789 57 V HA 0.812 4.931 4.120 -0.000 0.000 0.311 57 V C 0.417 176.531 176.094 0.032 0.000 1.073 57 V CA -0.366 61.955 62.300 0.036 0.000 0.921 57 V CB 1.992 33.833 31.823 0.030 0.000 1.009 57 V HN 0.749 nan 8.190 nan 0.000 0.426 58 I N 0.685 121.279 120.570 0.039 0.000 3.145 58 I HA 0.880 5.050 4.170 -0.000 0.000 0.313 58 I C 0.136 176.271 176.117 0.031 0.000 1.122 58 I CA -0.641 60.678 61.300 0.033 0.000 0.987 58 I CB 2.528 40.549 38.000 0.036 0.000 1.236 58 I HN 0.657 nan 8.210 nan 0.000 0.453 59 T N -1.060 113.510 114.554 0.026 0.000 2.881 59 T HA 0.318 4.668 4.350 -0.000 0.000 0.278 59 T C 0.792 175.509 174.700 0.029 0.000 0.982 59 T CA -0.416 61.699 62.100 0.024 0.000 0.989 59 T CB 1.796 70.675 68.868 0.018 0.000 1.058 59 T HN 0.912 nan 8.240 nan 0.000 0.529 60 K N 0.260 120.676 120.400 0.026 0.000 2.032 60 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 60 K C 1.568 178.191 176.600 0.039 0.000 1.048 60 K CA 2.104 58.409 56.287 0.030 0.000 0.927 60 K CB -0.449 32.064 32.500 0.022 0.000 0.712 60 K HN 0.634 nan 8.250 nan 0.000 0.441 61 D N 0.643 121.061 120.400 0.031 0.000 2.106 61 D HA -0.175 4.465 4.640 -0.000 0.000 0.191 61 D C 1.772 178.095 176.300 0.039 0.000 0.997 61 D CA 1.497 55.517 54.000 0.032 0.000 0.834 61 D CB -0.170 40.642 40.800 0.020 0.000 0.956 61 D HN 0.371 nan 8.370 nan 0.000 0.448 62 E N 0.170 120.389 120.200 0.032 0.000 2.085 62 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 62 E C 2.052 178.676 176.600 0.039 0.000 0.994 62 E CA 1.099 57.516 56.400 0.027 0.000 0.801 62 E CB -0.101 29.610 29.700 0.018 0.000 0.743 62 E HN 0.238 nan 8.360 nan 0.000 0.453 63 A N 1.081 123.934 122.820 0.054 0.000 1.969 63 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 63 A C 1.870 179.536 177.584 0.136 0.000 1.169 63 A CA 1.344 53.427 52.037 0.076 0.000 0.635 63 A CB -0.272 18.767 19.000 0.065 0.000 0.810 63 A HN 0.160 nan 8.150 nan 0.000 0.445 64 E N -0.708 119.575 120.200 0.139 0.000 2.112 64 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 64 E C 2.023 178.749 176.600 0.211 0.000 0.979 64 E CA 1.119 57.651 56.400 0.220 0.000 0.814 64 E CB -0.048 29.742 29.700 0.150 0.000 0.762 64 E HN 0.635 nan 8.360 nan 0.000 0.460 65 K N 1.005 121.476 120.400 0.119 0.000 2.057 65 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 65 K C 2.014 178.673 176.600 0.099 0.000 1.049 65 K CA 0.850 57.189 56.287 0.086 0.000 0.931 65 K CB 0.001 32.525 32.500 0.041 0.000 0.714 65 K HN 0.039 nan 8.250 nan 0.000 0.440 66 L N 0.054 121.322 121.223 0.074 0.000 2.083 66 L HA -0.166 4.173 4.340 -0.000 0.000 0.209 66 L C 2.363 179.367 176.870 0.223 0.000 1.083 66 L CA 0.906 55.753 54.840 0.012 0.000 0.752 66 L CB -0.516 41.419 42.059 -0.206 0.000 0.899 66 L HN 0.220 nan 8.230 nan 0.000 0.433 67 F N 1.508 121.542 119.950 0.139 0.000 2.102 67 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 67 F C 2.439 178.412 175.800 0.289 0.000 1.105 67 F CA 1.432 59.584 58.000 0.254 0.000 1.239 67 F CB -0.585 38.559 39.000 0.239 0.000 0.991 67 F HN 0.099 nan 8.300 nan 0.000 0.474 68 N N 0.604 119.455 118.700 0.253 0.000 2.104 68 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 68 N C 1.834 177.423 175.510 0.130 0.000 1.024 68 N CA 1.674 54.833 53.050 0.182 0.000 0.853 68 N CB -0.554 38.005 38.487 0.119 0.000 1.008 68 N HN 0.529 nan 8.380 nan 0.000 0.424 69 Q N 0.236 120.111 119.800 0.125 0.000 2.124 69 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 69 Q C 1.074 177.141 176.000 0.110 0.000 0.977 69 Q CA 1.072 56.931 55.803 0.094 0.000 0.850 69 Q CB -0.009 28.770 28.738 0.068 0.000 0.901 69 Q HN 0.349 nan 8.270 nan 0.000 0.429 70 D N -0.003 120.509 120.400 0.187 0.000 2.117 70 D HA -0.107 4.532 4.640 -0.000 0.000 0.198 70 D C 1.974 178.401 176.300 0.213 0.000 0.982 70 D CA 0.882 55.011 54.000 0.215 0.000 0.828 70 D CB -0.076 40.918 40.800 0.323 0.000 0.967 70 D HN 0.051 nan 8.370 nan 0.000 0.464 71 V N 0.998 120.986 119.914 0.125 0.000 2.379 71 V HA -0.206 3.913 4.120 -0.000 0.000 0.245 71 V C 2.110 178.183 176.094 -0.036 0.000 1.044 71 V CA 1.643 63.905 62.300 -0.065 0.000 1.036 71 V CB -0.422 31.027 31.823 -0.623 0.000 0.664 71 V HN 0.075 nan 8.190 nan 0.000 0.453 72 D N 0.630 121.032 120.400 0.002 0.000 2.092 72 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 72 D C 2.149 178.450 176.300 0.001 0.000 0.994 72 D CA 1.823 55.832 54.000 0.014 0.000 0.828 72 D CB -0.213 40.610 40.800 0.039 0.000 0.963 72 D HN 0.344 nan 8.370 nan 0.000 0.450 73 A N 0.433 123.261 122.820 0.014 0.000 1.908 73 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 73 A C 2.376 179.949 177.584 -0.019 0.000 1.181 73 A CA 2.548 54.583 52.037 -0.003 0.000 0.627 73 A CB -1.160 17.843 19.000 0.005 0.000 0.818 73 A HN 0.354 nan 8.150 nan 0.000 0.445 74 A N -0.522 122.301 122.820 0.005 0.000 1.865 74 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 74 A C 2.248 179.801 177.584 -0.052 0.000 1.191 74 A CA 1.947 53.986 52.037 0.004 0.000 0.623 74 A CB -1.130 17.932 19.000 0.104 0.000 0.826 74 A HN 0.451 nan 8.150 nan 0.000 0.444 75 V N -0.034 119.841 119.914 -0.065 0.000 2.287 75 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 75 V C 2.669 178.663 176.094 -0.166 0.000 1.053 75 V CA 2.422 64.640 62.300 -0.136 0.000 1.027 75 V CB -0.852 30.914 31.823 -0.095 0.000 0.646 75 V HN 0.520 nan 8.190 nan 0.000 0.447 76 R N -0.080 120.360 120.500 -0.100 0.000 2.092 76 R HA -0.073 4.266 4.340 -0.000 0.000 0.231 76 R C 2.480 178.724 176.300 -0.093 0.000 1.119 76 R CA 1.272 57.318 56.100 -0.089 0.000 0.970 76 R CB -0.771 29.498 30.300 -0.052 0.000 0.864 76 R HN 0.611 nan 8.270 nan 0.000 0.440 77 G N 1.185 109.934 108.800 -0.084 0.000 2.440 77 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 77 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 77 G C 1.421 176.261 174.900 -0.101 0.000 1.154 77 G CA 0.638 45.690 45.100 -0.079 0.000 0.767 77 G HN 0.167 nan 8.290 nan 0.000 0.552 78 I N 0.407 120.891 120.570 -0.143 0.000 2.179 78 I HA -0.141 4.029 4.170 -0.000 0.000 0.242 78 I C 2.599 178.604 176.117 -0.186 0.000 1.088 78 I CA 0.824 62.017 61.300 -0.178 0.000 1.357 78 I CB -0.135 37.683 38.000 -0.303 0.000 1.051 78 I HN 0.119 nan 8.210 nan 0.000 0.409 79 L N -0.228 120.862 121.223 -0.222 0.000 2.291 79 L HA -0.113 4.227 4.340 -0.000 0.000 0.214 79 L C 2.476 179.293 176.870 -0.088 0.000 1.120 79 L CA 0.897 55.636 54.840 -0.168 0.000 0.799 79 L CB -0.460 41.498 42.059 -0.169 0.000 0.925 79 L HN 0.170 nan 8.230 nan 0.000 0.446 80 R N -0.512 119.941 120.500 -0.078 0.000 2.254 80 R HA 0.049 4.388 4.340 -0.000 0.000 0.195 80 R C 0.747 177.022 176.300 -0.041 0.000 0.957 80 R CA -0.094 55.976 56.100 -0.050 0.000 1.024 80 R CB 0.143 30.414 30.300 -0.048 0.000 0.952 80 R HN 0.243 nan 8.270 nan 0.000 0.484 81 N N 0.563 119.235 118.700 -0.047 0.000 2.444 81 N HA 0.051 4.790 4.740 -0.000 0.000 0.271 81 N C 0.384 175.882 175.510 -0.020 0.000 1.069 81 N CA 0.106 53.135 53.050 -0.034 0.000 0.965 81 N CB 1.745 40.208 38.487 -0.041 0.000 1.092 81 N HN 0.045 nan 8.380 nan 0.000 0.476 82 A N 4.299 127.112 122.820 -0.011 0.000 2.019 82 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 82 A C 1.932 179.519 177.584 0.005 0.000 1.164 82 A CA 1.376 53.412 52.037 -0.002 0.000 0.644 82 A CB 0.030 19.030 19.000 -0.001 0.000 0.805 82 A HN 0.698 nan 8.150 nan 0.000 0.449 83 K N -0.573 119.829 120.400 0.004 0.000 2.128 83 K HA 0.250 4.570 4.320 -0.000 0.000 0.202 83 K C 1.708 178.320 176.600 0.020 0.000 1.050 83 K CA 0.709 57.004 56.287 0.013 0.000 0.966 83 K CB -0.169 32.339 32.500 0.012 0.000 0.759 83 K HN 0.449 nan 8.250 nan 0.000 0.454 84 L N 0.475 121.703 121.223 0.009 0.000 2.127 84 L HA 0.000 4.340 4.340 -0.000 0.000 0.203 84 L C 2.356 179.256 176.870 0.050 0.000 1.080 84 L CA 0.865 55.717 54.840 0.020 0.000 0.768 84 L CB -0.365 41.685 42.059 -0.014 0.000 0.924 84 L HN 0.109 nan 8.230 nan 0.000 0.444 85 K N 0.859 121.272 120.400 0.022 0.000 2.059 85 K HA -0.194 4.126 4.320 -0.000 0.000 0.212 85 K C -0.617 176.044 176.600 0.101 0.000 1.050 85 K CA 1.943 58.255 56.287 0.042 0.000 0.927 85 K CB -0.835 31.668 32.500 0.005 0.000 0.714 85 K HN 0.176 nan 8.250 nan 0.000 0.447 86 P HA -0.101 nan 4.420 nan 0.000 0.217 86 P C 1.396 178.747 177.300 0.085 0.000 1.151 86 P CA 0.913 64.054 63.100 0.069 0.000 0.828 86 P CB 0.030 31.756 31.700 0.043 0.000 0.788 87 V N -1.077 118.894 119.914 0.096 0.000 2.307 87 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 87 V C 2.444 178.614 176.094 0.127 0.000 1.045 87 V CA 1.669 64.029 62.300 0.101 0.000 1.024 87 V CB -1.503 30.377 31.823 0.096 0.000 0.651 87 V HN -0.014 nan 8.190 nan 0.000 0.449 88 Y N 1.543 121.856 120.300 0.022 0.000 2.114 88 Y HA -0.299 4.250 4.550 -0.002 0.000 0.282 88 Y C 2.431 178.345 175.900 0.023 0.000 1.165 88 Y CA 2.221 60.332 58.100 0.018 0.000 1.148 88 Y CB -0.336 38.127 38.460 0.006 0.000 0.972 88 Y HN 0.313 nan 8.280 nan 0.000 0.504 89 D N -0.782 119.739 120.400 0.202 0.000 2.149 89 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 89 D C 2.390 178.707 176.300 0.029 0.000 0.990 89 D CA 1.694 55.759 54.000 0.108 0.000 0.839 89 D CB -0.547 40.317 40.800 0.107 0.000 0.948 89 D HN 0.477 nan 8.370 nan 0.000 0.460 90 S N -0.646 115.077 115.700 0.037 0.000 2.522 90 S HA -0.002 4.468 4.470 -0.000 0.000 0.227 90 S C 1.000 175.617 174.600 0.030 0.000 0.986 90 S CA -0.058 58.162 58.200 0.034 0.000 0.929 90 S CB -0.147 63.080 63.200 0.045 0.000 0.769 90 S HN 0.100 nan 8.310 nan 0.000 0.529 91 L N 2.093 123.296 121.223 -0.034 0.000 2.416 91 L HA 0.438 4.778 4.340 -0.000 0.000 0.262 91 L C 0.349 177.150 176.870 -0.115 0.000 1.093 91 L CA -0.936 53.876 54.840 -0.047 0.000 0.801 91 L CB 0.756 42.741 42.059 -0.122 0.000 1.191 91 L HN 0.353 nan 8.230 nan 0.000 0.459 92 D N 0.024 120.355 120.400 -0.115 0.000 2.433 92 D HA 0.268 4.908 4.640 -0.000 0.000 0.255 92 D C 0.828 177.012 176.300 -0.192 0.000 1.226 92 D CA -0.101 53.817 54.000 -0.136 0.000 1.015 92 D CB 0.858 41.575 40.800 -0.138 0.000 1.091 92 D HN 0.526 nan 8.370 nan 0.000 0.527 93 A N -0.126 122.601 122.820 -0.154 0.000 1.933 93 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 93 A C 2.137 179.613 177.584 -0.181 0.000 1.175 93 A CA 1.288 53.245 52.037 -0.133 0.000 0.628 93 A CB -0.978 17.997 19.000 -0.040 0.000 0.814 93 A HN 0.409 nan 8.150 nan 0.000 0.444 94 V N 0.075 119.807 119.914 -0.304 0.000 2.270 94 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 94 V C 2.596 178.394 176.094 -0.492 0.000 1.043 94 V CA 2.153 64.102 62.300 -0.584 0.000 1.014 94 V CB -0.834 30.497 31.823 -0.820 0.000 0.645 94 V HN 0.536 nan 8.190 nan 0.000 0.447 95 R N -0.145 120.119 120.500 -0.394 0.000 2.105 95 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 95 R C 2.499 178.676 176.300 -0.205 0.000 1.135 95 R CA 1.500 57.419 56.100 -0.302 0.000 0.967 95 R CB -0.421 29.681 30.300 -0.329 0.000 0.861 95 R HN 0.476 nan 8.270 nan 0.000 0.442 96 R N 0.431 120.784 120.500 -0.246 0.000 2.091 96 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 96 R C 2.400 178.675 176.300 -0.041 0.000 1.136 96 R CA 1.483 57.429 56.100 -0.257 0.000 0.959 96 R CB -0.429 29.570 30.300 -0.501 0.000 0.856 96 R HN 0.237 nan 8.270 nan 0.000 0.437 97 A N 1.170 123.958 122.820 -0.053 0.000 1.908 97 A HA -0.154 4.165 4.320 -0.000 0.000 0.218 97 A C 2.370 179.973 177.584 0.032 0.000 1.181 97 A CA 1.768 53.831 52.037 0.044 0.000 0.627 97 A CB -0.656 18.448 19.000 0.174 0.000 0.818 97 A HN 0.423 nan 8.150 nan 0.000 0.445 98 A N -0.691 122.110 122.820 -0.031 0.000 1.902 98 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 98 A C 2.138 179.751 177.584 0.047 0.000 1.181 98 A CA 1.741 53.793 52.037 0.025 0.000 0.623 98 A CB -0.577 18.418 19.000 -0.008 0.000 0.818 98 A HN 0.644 nan 8.150 nan 0.000 0.443 99 L N -0.264 120.981 121.223 0.036 0.000 2.141 99 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 99 L C 2.161 179.064 176.870 0.054 0.000 1.094 99 L CA 1.412 56.278 54.840 0.042 0.000 0.763 99 L CB -0.316 41.802 42.059 0.099 0.000 0.908 99 L HN 0.428 nan 8.230 nan 0.000 0.437 100 I N -0.454 120.173 120.570 0.095 0.000 2.286 100 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 100 I C 2.353 178.512 176.117 0.071 0.000 1.115 100 I CA 1.169 62.517 61.300 0.080 0.000 1.392 100 I CB -0.571 37.472 38.000 0.072 0.000 1.065 100 I HN 0.419 nan 8.210 nan 0.000 0.418 101 N N 1.443 120.182 118.700 0.064 0.000 2.043 101 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 101 N C 1.983 177.566 175.510 0.121 0.000 1.037 101 N CA 1.814 54.919 53.050 0.092 0.000 0.851 101 N CB -0.120 38.442 38.487 0.125 0.000 1.027 101 N HN 0.262 nan 8.380 nan 0.000 0.422 102 M N 0.052 119.665 119.600 0.022 0.000 2.108 102 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 102 M C 2.244 178.458 176.300 -0.143 0.000 1.066 102 M CA 1.261 56.460 55.300 -0.168 0.000 1.107 102 M CB -0.225 32.149 32.600 -0.376 0.000 1.356 102 M HN -0.041 nan 8.290 nan 0.000 0.406 103 V N -0.338 119.535 119.914 -0.067 0.000 2.358 103 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 103 V C 2.091 178.200 176.094 0.025 0.000 1.047 103 V CA 1.809 64.075 62.300 -0.057 0.000 1.035 103 V CB -0.764 31.030 31.823 -0.049 0.000 0.658 103 V HN 0.383 nan 8.190 nan 0.000 0.452 104 F N 0.578 120.500 119.950 -0.046 0.000 2.161 104 F HA -0.254 4.272 4.527 -0.001 0.000 0.300 104 F C 2.544 178.351 175.800 0.011 0.000 1.089 104 F CA 2.386 60.385 58.000 -0.002 0.000 1.282 104 F CB -0.085 38.939 39.000 0.040 0.000 1.010 104 F HN 0.133 nan 8.300 nan 0.000 0.485 105 Q N -0.094 119.854 119.800 0.247 0.000 2.163 105 Q HA -0.108 4.232 4.340 -0.000 0.000 0.198 105 Q C 1.862 177.879 176.000 0.029 0.000 0.954 105 Q CA 1.508 57.419 55.803 0.180 0.000 0.851 105 Q CB 0.031 28.919 28.738 0.251 0.000 0.928 105 Q HN 0.623 nan 8.270 nan 0.000 0.459 106 M N -2.334 117.225 119.600 -0.067 0.000 2.347 106 M HA 0.388 4.868 4.480 -0.000 0.000 0.302 106 M C 0.286 176.519 176.300 -0.113 0.000 1.051 106 M CA 0.489 55.727 55.300 -0.103 0.000 0.988 106 M CB 1.364 33.861 32.600 -0.172 0.000 1.475 106 M HN 0.079 nan 8.290 nan 0.000 0.530 107 G N 2.259 110.990 108.800 -0.116 0.000 2.755 107 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.686 107 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.686 107 G C -0.021 174.810 174.900 -0.115 0.000 1.427 107 G CA 0.143 45.177 45.100 -0.110 0.000 0.873 107 G HN 0.661 nan 8.290 nan 0.000 0.580 108 E N -0.277 119.866 120.200 -0.095 0.000 2.077 108 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 108 E C 2.421 178.975 176.600 -0.076 0.000 0.989 108 E CA 2.078 58.426 56.400 -0.087 0.000 0.800 108 E CB -0.286 29.371 29.700 -0.070 0.000 0.746 108 E HN 0.632 nan 8.360 nan 0.000 0.452 109 T N 0.222 114.741 114.554 -0.059 0.000 2.684 109 T HA -0.127 4.222 4.350 -0.000 0.000 0.267 109 T C 1.720 176.404 174.700 -0.027 0.000 1.036 109 T CA 1.302 63.381 62.100 -0.035 0.000 1.148 109 T CB -0.741 68.112 68.868 -0.027 0.000 0.863 109 T HN 0.442 nan 8.240 nan 0.000 0.436 110 G N 1.314 110.084 108.800 -0.051 0.000 2.480 110 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 110 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 110 G C 1.711 176.543 174.900 -0.114 0.000 1.200 110 G CA 1.141 46.215 45.100 -0.043 0.000 0.782 110 G HN 0.444 nan 8.290 nan 0.000 0.554 111 V N 1.725 121.466 119.914 -0.288 0.000 2.343 111 V HA -0.118 4.002 4.120 -0.000 0.000 0.247 111 V C 3.319 179.317 176.094 -0.159 0.000 1.051 111 V CA 1.896 63.921 62.300 -0.457 0.000 1.036 111 V CB -0.981 30.601 31.823 -0.402 0.000 0.654 111 V HN 0.487 nan 8.190 nan 0.000 0.451 112 A N 0.658 123.437 122.820 -0.068 0.000 2.076 112 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 112 A C 2.282 179.907 177.584 0.068 0.000 1.160 112 A CA 1.684 53.722 52.037 0.001 0.000 0.653 112 A CB -0.906 18.089 19.000 -0.009 0.000 0.801 112 A HN 0.565 nan 8.150 nan 0.000 0.455 113 G N -1.853 107.020 108.800 0.122 0.000 2.572 113 G HA2 0.094 4.054 3.960 -0.000 0.000 0.216 113 G HA3 0.094 4.054 3.960 -0.000 0.000 0.216 113 G C 0.385 175.455 174.900 0.284 0.000 1.133 113 G CA 0.005 45.216 45.100 0.186 0.000 0.791 113 G HN 0.356 nan 8.290 nan 0.000 0.538 114 F N 2.618 122.560 119.950 -0.014 0.000 2.783 114 F HA 0.231 4.757 4.527 -0.002 0.000 0.338 114 F C 2.002 177.805 175.800 0.005 0.000 1.178 114 F CA -0.832 57.167 58.000 -0.001 0.000 1.343 114 F CB -0.925 38.066 39.000 -0.014 0.000 1.496 114 F HN -0.070 nan 8.300 nan 0.000 0.583 115 T N -0.222 114.412 114.554 0.132 0.000 2.592 115 T HA -0.304 4.045 4.350 -0.000 0.000 0.267 115 T C 2.025 176.762 174.700 0.061 0.000 1.060 115 T CA 2.084 64.230 62.100 0.077 0.000 1.167 115 T CB -0.100 68.793 68.868 0.043 0.000 0.863 115 T HN 0.351 nan 8.240 nan 0.000 0.431 116 N N 1.209 119.932 118.700 0.039 0.000 2.043 116 N HA -0.064 4.676 4.740 -0.000 0.000 0.193 116 N C 2.241 177.779 175.510 0.047 0.000 1.037 116 N CA 1.489 54.554 53.050 0.025 0.000 0.851 116 N CB -0.765 37.721 38.487 -0.002 0.000 1.027 116 N HN 0.355 nan 8.380 nan 0.000 0.422 117 S N 1.706 117.457 115.700 0.084 0.000 2.370 117 S HA -0.019 4.451 4.470 -0.000 0.000 0.226 117 S C 2.217 176.886 174.600 0.115 0.000 1.033 117 S CA 0.726 58.999 58.200 0.122 0.000 1.011 117 S CB -0.459 62.872 63.200 0.218 0.000 0.852 117 S HN 0.248 nan 8.310 nan 0.000 0.457 118 L N 0.998 122.292 121.223 0.119 0.000 2.127 118 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 118 L C 2.791 179.693 176.870 0.054 0.000 1.089 118 L CA 1.273 56.167 54.840 0.090 0.000 0.757 118 L CB -0.467 41.640 42.059 0.081 0.000 0.899 118 L HN 0.265 nan 8.230 nan 0.000 0.434 119 R N 0.315 120.837 120.500 0.038 0.000 2.073 119 R HA -0.114 4.226 4.340 -0.000 0.000 0.229 119 R C 2.325 178.614 176.300 -0.017 0.000 1.120 119 R CA 1.260 57.365 56.100 0.009 0.000 0.967 119 R CB -0.079 30.224 30.300 0.005 0.000 0.862 119 R HN 0.290 nan 8.270 nan 0.000 0.436 120 M N 0.361 119.955 119.600 -0.010 0.000 2.175 120 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 120 M C 2.172 178.416 176.300 -0.094 0.000 1.063 120 M CA 1.419 56.690 55.300 -0.050 0.000 1.119 120 M CB -0.123 32.466 32.600 -0.019 0.000 1.377 120 M HN 0.158 nan 8.290 nan 0.000 0.415 121 L N -0.329 120.893 121.223 -0.001 0.000 2.046 121 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 121 L C 2.651 179.482 176.870 -0.064 0.000 1.077 121 L CA 1.409 56.273 54.840 0.041 0.000 0.747 121 L CB -0.664 41.503 42.059 0.181 0.000 0.896 121 L HN 0.406 nan 8.230 nan 0.000 0.432 122 Q N -0.087 119.694 119.800 -0.031 0.000 2.170 122 Q HA -0.238 4.102 4.340 -0.000 0.000 0.203 122 Q C 1.967 177.900 176.000 -0.113 0.000 0.976 122 Q CA 1.389 57.170 55.803 -0.037 0.000 0.858 122 Q CB 0.113 28.849 28.738 -0.004 0.000 0.907 122 Q HN 0.557 nan 8.270 nan 0.000 0.433 123 Q N -0.115 119.588 119.800 -0.162 0.000 2.444 123 Q HA -0.005 4.335 4.340 -0.000 0.000 0.206 123 Q C -0.411 175.368 176.000 -0.368 0.000 0.948 123 Q CA 0.230 55.911 55.803 -0.203 0.000 0.946 123 Q CB 0.373 29.015 28.738 -0.159 0.000 1.027 123 Q HN 0.197 nan 8.270 nan 0.000 0.513 124 K N 0.296 120.317 120.400 -0.631 0.000 3.069 124 K HA -0.205 4.115 4.320 -0.000 0.000 0.267 124 K C -0.611 175.188 176.600 -1.336 0.000 1.082 124 K CA 0.585 56.031 56.287 -1.401 0.000 0.782 124 K CB -1.424 30.521 32.500 -0.926 0.000 1.230 124 K HN 0.274 nan 8.250 nan 0.000 0.488 125 R N 0.487 120.528 120.500 -0.765 0.000 3.235 125 R HA 0.089 4.429 4.340 -0.000 0.000 0.232 125 R C 0.798 176.948 176.300 -0.250 0.000 1.475 125 R CA -0.307 55.533 56.100 -0.434 0.000 1.405 125 R CB -0.224 29.943 30.300 -0.222 0.000 1.266 125 R HN 0.283 nan 8.270 nan 0.000 0.650 126 W N 0.792 122.093 121.300 0.002 0.000 2.317 126 W HA -0.222 4.439 4.660 0.001 0.000 0.318 126 W C 1.262 177.787 176.519 0.010 0.000 1.227 126 W CA 0.650 57.998 57.345 0.005 0.000 1.269 126 W CB -0.189 29.269 29.460 -0.002 0.000 1.155 126 W HN 0.366 nan 8.180 nan 0.000 0.484 127 D N 0.264 120.792 120.400 0.212 0.000 2.117 127 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 127 D C 1.881 178.229 176.300 0.079 0.000 0.987 127 D CA 1.866 55.939 54.000 0.123 0.000 0.829 127 D CB -0.585 40.264 40.800 0.082 0.000 0.961 127 D HN 0.365 nan 8.370 nan 0.000 0.460 128 E N 0.713 120.943 120.200 0.049 0.000 2.072 128 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 128 E C 2.137 178.763 176.600 0.044 0.000 0.985 128 E CA 0.995 57.410 56.400 0.025 0.000 0.801 128 E CB -0.165 29.531 29.700 -0.006 0.000 0.750 128 E HN 0.226 nan 8.360 nan 0.000 0.452 129 A N 1.944 124.808 122.820 0.075 0.000 1.902 129 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 129 A C 2.479 180.141 177.584 0.130 0.000 1.181 129 A CA 1.669 53.773 52.037 0.112 0.000 0.623 129 A CB -0.700 18.403 19.000 0.172 0.000 0.818 129 A HN 0.295 nan 8.150 nan 0.000 0.443 130 A N -0.513 122.387 122.820 0.133 0.000 1.883 130 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 130 A C 2.246 179.857 177.584 0.044 0.000 1.186 130 A CA 1.898 54.002 52.037 0.111 0.000 0.624 130 A CB -1.034 18.026 19.000 0.101 0.000 0.822 130 A HN 0.405 nan 8.150 nan 0.000 0.444 131 V N 1.254 121.181 119.914 0.020 0.000 2.287 131 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 131 V C 2.536 178.607 176.094 -0.039 0.000 1.053 131 V CA 2.228 64.512 62.300 -0.027 0.000 1.027 131 V CB -0.916 30.895 31.823 -0.019 0.000 0.646 131 V HN 0.781 nan 8.190 nan 0.000 0.447 132 N N 0.071 118.772 118.700 0.001 0.000 2.270 132 N HA -0.097 4.643 4.740 -0.000 0.000 0.181 132 N C 1.863 177.383 175.510 0.017 0.000 1.016 132 N CA 1.150 54.197 53.050 -0.005 0.000 0.870 132 N CB -0.030 38.465 38.487 0.012 0.000 0.979 132 N HN 0.446 nan 8.380 nan 0.000 0.431 133 L N 0.776 122.060 121.223 0.101 0.000 2.191 133 L HA -0.076 4.263 4.340 -0.000 0.000 0.212 133 L C 2.459 179.442 176.870 0.188 0.000 1.103 133 L CA 0.977 55.973 54.840 0.259 0.000 0.769 133 L CB -0.336 41.974 42.059 0.417 0.000 0.908 133 L HN 0.170 nan 8.230 nan 0.000 0.438 134 A N -0.448 122.305 122.820 -0.111 0.000 2.119 134 A HA -0.105 4.214 4.320 -0.000 0.000 0.217 134 A C 1.369 178.723 177.584 -0.383 0.000 1.153 134 A CA 0.752 52.428 52.037 -0.602 0.000 0.692 134 A CB -0.226 18.194 19.000 -0.968 0.000 0.799 134 A HN 0.256 nan 8.150 nan 0.000 0.458 135 K N 1.745 122.055 120.400 -0.149 0.000 2.751 135 K HA 0.230 4.549 4.320 -0.000 0.000 0.252 135 K C -0.638 175.942 176.600 -0.033 0.000 1.277 135 K CA 0.184 56.426 56.287 -0.075 0.000 1.226 135 K CB -0.122 32.331 32.500 -0.077 0.000 1.658 135 K HN 0.511 nan 8.250 nan 0.000 0.303 136 S N -1.307 114.435 115.700 0.071 0.000 2.570 136 S HA 0.287 4.757 4.470 -0.000 0.000 0.270 136 S C 0.536 175.274 174.600 0.229 0.000 1.149 136 S CA -1.171 57.101 58.200 0.120 0.000 0.837 136 S CB 2.037 65.377 63.200 0.235 0.000 1.124 136 S HN 0.454 nan 8.310 nan 0.000 0.465 137 R N -0.106 120.519 120.500 0.208 0.000 2.105 137 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 137 R C 1.854 178.330 176.300 0.293 0.000 1.135 137 R CA 2.067 58.291 56.100 0.208 0.000 0.967 137 R CB -0.479 29.929 30.300 0.179 0.000 0.861 137 R HN 0.797 nan 8.270 nan 0.000 0.442 138 W N 0.742 122.164 121.300 0.204 0.000 2.302 138 W HA -0.329 4.332 4.660 0.001 0.000 0.320 138 W C 1.865 178.502 176.519 0.196 0.000 1.241 138 W CA 2.011 59.489 57.345 0.222 0.000 1.264 138 W CB -1.082 28.584 29.460 0.343 0.000 1.154 138 W HN 0.215 nan 8.180 nan 0.000 0.483 139 Y N 1.474 121.772 120.300 -0.004 0.000 2.200 139 Y HA -0.208 4.342 4.550 -0.000 0.000 0.290 139 Y C 2.236 178.045 175.900 -0.151 0.000 1.137 139 Y CA 2.727 60.654 58.100 -0.289 0.000 1.163 139 Y CB -1.024 37.369 38.460 -0.113 0.000 0.988 139 Y HN 0.038 nan 8.280 nan 0.000 0.518 140 N N -0.645 118.099 118.700 0.074 0.000 2.244 140 N HA -0.172 4.568 4.740 -0.000 0.000 0.183 140 N C 1.675 177.136 175.510 -0.080 0.000 1.016 140 N CA 1.290 54.333 53.050 -0.012 0.000 0.866 140 N CB -0.051 38.489 38.487 0.089 0.000 0.980 140 N HN 0.348 nan 8.380 nan 0.000 0.430 141 Q N -0.460 119.320 119.800 -0.033 0.000 2.096 141 Q HA 0.030 4.370 4.340 -0.000 0.000 0.197 141 Q C 0.613 176.562 176.000 -0.084 0.000 0.964 141 Q CA 1.178 56.965 55.803 -0.026 0.000 0.838 141 Q CB -0.235 28.534 28.738 0.051 0.000 0.906 141 Q HN 0.437 nan 8.270 nan 0.000 0.444 142 T N -1.801 112.661 114.554 -0.153 0.000 3.466 142 T HA 0.294 4.644 4.350 -0.000 0.000 0.297 142 T C -2.282 172.202 174.700 -0.361 0.000 1.640 142 T CA -1.600 60.391 62.100 -0.181 0.000 1.631 142 T CB 1.222 70.046 68.868 -0.074 0.000 0.928 142 T HN -0.097 nan 8.240 nan 0.000 0.688 143 P HA -0.123 nan 4.420 nan 0.000 0.215 143 P C 1.244 178.273 177.300 -0.452 0.000 1.153 143 P CA 1.204 63.908 63.100 -0.660 0.000 0.853 143 P CB 0.194 31.544 31.700 -0.584 0.000 0.788 144 N N -0.395 118.140 118.700 -0.275 0.000 2.171 144 N HA -0.117 4.622 4.740 -0.000 0.000 0.184 144 N C 2.012 177.421 175.510 -0.170 0.000 1.021 144 N CA 0.868 53.802 53.050 -0.192 0.000 0.854 144 N CB -0.674 37.732 38.487 -0.135 0.000 0.994 144 N HN 0.227 nan 8.380 nan 0.000 0.426 145 R N 1.026 121.437 120.500 -0.147 0.000 2.073 145 R HA 0.045 4.385 4.340 -0.000 0.000 0.229 145 R C 2.005 178.249 176.300 -0.093 0.000 1.120 145 R CA 1.244 57.306 56.100 -0.064 0.000 0.967 145 R CB -0.218 30.102 30.300 0.032 0.000 0.862 145 R HN 0.113 nan 8.270 nan 0.000 0.436 146 A N 1.545 124.163 122.820 -0.338 0.000 1.908 146 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 146 A C 2.071 179.508 177.584 -0.245 0.000 1.181 146 A CA 1.773 53.419 52.037 -0.653 0.000 0.627 146 A CB -0.429 17.780 19.000 -1.318 0.000 0.818 146 A HN 0.381 nan 8.150 nan 0.000 0.445 147 K N -0.824 119.486 120.400 -0.149 0.000 2.103 147 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 147 K C 2.376 178.972 176.600 -0.006 0.000 1.048 147 K CA 1.464 57.748 56.287 -0.004 0.000 0.930 147 K CB -0.174 32.308 32.500 -0.030 0.000 0.716 147 K HN 0.402 nan 8.250 nan 0.000 0.444 148 R N 0.218 120.682 120.500 -0.059 0.000 2.073 148 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 148 R C 2.277 178.648 176.300 0.118 0.000 1.134 148 R CA 1.306 57.350 56.100 -0.094 0.000 0.952 148 R CB -0.382 29.718 30.300 -0.334 0.000 0.850 148 R HN 0.030 nan 8.270 nan 0.000 0.433 149 V N 1.294 121.341 119.914 0.222 0.000 2.358 149 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 149 V C 2.227 178.488 176.094 0.278 0.000 1.047 149 V CA 1.626 64.132 62.300 0.344 0.000 1.035 149 V CB -0.324 31.799 31.823 0.502 0.000 0.658 149 V HN 0.277 nan 8.190 nan 0.000 0.452 150 I N -0.248 120.472 120.570 0.251 0.000 2.394 150 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 150 I C 2.472 178.664 176.117 0.126 0.000 1.136 150 I CA 1.563 62.993 61.300 0.217 0.000 1.425 150 I CB -0.466 37.648 38.000 0.190 0.000 1.079 150 I HN 0.294 nan 8.210 nan 0.000 0.425 151 T N -0.133 114.478 114.554 0.095 0.000 2.857 151 T HA -0.130 4.219 4.350 -0.000 0.000 0.266 151 T C 1.906 176.619 174.700 0.021 0.000 1.048 151 T CA 1.838 63.968 62.100 0.051 0.000 1.139 151 T CB -0.213 68.677 68.868 0.036 0.000 0.874 151 T HN 0.348 nan 8.240 nan 0.000 0.455 152 T N 1.820 116.408 114.554 0.058 0.000 2.788 152 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 152 T C 1.935 176.546 174.700 -0.147 0.000 1.044 152 T CA 1.090 63.170 62.100 -0.033 0.000 1.139 152 T CB -0.285 68.618 68.868 0.058 0.000 0.867 152 T HN 0.139 nan 8.240 nan 0.000 0.454 153 M N 0.857 120.422 119.600 -0.059 0.000 2.132 153 M HA 0.100 4.579 4.480 -0.000 0.000 0.263 153 M C 2.191 178.388 176.300 -0.171 0.000 1.065 153 M CA 1.360 56.605 55.300 -0.091 0.000 1.122 153 M CB -0.319 32.327 32.600 0.077 0.000 1.365 153 M HN -0.016 nan 8.290 nan 0.000 0.411 154 R N -1.094 119.370 120.500 -0.060 0.000 2.075 154 R HA -0.125 4.214 4.340 -0.000 0.000 0.232 154 R C 1.928 178.108 176.300 -0.200 0.000 1.126 154 R CA 2.018 58.107 56.100 -0.019 0.000 0.963 154 R CB -0.328 30.002 30.300 0.051 0.000 0.858 154 R HN 0.599 nan 8.270 nan 0.000 0.435 155 T N -4.219 110.207 114.554 -0.214 0.000 3.040 155 T HA 0.155 4.505 4.350 -0.000 0.000 0.252 155 T C 1.340 175.834 174.700 -0.344 0.000 1.064 155 T CA 0.750 62.712 62.100 -0.228 0.000 1.110 155 T CB 0.457 69.255 68.868 -0.118 0.000 0.921 155 T HN 0.405 nan 8.240 nan 0.000 0.480 156 G N 1.642 110.189 108.800 -0.422 0.000 2.153 156 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.252 156 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.252 156 G C 0.284 174.944 174.900 -0.399 0.000 0.994 156 G CA 0.960 45.783 45.100 -0.462 0.000 0.698 156 G HN 1.272 nan 8.290 nan 0.000 0.521 157 T N -4.440 109.921 114.554 -0.322 0.000 2.910 157 T HA 0.602 4.952 4.350 -0.000 0.000 0.287 157 T C 0.340 174.906 174.700 -0.224 0.000 1.050 157 T CA -0.476 61.470 62.100 -0.257 0.000 1.011 157 T CB 1.417 70.235 68.868 -0.083 0.000 1.195 157 T HN 0.324 nan 8.240 nan 0.000 0.540 158 W N 0.292 121.610 121.300 0.030 0.000 3.223 158 W HA 0.261 4.921 4.660 0.000 0.000 0.389 158 W C 0.814 177.412 176.519 0.131 0.000 1.118 158 W CA -0.645 56.755 57.345 0.091 0.000 1.902 158 W CB 0.171 29.660 29.460 0.049 0.000 1.094 158 W HN 0.730 nan 8.180 nan 0.000 0.666 159 D N 1.076 121.626 120.400 0.249 0.000 2.133 159 D HA -0.250 4.390 4.640 -0.000 0.000 0.192 159 D C 2.246 178.636 176.300 0.149 0.000 1.001 159 D CA 1.930 56.030 54.000 0.167 0.000 0.844 159 D CB -0.722 40.129 40.800 0.085 0.000 0.944 159 D HN 0.188 nan 8.370 nan 0.000 0.447 160 A N -0.480 122.421 122.820 0.135 0.000 2.125 160 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 160 A C 1.338 178.847 177.584 -0.126 0.000 1.156 160 A CA 0.973 52.996 52.037 -0.023 0.000 0.671 160 A CB -0.652 18.292 19.000 -0.094 0.000 0.794 160 A HN 0.303 nan 8.150 nan 0.000 0.459 161 Y N -0.539 119.839 120.300 0.131 0.000 2.467 161 Y HA 0.260 4.810 4.550 -0.001 0.000 0.250 161 Y C 0.890 176.822 175.900 0.053 0.000 1.155 161 Y CA -0.007 58.151 58.100 0.096 0.000 1.249 161 Y CB 0.316 38.847 38.460 0.117 0.000 1.146 161 Y HN 0.159 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.503 120.400 0.172 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.350 56.287 0.105 0.000 0.838 162 K CB 0.000 32.563 32.500 0.105 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543