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 1pg5_1_B DATA FIRST_RESID 11 DATA SEQUENCE MVSKIKNGTV IDHIPAGRAF AVLNVLGIKX XEGFRIALVI NVDSKKMGKK DATA SEQUENCE DIVKIEDKEI SDTEANLITL IAPTATINIV REYEVVKKTK LEVPKVVKGI DATA SEQUENCE LKCPNPYCIT SNDVEAIPTF KTLTEKPLKM RCEYCETIID ENEIMSQILG 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 11 M HA 0.000 nan 4.480 nan 0.000 0.227 11 M C 0.000 176.293 176.300 -0.011 0.000 1.140 11 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 11 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 12 V N 2.003 121.910 119.914 -0.012 0.000 2.815 12 V HA 0.638 4.758 4.120 0.000 0.000 0.314 12 V C 0.268 176.365 176.094 0.004 0.000 1.064 12 V CA -0.019 62.278 62.300 -0.005 0.000 0.952 12 V CB 2.091 33.908 31.823 -0.011 0.000 1.020 12 V HN 0.486 nan 8.190 nan 0.000 0.439 13 S N 5.550 121.258 115.700 0.014 0.000 2.576 13 S HA 0.270 4.740 4.470 0.000 0.000 0.272 13 S C -0.051 174.574 174.600 0.042 0.000 1.352 13 S CA -0.322 57.895 58.200 0.028 0.000 1.021 13 S CB 0.467 63.689 63.200 0.036 0.000 0.887 13 S HN 0.636 nan 8.310 nan 0.000 0.542 14 K N 1.172 121.614 120.400 0.071 0.000 2.295 14 K HA 0.340 4.660 4.320 0.000 0.000 0.270 14 K C -0.050 176.641 176.600 0.152 0.000 1.011 14 K CA -0.451 55.907 56.287 0.118 0.000 0.953 14 K CB 0.230 32.822 32.500 0.154 0.000 0.956 14 K HN 0.761 nan 8.250 nan 0.000 0.477 15 I N 1.971 122.594 120.570 0.089 0.000 2.412 15 I HA 0.098 4.268 4.170 0.000 0.000 0.296 15 I C 1.150 177.145 176.117 -0.202 0.000 0.987 15 I CA -0.289 60.998 61.300 -0.020 0.000 1.180 15 I CB 1.188 39.164 38.000 -0.040 0.000 1.340 15 I HN 0.597 nan 8.210 nan 0.000 0.455 16 K N 5.452 125.623 120.400 -0.382 0.000 1.991 16 K HA 0.068 4.388 4.320 0.000 0.000 0.207 16 K C 0.060 176.396 176.600 -0.440 0.000 1.045 16 K CA 0.975 56.775 56.287 -0.812 0.000 0.937 16 K CB 0.222 32.379 32.500 -0.571 0.000 0.720 16 K HN 0.627 nan 8.250 nan 0.000 0.438 17 N N -0.464 118.090 118.700 -0.244 0.000 2.352 17 N HA 0.326 5.066 4.740 0.000 0.000 0.291 17 N C -0.457 174.980 175.510 -0.122 0.000 1.040 17 N CA 0.056 53.011 53.050 -0.158 0.000 0.864 17 N CB 2.192 40.607 38.487 -0.120 0.000 1.440 17 N HN 0.442 nan 8.380 nan 0.000 0.483 18 G N 0.738 109.473 108.800 -0.109 0.000 2.384 18 G HA2 0.002 3.962 3.960 0.000 0.000 0.150 18 G HA3 0.002 3.962 3.960 0.000 0.000 0.150 18 G C -1.536 173.305 174.900 -0.099 0.000 1.269 18 G CA -0.443 44.590 45.100 -0.111 0.000 1.094 18 G HN 0.399 nan 8.290 nan 0.000 0.467 19 T N 0.295 114.781 114.554 -0.112 0.000 2.841 19 T HA 0.635 4.985 4.350 0.000 0.000 0.283 19 T C -0.789 173.865 174.700 -0.077 0.000 1.000 19 T CA -0.321 61.725 62.100 -0.091 0.000 0.977 19 T CB 2.048 70.852 68.868 -0.107 0.000 0.979 19 T HN 0.851 nan 8.240 nan 0.000 0.446 20 V N 4.357 124.240 119.914 -0.052 0.000 2.409 20 V HA 0.494 4.614 4.120 0.000 0.000 0.291 20 V C -0.415 175.663 176.094 -0.027 0.000 1.020 20 V CA -0.771 61.506 62.300 -0.039 0.000 0.848 20 V CB 1.288 33.097 31.823 -0.022 0.000 0.990 20 V HN 0.796 nan 8.190 nan 0.000 0.430 21 I N 4.323 124.873 120.570 -0.033 0.000 2.330 21 I HA 0.426 4.596 4.170 0.000 0.000 0.286 21 I C -0.224 175.885 176.117 -0.013 0.000 1.025 21 I CA -0.072 61.217 61.300 -0.018 0.000 1.197 21 I CB 1.132 39.112 38.000 -0.033 0.000 1.358 21 I HN 0.509 nan 8.210 nan 0.000 0.467 22 D N 3.753 124.172 120.400 0.032 0.000 2.384 22 D HA 0.316 4.956 4.640 0.000 0.000 0.250 22 D C 0.128 176.486 176.300 0.095 0.000 1.029 22 D CA -0.339 53.672 54.000 0.018 0.000 0.990 22 D CB 0.850 41.707 40.800 0.094 0.000 1.175 22 D HN 0.566 nan 8.370 nan 0.000 0.532 23 H N -1.044 118.010 119.070 -0.028 0.000 2.862 23 H HA -0.171 4.385 4.556 0.000 0.000 0.290 23 H C -0.218 175.095 175.328 -0.026 0.000 1.211 23 H CA 0.388 56.422 56.048 -0.023 0.000 1.140 23 H CB -1.806 27.945 29.762 -0.019 0.000 1.341 23 H HN 0.249 nan 8.280 nan 0.000 0.392 24 I N 1.017 121.597 120.570 0.017 0.000 2.519 24 I HA 0.185 4.355 4.170 0.000 0.000 0.287 24 I C -1.694 174.419 176.117 -0.006 0.000 1.047 24 I CA -1.852 59.449 61.300 0.001 0.000 1.381 24 I CB 0.781 38.759 38.000 -0.035 0.000 1.417 24 I HN -0.108 nan 8.210 nan 0.000 0.540 25 P HA -0.043 nan 4.420 nan 0.000 0.265 25 P C -0.644 176.651 177.300 -0.008 0.000 1.187 25 P CA -0.087 63.014 63.100 0.003 0.000 0.766 25 P CB 0.447 32.152 31.700 0.008 0.000 0.820 26 A N 3.598 126.413 122.820 -0.008 0.000 2.566 26 A HA 0.359 4.679 4.320 0.000 0.000 0.245 26 A C 1.622 179.210 177.584 0.008 0.000 1.056 26 A CA 0.986 53.018 52.037 -0.008 0.000 0.757 26 A CB -1.427 17.572 19.000 -0.003 0.000 0.979 26 A HN 0.887 nan 8.150 nan 0.000 0.508 27 G N 2.278 111.085 108.800 0.013 0.000 2.213 27 G HA2 -0.252 3.708 3.960 0.000 0.000 0.236 27 G HA3 -0.252 3.708 3.960 0.000 0.000 0.236 27 G C 0.796 175.735 174.900 0.064 0.000 0.991 27 G CA 0.522 45.656 45.100 0.056 0.000 0.629 27 G HN 0.842 nan 8.290 nan 0.000 0.517 28 R N 0.249 120.755 120.500 0.009 0.000 2.468 28 R HA 0.568 4.908 4.340 0.000 0.000 0.280 28 R C 2.456 178.728 176.300 -0.047 0.000 0.963 28 R CA 0.624 56.730 56.100 0.012 0.000 1.083 28 R CB 0.270 30.574 30.300 0.007 0.000 1.200 28 R HN 0.384 nan 8.270 nan 0.000 0.541 29 A N 0.784 123.507 122.820 -0.162 0.000 1.972 29 A HA -0.120 4.200 4.320 0.000 0.000 0.219 29 A C 1.539 178.946 177.584 -0.295 0.000 1.169 29 A CA 1.121 52.992 52.037 -0.276 0.000 0.635 29 A CB -0.408 18.329 19.000 -0.438 0.000 0.810 29 A HN 0.226 nan 8.150 nan 0.000 0.446 30 F N 0.082 120.034 119.950 0.003 0.000 2.234 30 F HA -0.032 4.495 4.527 0.000 0.000 0.299 30 F C 2.697 178.501 175.800 0.006 0.000 1.087 30 F CA 0.889 58.892 58.000 0.006 0.000 1.340 30 F CB -0.295 38.708 39.000 0.005 0.000 1.031 30 F HN 0.252 nan 8.300 nan 0.000 0.500 31 A N -0.173 122.733 122.820 0.143 0.000 1.968 31 A HA -0.043 4.277 4.320 0.000 0.000 0.217 31 A C 2.302 179.912 177.584 0.042 0.000 1.169 31 A CA 1.315 53.404 52.037 0.085 0.000 0.638 31 A CB -1.035 18.004 19.000 0.065 0.000 0.812 31 A HN 0.166 nan 8.150 nan 0.000 0.446 32 V N 0.034 119.954 119.914 0.011 0.000 2.237 32 V HA -0.238 3.882 4.120 0.000 0.000 0.245 32 V C 2.459 178.557 176.094 0.007 0.000 1.046 32 V CA 1.858 64.156 62.300 -0.004 0.000 1.007 32 V CB -0.819 30.984 31.823 -0.033 0.000 0.638 32 V HN 0.474 nan 8.190 nan 0.000 0.445 33 L N 0.772 122.000 121.223 0.008 0.000 2.054 33 L HA -0.262 4.078 4.340 0.000 0.000 0.220 33 L C 2.296 179.201 176.870 0.059 0.000 1.081 33 L CA 2.025 56.888 54.840 0.039 0.000 0.780 33 L CB -1.717 40.379 42.059 0.063 0.000 0.893 33 L HN 0.417 nan 8.230 nan 0.000 0.438 34 N N -0.684 118.057 118.700 0.068 0.000 2.069 34 N HA -0.145 4.596 4.740 0.000 0.000 0.191 34 N C 1.997 177.534 175.510 0.045 0.000 1.031 34 N CA 1.338 54.424 53.050 0.060 0.000 0.852 34 N CB -0.615 37.907 38.487 0.058 0.000 1.018 34 N HN 0.186 nan 8.380 nan 0.000 0.423 35 V N 1.502 121.438 119.914 0.036 0.000 2.568 35 V HA -0.132 3.988 4.120 0.000 0.000 0.253 35 V C 1.929 178.040 176.094 0.028 0.000 1.072 35 V CA 1.111 63.427 62.300 0.027 0.000 1.084 35 V CB -0.331 31.503 31.823 0.018 0.000 0.676 35 V HN 0.275 nan 8.190 nan 0.000 0.469 36 L N -0.083 121.158 121.223 0.030 0.000 2.591 36 L HA 0.278 4.618 4.340 0.000 0.000 0.228 36 L C 1.776 178.676 176.870 0.050 0.000 1.133 36 L CA 0.747 55.606 54.840 0.032 0.000 0.880 36 L CB -0.578 41.494 42.059 0.020 0.000 1.033 36 L HN 0.501 nan 8.230 nan 0.000 0.450 37 G N 1.191 110.023 108.800 0.054 0.000 2.166 37 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 37 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 37 G C 0.229 175.180 174.900 0.085 0.000 0.986 37 G CA 0.066 45.204 45.100 0.063 0.000 0.683 37 G HN 0.358 nan 8.290 nan 0.000 0.527 38 I N 0.515 121.144 120.570 0.100 0.000 2.301 38 I HA 0.601 4.771 4.170 0.000 0.000 0.292 38 I C 0.528 176.717 176.117 0.119 0.000 1.046 38 I CA 0.080 61.467 61.300 0.144 0.000 1.282 38 I CB 1.092 39.192 38.000 0.167 0.000 1.409 38 I HN 0.226 nan 8.210 nan 0.000 0.484 43 G N 1.868 110.456 108.800 -0.353 0.000 2.163 43 G HA2 -0.158 3.802 3.960 0.000 0.000 0.207 43 G HA3 -0.158 3.802 3.960 0.000 0.000 0.207 43 G C -0.671 174.118 174.900 -0.184 0.000 2.263 43 G CA -0.237 44.684 45.100 -0.297 0.000 1.616 43 G HN 0.557 nan 8.290 nan 0.000 0.521 44 F N 2.648 122.598 119.950 0.000 0.000 2.506 44 F HA 0.843 5.370 4.527 0.000 0.000 0.351 44 F C 0.724 176.524 175.800 0.000 0.000 1.136 44 F CA -1.464 56.534 58.000 -0.002 0.000 1.298 44 F CB 0.060 39.056 39.000 -0.006 0.000 1.145 44 F HN 0.387 nan 8.300 nan 0.000 0.593 45 R N 2.223 122.893 120.500 0.283 0.000 2.590 45 R HA 0.595 4.935 4.340 0.000 0.000 0.274 45 R C -0.809 175.569 176.300 0.130 0.000 1.061 45 R CA 0.156 56.350 56.100 0.156 0.000 1.081 45 R CB 0.271 30.625 30.300 0.091 0.000 0.984 45 R HN 0.779 nan 8.270 nan 0.000 0.448 46 I N 1.015 121.640 120.570 0.091 0.000 2.722 46 I HA 0.564 4.734 4.170 0.000 0.000 0.295 46 I C -0.907 175.225 176.117 0.025 0.000 1.161 46 I CA -0.751 60.576 61.300 0.046 0.000 1.032 46 I CB 2.468 40.512 38.000 0.074 0.000 1.244 46 I HN 0.636 nan 8.210 nan 0.000 0.421 47 A N 6.300 129.117 122.820 -0.004 0.000 2.475 47 A HA 0.952 5.272 4.320 0.000 0.000 0.301 47 A C -1.407 176.153 177.584 -0.039 0.000 1.059 47 A CA -0.531 51.500 52.037 -0.011 0.000 0.710 47 A CB 1.635 20.631 19.000 -0.007 0.000 1.288 47 A HN 0.590 nan 8.150 nan 0.000 0.408 48 L N 1.806 123.000 121.223 -0.048 0.000 2.388 48 L HA 0.806 5.146 4.340 0.000 0.000 0.264 48 L C -0.567 176.260 176.870 -0.071 0.000 0.998 48 L CA -1.126 53.658 54.840 -0.093 0.000 0.817 48 L CB 1.704 43.669 42.059 -0.157 0.000 1.338 48 L HN 0.710 nan 8.230 nan 0.000 0.414 49 V N -0.139 119.725 119.914 -0.084 0.000 2.656 49 V HA 0.688 4.808 4.120 0.000 0.000 0.307 49 V C -0.624 175.417 176.094 -0.088 0.000 1.051 49 V CA -0.526 61.735 62.300 -0.065 0.000 0.893 49 V CB 2.221 34.016 31.823 -0.048 0.000 0.999 49 V HN 0.635 nan 8.190 nan 0.000 0.426 50 I N 3.275 123.808 120.570 -0.063 0.000 2.530 50 I HA 0.524 4.694 4.170 0.000 0.000 0.297 50 I C 0.514 176.618 176.117 -0.022 0.000 1.011 50 I CA -0.546 60.720 61.300 -0.056 0.000 1.107 50 I CB 1.835 39.815 38.000 -0.034 0.000 1.285 50 I HN 0.952 nan 8.210 nan 0.000 0.436 51 N N 1.747 120.434 118.700 -0.022 0.000 2.735 51 N HA -0.154 4.586 4.740 0.000 0.000 0.248 51 N C -0.384 175.115 175.510 -0.019 0.000 1.083 51 N CA 0.397 53.439 53.050 -0.013 0.000 0.703 51 N CB -1.061 37.428 38.487 0.004 0.000 1.005 51 N HN 0.374 nan 8.380 nan 0.000 0.550 52 V N -3.155 116.739 119.914 -0.034 0.000 3.170 52 V HA 0.446 4.566 4.120 0.000 0.000 0.309 52 V C 0.757 176.828 176.094 -0.038 0.000 1.071 52 V CA -0.721 61.558 62.300 -0.035 0.000 1.063 52 V CB 1.202 32.998 31.823 -0.046 0.000 1.123 52 V HN -0.037 nan 8.190 nan 0.000 0.464 53 D N 1.513 121.893 120.400 -0.033 0.000 2.382 53 D HA 0.421 5.061 4.640 0.000 0.000 0.245 53 D C -0.192 176.082 176.300 -0.043 0.000 1.120 53 D CA 0.558 54.541 54.000 -0.029 0.000 0.890 53 D CB 1.440 42.228 40.800 -0.020 0.000 1.201 53 D HN 0.763 nan 8.370 nan 0.000 0.433 54 S N 1.052 116.732 115.700 -0.034 0.000 2.557 54 S HA 0.211 4.681 4.470 0.000 0.000 0.291 54 S C 0.802 175.401 174.600 -0.002 0.000 1.116 54 S CA -0.724 57.455 58.200 -0.036 0.000 0.992 54 S CB 1.260 64.436 63.200 -0.041 0.000 1.028 54 S HN 0.240 nan 8.310 nan 0.000 0.484 55 K N 2.697 123.103 120.400 0.010 0.000 2.147 55 K HA 0.065 4.385 4.320 0.000 0.000 0.205 55 K C 1.529 178.148 176.600 0.031 0.000 1.049 55 K CA 1.353 57.652 56.287 0.020 0.000 0.936 55 K CB 0.070 32.584 32.500 0.023 0.000 0.722 55 K HN 0.437 nan 8.250 nan 0.000 0.446 56 K N -0.879 119.554 120.400 0.054 0.000 2.308 56 K HA 0.184 4.504 4.320 0.000 0.000 0.197 56 K C 1.396 178.024 176.600 0.047 0.000 1.049 56 K CA 0.500 56.818 56.287 0.052 0.000 0.991 56 K CB 0.455 32.993 32.500 0.064 0.000 0.836 56 K HN 0.031 nan 8.250 nan 0.000 0.500 57 M N -1.121 118.510 119.600 0.052 0.000 2.382 57 M HA 0.224 4.704 4.480 0.000 0.000 0.247 57 M C 1.128 177.439 176.300 0.018 0.000 1.104 57 M CA 0.444 55.768 55.300 0.039 0.000 1.030 57 M CB 1.198 33.828 32.600 0.051 0.000 1.424 57 M HN 0.322 nan 8.290 nan 0.000 0.486 58 G N 1.249 110.056 108.800 0.012 0.000 5.045 58 G HA2 -0.209 3.751 3.960 0.000 0.000 0.229 58 G HA3 -0.209 3.751 3.960 0.000 0.000 0.229 58 G C 0.171 175.068 174.900 -0.004 0.000 1.440 58 G CA -0.049 45.053 45.100 0.004 0.000 0.936 58 G HN 0.305 nan 8.290 nan 0.000 0.690 59 K N 0.824 121.220 120.400 -0.005 0.000 2.444 59 K HA 0.747 5.067 4.320 0.000 0.000 0.252 59 K C -0.358 176.229 176.600 -0.022 0.000 0.993 59 K CA -0.662 55.616 56.287 -0.015 0.000 0.847 59 K CB 2.711 35.205 32.500 -0.009 0.000 1.340 59 K HN 0.852 nan 8.250 nan 0.000 0.446 60 K N 0.925 121.301 120.400 -0.040 0.000 2.607 60 K HA 0.353 4.673 4.320 0.000 0.000 0.287 60 K C -1.747 174.812 176.600 -0.069 0.000 0.996 60 K CA -0.451 55.801 56.287 -0.058 0.000 0.876 60 K CB 1.644 34.087 32.500 -0.095 0.000 1.496 60 K HN 0.431 nan 8.250 nan 0.000 0.415 61 D N 1.094 121.446 120.400 -0.079 0.000 2.350 61 D HA 0.611 5.251 4.640 0.000 0.000 0.238 61 D C -0.320 175.916 176.300 -0.107 0.000 0.989 61 D CA -0.339 53.602 54.000 -0.098 0.000 0.921 61 D CB 1.572 42.302 40.800 -0.117 0.000 1.297 61 D HN 0.475 nan 8.370 nan 0.000 0.490 62 I N 0.574 121.077 120.570 -0.111 0.000 2.569 62 I HA 0.340 4.510 4.170 0.000 0.000 0.290 62 I C -0.875 175.183 176.117 -0.100 0.000 1.088 62 I CA -0.955 60.286 61.300 -0.098 0.000 1.047 62 I CB 2.336 40.282 38.000 -0.090 0.000 1.237 62 I HN -0.092 nan 8.210 nan 0.000 0.421 63 V N 5.669 125.530 119.914 -0.088 0.000 2.604 63 V HA 0.503 4.623 4.120 0.000 0.000 0.305 63 V C -0.379 175.673 176.094 -0.071 0.000 1.043 63 V CA -0.753 61.494 62.300 -0.088 0.000 0.888 63 V CB 2.248 34.014 31.823 -0.095 0.000 0.995 63 V HN 0.622 nan 8.190 nan 0.000 0.429 64 K N 4.673 125.033 120.400 -0.067 0.000 2.471 64 K HA 0.673 4.993 4.320 0.000 0.000 0.252 64 K C -1.480 175.071 176.600 -0.083 0.000 0.938 64 K CA -0.489 55.759 56.287 -0.066 0.000 0.796 64 K CB 2.403 34.875 32.500 -0.046 0.000 1.161 64 K HN 0.524 nan 8.250 nan 0.000 0.425 65 I N 2.682 123.176 120.570 -0.127 0.000 2.382 65 I HA 0.156 4.326 4.170 0.000 0.000 0.285 65 I C 0.185 176.175 176.117 -0.211 0.000 1.007 65 I CA -0.618 60.556 61.300 -0.210 0.000 1.142 65 I CB 1.393 39.203 38.000 -0.316 0.000 1.289 65 I HN 0.386 nan 8.210 nan 0.000 0.453 66 E N 5.557 125.669 120.200 -0.146 0.000 2.360 66 E HA 0.030 4.380 4.350 0.000 0.000 0.269 66 E C -0.421 176.096 176.600 -0.139 0.000 1.022 66 E CA 0.359 56.699 56.400 -0.101 0.000 0.887 66 E CB 0.694 30.383 29.700 -0.020 0.000 0.990 66 E HN 0.536 nan 8.360 nan 0.000 0.426 67 D N 1.459 121.795 120.400 -0.106 0.000 3.091 67 D HA -0.169 4.471 4.640 0.000 0.000 0.216 67 D C -0.271 175.981 176.300 -0.081 0.000 1.129 67 D CA 1.194 55.165 54.000 -0.049 0.000 0.913 67 D CB -0.973 39.860 40.800 0.056 0.000 1.101 67 D HN 0.362 nan 8.370 nan 0.000 0.426 68 K N 0.932 121.214 120.400 -0.195 0.000 2.565 68 K HA 0.346 4.666 4.320 0.000 0.000 0.249 68 K C -1.082 175.423 176.600 -0.159 0.000 0.958 68 K CA -0.498 55.664 56.287 -0.209 0.000 0.806 68 K CB 1.290 33.506 32.500 -0.474 0.000 1.194 68 K HN -0.145 nan 8.250 nan 0.000 0.434 69 E N 4.750 124.895 120.200 -0.093 0.000 2.014 69 E HA 0.151 4.501 4.350 0.000 0.000 0.275 69 E C -0.386 176.177 176.600 -0.061 0.000 0.997 69 E CA -0.661 55.695 56.400 -0.073 0.000 0.804 69 E CB 0.843 30.514 29.700 -0.048 0.000 1.090 69 E HN 0.470 nan 8.360 nan 0.000 0.401 70 I N 3.195 123.723 120.570 -0.069 0.000 2.741 70 I HA -0.144 4.026 4.170 0.000 0.000 0.288 70 I C 0.993 177.092 176.117 -0.029 0.000 1.192 70 I CA 0.679 61.949 61.300 -0.050 0.000 1.426 70 I CB 0.437 38.403 38.000 -0.056 0.000 1.367 70 I HN 0.459 nan 8.210 nan 0.000 0.563 71 S N 3.909 119.599 115.700 -0.017 0.000 2.589 71 S HA 0.087 4.557 4.470 0.000 0.000 0.265 71 S C 0.832 175.428 174.600 -0.008 0.000 1.342 71 S CA -0.588 57.607 58.200 -0.009 0.000 1.005 71 S CB 0.763 63.962 63.200 -0.001 0.000 0.909 71 S HN 0.610 nan 8.310 nan 0.000 0.555 72 D N 1.215 121.611 120.400 -0.006 0.000 2.178 72 D HA -0.028 4.612 4.640 0.000 0.000 0.201 72 D C 1.909 178.209 176.300 0.000 0.000 0.980 72 D CA 1.560 55.557 54.000 -0.004 0.000 0.842 72 D CB -0.790 40.008 40.800 -0.003 0.000 0.948 72 D HN 0.697 nan 8.370 nan 0.000 0.472 73 T N 0.983 115.539 114.554 0.003 0.000 2.668 73 T HA -0.128 4.222 4.350 0.000 0.000 0.262 73 T C 1.768 176.473 174.700 0.009 0.000 1.045 73 T CA 1.225 63.330 62.100 0.008 0.000 1.152 73 T CB -0.300 68.575 68.868 0.011 0.000 0.864 73 T HN 0.297 nan 8.240 nan 0.000 0.419 74 E N 1.403 121.607 120.200 0.008 0.000 2.118 74 E HA -0.085 4.265 4.350 0.000 0.000 0.195 74 E C 2.441 179.042 176.600 0.002 0.000 0.992 74 E CA 1.023 57.427 56.400 0.007 0.000 0.804 74 E CB -0.242 29.461 29.700 0.005 0.000 0.741 74 E HN 0.485 nan 8.360 nan 0.000 0.458 75 A N 1.664 124.482 122.820 -0.003 0.000 1.929 75 A HA -0.147 4.173 4.320 0.000 0.000 0.216 75 A C 1.798 179.380 177.584 -0.003 0.000 1.176 75 A CA 1.086 53.119 52.037 -0.007 0.000 0.628 75 A CB -0.286 18.708 19.000 -0.011 0.000 0.816 75 A HN 0.103 nan 8.150 nan 0.000 0.444 76 N N 0.383 119.084 118.700 0.001 0.000 2.364 76 N HA -0.085 4.655 4.740 0.000 0.000 0.183 76 N C 1.448 176.962 175.510 0.006 0.000 1.022 76 N CA 0.964 54.016 53.050 0.003 0.000 0.883 76 N CB -0.497 37.993 38.487 0.006 0.000 0.965 76 N HN 0.539 nan 8.380 nan 0.000 0.438 77 L N 0.302 121.530 121.223 0.008 0.000 2.201 77 L HA -0.029 4.311 4.340 0.000 0.000 0.212 77 L C 1.954 178.827 176.870 0.005 0.000 1.105 77 L CA 0.585 55.431 54.840 0.010 0.000 0.775 77 L CB -0.308 41.760 42.059 0.014 0.000 0.913 77 L HN 0.100 nan 8.230 nan 0.000 0.440 78 I N 0.164 120.735 120.570 0.002 0.000 2.335 78 I HA -0.286 3.884 4.170 0.000 0.000 0.251 78 I C 2.642 178.758 176.117 -0.001 0.000 1.129 78 I CA 1.800 63.100 61.300 -0.001 0.000 1.402 78 I CB -0.564 37.433 38.000 -0.005 0.000 1.069 78 I HN 0.444 nan 8.210 nan 0.000 0.424 79 T N -0.605 113.948 114.554 -0.001 0.000 2.929 79 T HA -0.117 4.233 4.350 0.000 0.000 0.271 79 T C 1.753 176.451 174.700 -0.003 0.000 1.085 79 T CA 0.832 62.931 62.100 -0.002 0.000 1.125 79 T CB -0.626 68.240 68.868 -0.002 0.000 0.874 79 T HN 0.322 nan 8.240 nan 0.000 0.494 80 L N 0.485 121.706 121.223 -0.004 0.000 2.191 80 L HA 0.083 4.423 4.340 0.000 0.000 0.212 80 L C 2.469 179.333 176.870 -0.010 0.000 1.103 80 L CA 1.456 56.290 54.840 -0.009 0.000 0.769 80 L CB -0.536 41.515 42.059 -0.013 0.000 0.908 80 L HN 0.500 nan 8.230 nan 0.000 0.438 81 I N -4.955 115.612 120.570 -0.005 0.000 4.471 81 I HA 0.351 4.521 4.170 0.000 0.000 0.326 81 I C 0.958 177.076 176.117 0.001 0.000 1.300 81 I CA -0.070 61.229 61.300 -0.002 0.000 1.237 81 I CB 0.380 38.382 38.000 0.002 0.000 1.195 81 I HN -0.063 nan 8.210 nan 0.000 0.427 82 A N 2.865 125.686 122.820 0.001 0.000 3.258 82 A HA 0.559 4.879 4.320 0.000 0.000 0.318 82 A C -1.891 175.696 177.584 0.005 0.000 0.990 82 A CA -1.022 51.018 52.037 0.005 0.000 0.885 82 A CB -0.224 18.778 19.000 0.004 0.000 1.090 82 A HN 0.081 nan 8.150 nan 0.000 0.479 83 P HA -0.160 nan 4.420 nan 0.000 0.220 83 P C 1.341 178.638 177.300 -0.004 0.000 1.148 83 P CA 1.934 65.033 63.100 -0.002 0.000 0.803 83 P CB -0.211 31.487 31.700 -0.003 0.000 0.782 84 T N -3.427 111.129 114.554 0.003 0.000 3.148 84 T HA 0.328 4.678 4.350 0.000 0.000 0.253 84 T C 1.054 175.759 174.700 0.008 0.000 1.134 84 T CA -0.010 62.089 62.100 -0.001 0.000 1.051 84 T CB -0.604 68.275 68.868 0.018 0.000 0.959 84 T HN 0.086 nan 8.240 nan 0.000 0.525 85 A N 2.245 125.078 122.820 0.022 0.000 2.406 85 A HA 0.536 4.856 4.320 0.000 0.000 0.243 85 A C 0.782 178.374 177.584 0.014 0.000 1.082 85 A CA -0.195 51.870 52.037 0.046 0.000 0.786 85 A CB 0.036 19.054 19.000 0.030 0.000 1.029 85 A HN 0.629 nan 8.150 nan 0.000 0.495 86 T N -1.096 113.482 114.554 0.041 0.000 2.863 86 T HA 0.683 5.033 4.350 0.000 0.000 0.285 86 T C -0.634 174.080 174.700 0.023 0.000 1.009 86 T CA -0.418 61.688 62.100 0.010 0.000 0.989 86 T CB 0.972 69.834 68.868 -0.011 0.000 1.004 86 T HN 0.341 nan 8.240 nan 0.000 0.455 87 I N 2.886 123.457 120.570 0.002 0.000 2.436 87 I HA 0.458 4.628 4.170 0.000 0.000 0.289 87 I C -0.810 175.303 176.117 -0.008 0.000 1.010 87 I CA -0.600 60.697 61.300 -0.005 0.000 1.098 87 I CB 1.997 39.989 38.000 -0.013 0.000 1.266 87 I HN 0.602 nan 8.210 nan 0.000 0.434 88 N N 6.668 125.362 118.700 -0.009 0.000 2.342 88 N HA 0.537 5.277 4.740 0.000 0.000 0.293 88 N C -1.035 174.461 175.510 -0.024 0.000 1.026 88 N CA -0.526 52.518 53.050 -0.011 0.000 0.857 88 N CB 2.086 40.572 38.487 -0.002 0.000 1.256 88 N HN 0.257 nan 8.380 nan 0.000 0.484 89 I N 1.737 122.292 120.570 -0.025 0.000 2.392 89 I HA 0.412 4.582 4.170 0.000 0.000 0.295 89 I C -0.029 176.068 176.117 -0.034 0.000 0.985 89 I CA -0.794 60.485 61.300 -0.036 0.000 1.221 89 I CB 1.163 39.144 38.000 -0.033 0.000 1.366 89 I HN 0.069 nan 8.210 nan 0.000 0.467 90 V N 7.123 127.009 119.914 -0.047 0.000 2.487 90 V HA 0.504 4.624 4.120 0.000 0.000 0.298 90 V C -0.171 175.879 176.094 -0.074 0.000 1.028 90 V CA -0.741 61.527 62.300 -0.052 0.000 0.860 90 V CB 2.309 34.096 31.823 -0.060 0.000 0.991 90 V HN 0.650 nan 8.190 nan 0.000 0.427 91 R N 2.535 122.996 120.500 -0.064 0.000 2.476 91 R HA 0.559 4.899 4.340 0.000 0.000 0.305 91 R C -0.271 175.981 176.300 -0.079 0.000 0.965 91 R CA -0.584 55.472 56.100 -0.074 0.000 0.867 91 R CB 1.105 31.379 30.300 -0.043 0.000 1.176 91 R HN 0.755 nan 8.270 nan 0.000 0.447 92 E N 2.896 123.005 120.200 -0.151 0.000 2.416 92 E HA -0.289 4.061 4.350 0.000 0.000 0.249 92 E C -0.892 175.699 176.600 -0.016 0.000 1.124 92 E CA 1.285 57.612 56.400 -0.121 0.000 0.732 92 E CB -1.184 28.518 29.700 0.003 0.000 1.286 92 E HN 0.835 nan 8.360 nan 0.000 0.394 93 Y N -3.766 116.530 120.300 -0.005 0.000 4.897 93 Y HA -0.334 4.216 4.550 0.000 0.000 0.263 93 Y C 0.642 176.539 175.900 -0.006 0.000 0.945 93 Y CA 1.400 59.496 58.100 -0.006 0.000 1.858 93 Y CB -0.892 37.566 38.460 -0.004 0.000 1.296 93 Y HN 0.234 nan 8.280 nan 0.000 0.490 94 E N 0.896 121.148 120.200 0.087 0.000 2.179 94 E HA 0.484 4.834 4.350 0.000 0.000 0.275 94 E C -0.193 176.418 176.600 0.020 0.000 0.945 94 E CA -0.773 55.660 56.400 0.056 0.000 0.792 94 E CB 2.290 32.019 29.700 0.048 0.000 1.125 94 E HN -0.046 nan 8.360 nan 0.000 0.397 95 V N 3.501 123.427 119.914 0.019 0.000 2.479 95 V HA -0.030 4.090 4.120 0.000 0.000 0.281 95 V C 1.311 177.406 176.094 0.002 0.000 1.031 95 V CA 0.197 62.500 62.300 0.006 0.000 1.038 95 V CB 0.685 32.513 31.823 0.009 0.000 0.981 95 V HN 0.609 nan 8.190 nan 0.000 0.478 96 V N 1.962 121.872 119.914 -0.006 0.000 3.605 96 V HA 0.465 4.585 4.120 0.000 0.000 0.284 96 V C 0.419 176.508 176.094 -0.008 0.000 1.386 96 V CA 0.263 62.559 62.300 -0.006 0.000 1.053 96 V CB -0.155 31.662 31.823 -0.009 0.000 0.857 96 V HN 0.757 nan 8.190 nan 0.000 0.436 97 K N 1.390 121.784 120.400 -0.010 0.000 2.589 97 K HA 0.408 4.728 4.320 0.000 0.000 0.253 97 K C -1.298 175.296 176.600 -0.011 0.000 0.974 97 K CA -0.457 55.824 56.287 -0.010 0.000 0.835 97 K CB 1.729 34.221 32.500 -0.013 0.000 1.272 97 K HN 0.277 nan 8.250 nan 0.000 0.444 98 K N 2.991 123.385 120.400 -0.010 0.000 2.257 98 K HA 0.179 4.499 4.320 0.000 0.000 0.270 98 K C -0.618 175.974 176.600 -0.013 0.000 1.098 98 K CA -0.462 55.818 56.287 -0.011 0.000 0.943 98 K CB 1.190 33.684 32.500 -0.011 0.000 1.316 98 K HN 0.441 nan 8.250 nan 0.000 0.447 99 T N 2.688 117.233 114.554 -0.014 0.000 2.888 99 T HA -0.010 4.340 4.350 0.000 0.000 0.301 99 T C 0.254 174.945 174.700 -0.015 0.000 1.001 99 T CA 0.075 62.167 62.100 -0.014 0.000 1.147 99 T CB 0.460 69.319 68.868 -0.014 0.000 0.931 99 T HN 0.344 nan 8.240 nan 0.000 0.541 100 K N 4.595 124.986 120.400 -0.014 0.000 2.250 100 K HA 0.249 4.569 4.320 0.000 0.000 0.285 100 K C -0.075 176.518 176.600 -0.012 0.000 1.097 100 K CA -0.473 55.805 56.287 -0.015 0.000 0.913 100 K CB 0.026 32.518 32.500 -0.013 0.000 1.179 100 K HN 0.539 nan 8.250 nan 0.000 0.462 101 L N 3.643 124.858 121.223 -0.014 0.000 2.455 101 L HA 0.109 4.449 4.340 0.000 0.000 0.272 101 L C 0.280 177.145 176.870 -0.008 0.000 1.174 101 L CA 0.421 55.255 54.840 -0.010 0.000 0.869 101 L CB 0.391 42.444 42.059 -0.011 0.000 1.130 101 L HN 0.666 nan 8.230 nan 0.000 0.474 102 E N 1.166 121.364 120.200 -0.004 0.000 2.320 102 E HA 0.434 4.784 4.350 0.000 0.000 0.264 102 E C -1.047 175.553 176.600 0.001 0.000 0.923 102 E CA -0.832 55.567 56.400 -0.002 0.000 0.796 102 E CB 2.497 32.196 29.700 -0.001 0.000 1.262 102 E HN 0.250 nan 8.360 nan 0.000 0.428 103 V N 3.542 123.458 119.914 0.003 0.000 2.572 103 V HA 0.173 4.293 4.120 0.000 0.000 0.291 103 V C -1.959 174.142 176.094 0.012 0.000 1.039 103 V CA -1.137 61.167 62.300 0.007 0.000 1.055 103 V CB 0.325 32.152 31.823 0.007 0.000 0.969 103 V HN 0.597 nan 8.190 nan 0.000 0.482 104 P HA 0.291 nan 4.420 nan 0.000 0.278 104 P C 0.143 177.461 177.300 0.028 0.000 1.238 104 P CA -0.507 62.606 63.100 0.021 0.000 0.794 104 P CB 1.164 32.879 31.700 0.025 0.000 0.955 105 K N 0.356 120.772 120.400 0.027 0.000 2.076 105 K HA 0.087 4.407 4.320 0.000 0.000 0.204 105 K C 0.416 177.042 176.600 0.043 0.000 1.051 105 K CA 0.979 57.284 56.287 0.030 0.000 0.949 105 K CB 0.026 32.538 32.500 0.020 0.000 0.726 105 K HN 0.260 nan 8.250 nan 0.000 0.443 106 V N 1.195 121.137 119.914 0.047 0.000 2.735 106 V HA 0.312 4.432 4.120 0.000 0.000 0.310 106 V C -0.846 175.295 176.094 0.078 0.000 1.061 106 V CA -0.948 61.391 62.300 0.064 0.000 0.913 106 V CB 2.304 34.154 31.823 0.045 0.000 1.005 106 V HN -0.206 nan 8.190 nan 0.000 0.428 107 V N 3.784 123.770 119.914 0.119 0.000 2.462 107 V HA 0.415 4.535 4.120 0.000 0.000 0.288 107 V C -0.251 175.937 176.094 0.157 0.000 1.020 107 V CA -0.814 61.559 62.300 0.121 0.000 0.857 107 V CB 1.543 33.432 31.823 0.111 0.000 1.013 107 V HN 0.803 nan 8.190 nan 0.000 0.431 108 K N 2.439 122.908 120.400 0.116 0.000 2.185 108 K HA 0.670 4.990 4.320 0.000 0.000 0.269 108 K C 1.080 177.740 176.600 0.100 0.000 0.987 108 K CA 0.457 56.815 56.287 0.118 0.000 0.865 108 K CB 1.761 34.314 32.500 0.087 0.000 1.090 108 K HN 0.907 nan 8.250 nan 0.000 0.450 109 G N 3.009 111.871 108.800 0.104 0.000 3.079 109 G HA2 -0.283 3.677 3.960 0.000 0.000 0.214 109 G HA3 -0.283 3.677 3.960 0.000 0.000 0.214 109 G C 0.898 175.837 174.900 0.065 0.000 1.335 109 G CA 0.096 45.240 45.100 0.073 0.000 0.822 109 G HN 0.505 nan 8.290 nan 0.000 0.545 110 I N 1.780 122.386 120.570 0.059 0.000 2.286 110 I HA 0.143 4.313 4.170 0.000 0.000 0.248 110 I C 1.576 177.707 176.117 0.023 0.000 1.115 110 I CA 1.056 62.378 61.300 0.036 0.000 1.392 110 I CB -1.171 36.845 38.000 0.026 0.000 1.065 110 I HN 0.276 nan 8.210 nan 0.000 0.418 111 L N 1.139 122.381 121.223 0.032 0.000 2.322 111 L HA 0.328 4.668 4.340 0.000 0.000 0.281 111 L C 0.275 177.185 176.870 0.067 0.000 1.014 111 L CA -0.497 54.324 54.840 -0.031 0.000 0.815 111 L CB 1.548 43.487 42.059 -0.200 0.000 1.247 111 L HN -0.031 nan 8.230 nan 0.000 0.421 112 K N 1.192 121.616 120.400 0.041 0.000 2.098 112 K HA 0.338 4.658 4.320 0.000 0.000 0.257 112 K C -0.714 176.003 176.600 0.196 0.000 0.999 112 K CA -0.603 55.756 56.287 0.120 0.000 0.924 112 K CB 1.891 34.425 32.500 0.057 0.000 1.028 112 K HN 0.515 nan 8.250 nan 0.000 0.466 113 C N 3.762 123.238 119.300 0.294 0.000 2.347 113 C HA 0.280 4.740 4.460 0.000 0.000 0.353 113 C C -1.125 173.968 174.990 0.171 0.000 1.273 113 C CA -1.926 57.310 59.018 0.362 0.000 1.861 113 C CB -0.135 27.779 27.740 0.289 0.000 2.420 113 C HN 0.665 nan 8.230 nan 0.000 0.542 114 P HA -0.038 nan 4.420 nan 0.000 0.237 114 P C -0.088 177.257 177.300 0.075 0.000 1.178 114 P CA 0.685 63.834 63.100 0.082 0.000 0.766 114 P CB -0.255 31.485 31.700 0.066 0.000 0.876 115 N N 2.132 120.891 118.700 0.099 0.000 2.401 115 N HA 0.060 4.800 4.740 0.000 0.000 0.255 115 N C -1.356 174.181 175.510 0.046 0.000 1.110 115 N CA -2.310 50.797 53.050 0.095 0.000 0.949 115 N CB 0.545 39.105 38.487 0.123 0.000 1.110 115 N HN -0.046 nan 8.380 nan 0.000 0.490 116 P HA -0.097 nan 4.420 nan 0.000 0.230 116 P C 0.018 177.156 177.300 -0.269 0.000 1.158 116 P CA 1.073 64.068 63.100 -0.175 0.000 0.769 116 P CB -0.031 31.496 31.700 -0.288 0.000 0.807 117 Y N -1.169 119.139 120.300 0.013 0.000 2.485 117 Y HA 0.169 4.719 4.550 0.000 0.000 0.260 117 Y C 1.547 177.450 175.900 0.004 0.000 1.173 117 Y CA -0.686 57.419 58.100 0.007 0.000 1.252 117 Y CB -0.265 38.201 38.460 0.010 0.000 1.123 117 Y HN -0.022 nan 8.280 nan 0.000 0.524 118 C N 0.610 119.974 119.300 0.106 0.000 2.593 118 C HA 0.121 4.581 4.460 0.000 0.000 0.409 118 C C 2.219 177.208 174.990 -0.003 0.000 1.304 118 C CA -0.871 58.182 59.018 0.059 0.000 2.007 118 C CB -0.699 27.070 27.740 0.048 0.000 2.614 118 C HN 0.657 nan 8.230 nan 0.000 0.585 119 I N 4.626 125.174 120.570 -0.037 0.000 2.236 119 I HA -0.178 3.992 4.170 0.000 0.000 0.249 119 I C 2.647 178.658 176.117 -0.176 0.000 1.102 119 I CA 2.832 64.069 61.300 -0.105 0.000 1.365 119 I CB -0.227 37.690 38.000 -0.138 0.000 1.051 119 I HN 0.955 nan 8.210 nan 0.000 0.420 120 T N -3.443 110.964 114.554 -0.245 0.000 2.977 120 T HA -0.070 4.280 4.350 0.000 0.000 0.271 120 T C 1.741 176.389 174.700 -0.086 0.000 1.105 120 T CA 1.440 63.416 62.100 -0.206 0.000 1.116 120 T CB -0.609 68.132 68.868 -0.211 0.000 0.878 120 T HN 0.303 nan 8.240 nan 0.000 0.509 121 S N 1.200 116.865 115.700 -0.058 0.000 2.575 121 S HA 0.238 4.708 4.470 0.000 0.000 0.215 121 S C 1.365 175.933 174.600 -0.053 0.000 0.966 121 S CA -0.362 57.816 58.200 -0.038 0.000 0.911 121 S CB -0.062 63.119 63.200 -0.032 0.000 0.780 121 S HN 0.596 nan 8.310 nan 0.000 0.514 122 N N 0.275 118.940 118.700 -0.060 0.000 2.272 122 N HA 0.049 4.789 4.740 0.000 0.000 0.228 122 N C -0.667 174.814 175.510 -0.048 0.000 1.206 122 N CA 0.112 53.130 53.050 -0.052 0.000 0.855 122 N CB 0.667 39.127 38.487 -0.044 0.000 1.248 122 N HN 0.223 nan 8.380 nan 0.000 0.476 123 D N 1.932 122.295 120.400 -0.062 0.000 2.344 123 D HA 0.132 4.772 4.640 0.000 0.000 0.239 123 D C 1.625 177.892 176.300 -0.057 0.000 1.064 123 D CA -0.364 53.602 54.000 -0.056 0.000 0.829 123 D CB 2.545 43.305 40.800 -0.067 0.000 1.129 123 D HN -0.144 nan 8.370 nan 0.000 0.506 124 V N 2.288 122.179 119.914 -0.039 0.000 2.469 124 V HA -0.187 3.933 4.120 0.000 0.000 0.251 124 V C 1.624 177.699 176.094 -0.032 0.000 1.064 124 V CA 1.385 63.666 62.300 -0.031 0.000 1.066 124 V CB -0.676 31.136 31.823 -0.020 0.000 0.667 124 V HN 0.527 nan 8.190 nan 0.000 0.461 125 E N 1.057 121.236 120.200 -0.034 0.000 2.481 125 E HA 0.293 4.643 4.350 0.000 0.000 0.195 125 E C 1.220 177.793 176.600 -0.046 0.000 1.047 125 E CA 0.497 56.880 56.400 -0.028 0.000 0.867 125 E CB 0.046 29.735 29.700 -0.019 0.000 0.858 125 E HN 0.696 nan 8.360 nan 0.000 0.513 126 A N 1.862 124.631 122.820 -0.086 0.000 2.807 126 A HA 0.245 4.565 4.320 0.000 0.000 0.307 126 A C -0.003 177.488 177.584 -0.156 0.000 1.532 126 A CA -0.262 51.675 52.037 -0.166 0.000 1.215 126 A CB -0.604 18.246 19.000 -0.250 0.000 1.127 126 A HN 0.103 nan 8.150 nan 0.000 0.543 127 I N 3.616 124.141 120.570 -0.076 0.000 2.471 127 I HA 0.131 4.301 4.170 0.000 0.000 0.286 127 I C -1.891 174.233 176.117 0.011 0.000 1.079 127 I CA -1.706 59.586 61.300 -0.015 0.000 1.398 127 I CB 1.119 39.135 38.000 0.028 0.000 1.403 127 I HN 0.379 nan 8.210 nan 0.000 0.530 128 P HA 0.004 nan 4.420 nan 0.000 0.262 128 P C -0.905 176.508 177.300 0.189 0.000 1.182 128 P CA 0.319 63.489 63.100 0.117 0.000 0.761 128 P CB 0.350 32.162 31.700 0.187 0.000 0.795 129 T N 3.729 118.380 114.554 0.163 0.000 2.928 129 T HA 0.518 4.868 4.350 0.000 0.000 0.296 129 T C -0.896 173.738 174.700 -0.109 0.000 1.000 129 T CA -0.162 62.015 62.100 0.129 0.000 0.989 129 T CB 0.391 69.339 68.868 0.134 0.000 1.005 129 T HN 0.009 nan 8.240 nan 0.000 0.442 130 F N 2.247 122.233 119.950 0.061 0.000 2.482 130 F HA 0.542 5.069 4.527 0.000 0.000 0.331 130 F C 0.450 176.263 175.800 0.021 0.000 1.115 130 F CA -0.932 57.092 58.000 0.040 0.000 0.955 130 F CB 1.830 40.852 39.000 0.037 0.000 1.136 130 F HN 0.217 nan 8.300 nan 0.000 0.452 131 K N 2.105 122.574 120.400 0.115 0.000 2.185 131 K HA 0.372 4.692 4.320 0.000 0.000 0.269 131 K C -0.456 176.208 176.600 0.105 0.000 0.987 131 K CA -0.455 55.878 56.287 0.077 0.000 0.865 131 K CB 1.218 33.724 32.500 0.009 0.000 1.090 131 K HN 0.619 nan 8.250 nan 0.000 0.450 132 T N 4.551 119.156 114.554 0.085 0.000 2.902 132 T HA -0.007 4.343 4.350 0.000 0.000 0.301 132 T C 0.940 175.670 174.700 0.049 0.000 1.012 132 T CA -0.118 62.023 62.100 0.068 0.000 1.151 132 T CB 0.602 69.498 68.868 0.047 0.000 0.946 132 T HN 0.458 nan 8.240 nan 0.000 0.542 133 L N 3.708 124.960 121.223 0.049 0.000 2.347 133 L HA 0.306 4.646 4.340 0.000 0.000 0.196 133 L C 1.268 178.154 176.870 0.025 0.000 1.072 133 L CA 1.114 55.975 54.840 0.035 0.000 0.817 133 L CB 0.116 42.200 42.059 0.042 0.000 1.029 133 L HN 0.825 nan 8.230 nan 0.000 0.478 134 T N -4.144 110.425 114.554 0.025 0.000 2.876 134 T HA 0.346 4.696 4.350 0.000 0.000 0.289 134 T C 0.479 175.189 174.700 0.017 0.000 1.014 134 T CA -0.570 61.541 62.100 0.018 0.000 0.986 134 T CB 1.593 70.470 68.868 0.015 0.000 1.021 134 T HN 0.168 nan 8.240 nan 0.000 0.458 135 E N 0.917 121.125 120.200 0.012 0.000 2.216 135 E HA -0.022 4.328 4.350 0.000 0.000 0.192 135 E C 1.661 178.265 176.600 0.007 0.000 0.988 135 E CA 0.694 57.100 56.400 0.010 0.000 0.834 135 E CB 0.201 29.905 29.700 0.007 0.000 0.772 135 E HN 0.632 nan 8.360 nan 0.000 0.479 136 K N 0.710 121.114 120.400 0.007 0.000 1.986 136 K HA 0.002 4.322 4.320 0.000 0.000 0.215 136 K C -1.366 175.236 176.600 0.003 0.000 1.033 136 K CA 0.459 56.748 56.287 0.004 0.000 0.962 136 K CB -1.202 31.300 32.500 0.005 0.000 0.755 136 K HN 0.105 nan 8.250 nan 0.000 0.444 137 P HA 0.112 nan 4.420 nan 0.000 0.282 137 P C -0.987 176.317 177.300 0.006 0.000 1.274 137 P CA -0.282 62.820 63.100 0.004 0.000 0.770 137 P CB 0.577 32.280 31.700 0.005 0.000 0.867 138 L N 4.640 125.866 121.223 0.004 0.000 2.433 138 L HA 0.179 4.519 4.340 0.000 0.000 0.275 138 L C -0.015 176.861 176.870 0.008 0.000 1.128 138 L CA 0.732 55.576 54.840 0.006 0.000 0.875 138 L CB -0.174 41.886 42.059 0.000 0.000 1.171 138 L HN 0.212 nan 8.230 nan 0.000 0.463 139 K N 6.928 127.340 120.400 0.020 0.000 2.324 139 K HA 0.556 4.876 4.320 0.000 0.000 0.253 139 K C -0.960 175.674 176.600 0.056 0.000 0.932 139 K CA -0.495 55.811 56.287 0.032 0.000 0.799 139 K CB 2.217 34.739 32.500 0.036 0.000 1.154 139 K HN 0.640 nan 8.250 nan 0.000 0.425 140 M N 1.444 121.094 119.600 0.084 0.000 2.591 140 M HA 0.475 4.955 4.480 0.000 0.000 0.306 140 M C -0.315 176.171 176.300 0.309 0.000 1.190 140 M CA -0.813 54.589 55.300 0.171 0.000 0.889 140 M CB 2.834 35.528 32.600 0.157 0.000 1.728 140 M HN 0.260 nan 8.290 nan 0.000 0.458 141 R N 0.720 121.414 120.500 0.323 0.000 2.561 141 R HA 0.409 4.749 4.340 0.000 0.000 0.297 141 R C -1.255 175.008 176.300 -0.063 0.000 0.969 141 R CA -0.506 55.719 56.100 0.209 0.000 0.879 141 R CB 1.959 32.300 30.300 0.067 0.000 1.178 141 R HN 0.946 nan 8.270 nan 0.000 0.445 142 C N 4.013 123.049 119.300 -0.441 0.000 2.592 142 C HA 0.031 4.491 4.460 0.000 0.000 0.408 142 C C 1.505 176.272 174.990 -0.371 0.000 1.436 142 C CA 0.244 58.746 59.018 -0.859 0.000 1.595 142 C CB -0.466 26.913 27.740 -0.601 0.000 2.487 142 C HN 0.850 nan 8.230 nan 0.000 0.610 143 E N 2.751 122.729 120.200 -0.370 0.000 2.347 143 E HA -0.119 4.231 4.350 0.000 0.000 0.196 143 E C 0.621 176.933 176.600 -0.480 0.000 1.008 143 E CA 1.357 57.535 56.400 -0.371 0.000 0.852 143 E CB 0.119 29.562 29.700 -0.430 0.000 0.783 143 E HN 0.933 nan 8.360 nan 0.000 0.505 144 Y N -0.665 119.539 120.300 -0.159 0.000 2.343 144 Y HA -0.070 4.480 4.550 0.000 0.000 0.294 144 Y C 2.450 178.307 175.900 -0.072 0.000 1.122 144 Y CA 0.836 58.878 58.100 -0.096 0.000 1.173 144 Y CB 0.119 38.527 38.460 -0.087 0.000 1.077 144 Y HN 0.234 nan 8.280 nan 0.000 0.542 145 C N -2.266 117.074 119.300 0.066 0.000 3.491 145 C HA 0.413 4.873 4.460 0.000 0.000 0.298 145 C C 0.391 175.387 174.990 0.010 0.000 1.424 145 C CA -0.453 58.590 59.018 0.042 0.000 1.772 145 C CB 0.294 28.075 27.740 0.068 0.000 2.447 145 C HN 0.462 nan 8.230 nan 0.000 0.670 146 E N 0.288 120.471 120.200 -0.029 0.000 3.496 146 E HA -0.164 4.186 4.350 0.000 0.000 0.300 146 E C 0.120 176.738 176.600 0.030 0.000 0.877 146 E CA 1.587 57.979 56.400 -0.014 0.000 1.050 146 E CB -2.644 27.052 29.700 -0.007 0.000 1.532 146 E HN 0.739 nan 8.360 nan 0.000 0.447 147 T N 1.205 115.792 114.554 0.054 0.000 2.916 147 T HA 0.330 4.680 4.350 0.000 0.000 0.303 147 T C 1.112 175.924 174.700 0.187 0.000 1.025 147 T CA 0.107 62.277 62.100 0.117 0.000 1.142 147 T CB 0.548 69.506 68.868 0.150 0.000 0.947 147 T HN 0.085 nan 8.240 nan 0.000 0.544 148 I N 4.531 125.194 120.570 0.156 0.000 2.385 148 I HA 0.494 4.664 4.170 0.000 0.000 0.294 148 I C 0.275 176.478 176.117 0.143 0.000 0.988 148 I CA -0.829 60.568 61.300 0.162 0.000 1.265 148 I CB 1.164 39.221 38.000 0.095 0.000 1.388 148 I HN 0.567 nan 8.210 nan 0.000 0.480 149 I N 2.118 122.758 120.570 0.116 0.000 2.646 149 I HA 0.630 4.800 4.170 0.000 0.000 0.299 149 I C -1.180 174.927 176.117 -0.016 0.000 1.036 149 I CA -0.796 60.504 61.300 0.000 0.000 1.074 149 I CB 2.043 39.958 38.000 -0.143 0.000 1.258 149 I HN 0.430 nan 8.210 nan 0.000 0.430 150 D N 2.477 122.862 120.400 -0.024 0.000 2.494 150 D HA 0.231 4.871 4.640 0.000 0.000 0.259 150 D C 0.681 176.961 176.300 -0.033 0.000 1.109 150 D CA -0.496 53.494 54.000 -0.017 0.000 1.040 150 D CB 1.008 41.805 40.800 -0.005 0.000 1.175 150 D HN 0.700 nan 8.370 nan 0.000 0.584 151 E N -0.372 119.815 120.200 -0.022 0.000 2.118 151 E HA -0.218 4.132 4.350 0.000 0.000 0.195 151 E C 1.287 177.871 176.600 -0.027 0.000 0.992 151 E CA 1.499 57.884 56.400 -0.025 0.000 0.804 151 E CB -0.242 29.450 29.700 -0.014 0.000 0.741 151 E HN 0.413 nan 8.360 nan 0.000 0.458 152 N N 0.471 119.158 118.700 -0.021 0.000 2.120 152 N HA -0.151 4.589 4.740 0.000 0.000 0.188 152 N C 1.629 177.122 175.510 -0.029 0.000 1.024 152 N CA 1.115 54.153 53.050 -0.020 0.000 0.852 152 N CB -0.244 38.236 38.487 -0.012 0.000 1.003 152 N HN 0.277 nan 8.380 nan 0.000 0.424 153 E N 0.544 120.720 120.200 -0.039 0.000 2.107 153 E HA -0.019 4.331 4.350 0.000 0.000 0.191 153 E C 2.061 178.616 176.600 -0.075 0.000 0.982 153 E CA 0.281 56.650 56.400 -0.052 0.000 0.809 153 E CB 0.015 29.680 29.700 -0.058 0.000 0.756 153 E HN 0.315 nan 8.360 nan 0.000 0.459 154 I N 0.757 121.275 120.570 -0.088 0.000 2.099 154 I HA -0.341 3.829 4.170 0.000 0.000 0.239 154 I C 2.697 178.776 176.117 -0.063 0.000 1.066 154 I CA 1.220 62.460 61.300 -0.100 0.000 1.324 154 I CB -0.229 37.715 38.000 -0.094 0.000 1.037 154 I HN 0.162 nan 8.210 nan 0.000 0.401 155 M N -0.060 119.515 119.600 -0.042 0.000 2.175 155 M HA -0.146 4.334 4.480 0.000 0.000 0.264 155 M C 2.459 178.747 176.300 -0.021 0.000 1.063 155 M CA 1.865 57.150 55.300 -0.025 0.000 1.119 155 M CB -0.583 32.008 32.600 -0.016 0.000 1.377 155 M HN 0.389 nan 8.290 nan 0.000 0.415 156 S N -0.482 115.203 115.700 -0.024 0.000 2.527 156 S HA -0.044 4.426 4.470 0.000 0.000 0.222 156 S C 1.575 176.163 174.600 -0.021 0.000 0.985 156 S CA 0.315 58.504 58.200 -0.018 0.000 0.921 156 S CB -0.158 63.033 63.200 -0.014 0.000 0.772 156 S HN 0.500 nan 8.310 nan 0.000 0.529 157 Q N 0.392 120.172 119.800 -0.034 0.000 2.119 157 Q HA 0.095 4.435 4.340 0.000 0.000 0.201 157 Q C 1.869 177.858 176.000 -0.019 0.000 0.972 157 Q CA 1.591 57.374 55.803 -0.033 0.000 0.847 157 Q CB -0.212 28.492 28.738 -0.056 0.000 0.903 157 Q HN 0.646 nan 8.270 nan 0.000 0.433 158 I N -0.040 120.519 120.570 -0.017 0.000 2.731 158 I HA -0.134 4.036 4.170 0.000 0.000 0.260 158 I C 1.434 177.558 176.117 0.011 0.000 1.138 158 I CA 0.476 61.774 61.300 -0.003 0.000 1.461 158 I CB 0.187 38.183 38.000 -0.007 0.000 1.128 158 I HN 0.104 nan 8.210 nan 0.000 0.438 159 L N 1.118 122.347 121.223 0.009 0.000 2.693 159 L HA 0.204 4.544 4.340 0.000 0.000 0.242 159 L C 0.839 177.718 176.870 0.015 0.000 1.157 159 L CA -0.241 54.611 54.840 0.020 0.000 0.929 159 L CB -0.990 41.079 42.059 0.017 0.000 1.103 159 L HN 0.204 nan 8.230 nan 0.000 0.430 160 G N 0.000 108.805 108.800 0.008 0.000 5.446 160 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 160 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 160 G CA 0.000 45.102 45.100 0.003 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925