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 3fyf_1_A DATA FIRST_RESID 33 DATA SEQUENCE EAWKKERQEK KALEAQQDSV SYVQAINALK NGSFVLEADN VVFRNGIMRF DATA SEQUENCE VSSNTNYVEV NDGQGIIQTA FTNFVYNXXX XXXXGVTVQG NVNGISMRQD DATA SEQUENCE KDGNVYYNYG INGIAVSATV SIVLTGGTNQ ASVTINPNFS GNTLTMNGYL DATA SEQUENCE VPYNEG 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.626 176.600 0.043 0.000 1.382 33 E CA 0.000 56.422 56.400 0.036 0.000 0.976 33 E CB 0.000 29.719 29.700 0.032 0.000 0.812 34 A N 1.270 124.137 122.820 0.079 0.000 1.884 34 A HA 0.022 4.342 4.320 0.000 0.000 0.212 34 A C 1.676 179.348 177.584 0.146 0.000 1.265 34 A CA 0.693 52.790 52.037 0.100 0.000 0.626 34 A CB -0.643 18.424 19.000 0.113 0.000 0.943 34 A HN 0.449 nan 8.150 nan 0.000 0.466 35 W N 0.899 122.198 121.300 -0.001 0.000 2.539 35 W HA 0.124 4.784 4.660 0.000 0.000 0.281 35 W C 0.167 176.685 176.519 -0.001 0.000 1.220 35 W CA 1.048 58.392 57.345 -0.001 0.000 1.332 35 W CB 0.082 29.541 29.460 -0.001 0.000 1.095 35 W HN 0.176 nan 8.180 nan 0.000 0.571 36 K N 1.328 121.771 120.400 0.072 0.000 3.041 36 K HA 0.066 4.386 4.320 0.000 0.000 0.243 36 K C 0.829 177.393 176.600 -0.060 0.000 1.167 36 K CA 0.181 56.457 56.287 -0.019 0.000 1.235 36 K CB 0.288 32.843 32.500 0.091 0.000 1.205 36 K HN 0.040 nan 8.250 nan 0.000 0.448 37 K N -0.537 119.798 120.400 -0.109 0.000 2.585 37 K HA 0.019 4.339 4.320 0.000 0.000 0.210 37 K C 1.240 177.761 176.600 -0.131 0.000 1.504 37 K CA 0.014 56.248 56.287 -0.089 0.000 1.029 37 K CB 0.678 33.150 32.500 -0.047 0.000 1.332 37 K HN 0.072 nan 8.250 nan 0.000 0.569 38 E N 1.271 121.350 120.200 -0.201 0.000 2.216 38 E HA -0.049 4.301 4.350 0.000 0.000 0.192 38 E C 1.886 178.317 176.600 -0.282 0.000 0.988 38 E CA 0.498 56.761 56.400 -0.229 0.000 0.834 38 E CB 0.422 29.960 29.700 -0.269 0.000 0.772 38 E HN 0.014 nan 8.360 nan 0.000 0.479 39 R N 0.514 120.789 120.500 -0.376 0.000 2.153 39 R HA -0.038 4.302 4.340 0.000 0.000 0.218 39 R C 1.955 178.150 176.300 -0.175 0.000 1.072 39 R CA 0.845 56.746 56.100 -0.330 0.000 0.990 39 R CB 0.057 30.107 30.300 -0.416 0.000 0.889 39 R HN 0.335 nan 8.270 nan 0.000 0.452 40 Q N -0.327 119.389 119.800 -0.140 0.000 2.172 40 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 40 Q C 1.595 177.549 176.000 -0.076 0.000 0.964 40 Q CA 1.119 56.871 55.803 -0.085 0.000 0.855 40 Q CB 0.154 28.852 28.738 -0.065 0.000 0.918 40 Q HN 0.417 nan 8.270 nan 0.000 0.444 41 E N 0.709 120.855 120.200 -0.090 0.000 2.152 41 E HA -0.131 4.219 4.350 0.000 0.000 0.192 41 E C 1.678 178.236 176.600 -0.070 0.000 0.983 41 E CA 0.633 56.989 56.400 -0.073 0.000 0.818 41 E CB 0.112 29.767 29.700 -0.075 0.000 0.758 41 E HN 0.101 nan 8.360 nan 0.000 0.467 42 K N 1.264 121.610 120.400 -0.089 0.000 2.296 42 K HA -0.083 4.237 4.320 0.000 0.000 0.200 42 K C 2.033 178.599 176.600 -0.057 0.000 1.048 42 K CA 0.582 56.823 56.287 -0.077 0.000 0.966 42 K CB 0.201 32.642 32.500 -0.100 0.000 0.754 42 K HN -0.120 nan 8.250 nan 0.000 0.466 43 K N 0.084 120.450 120.400 -0.057 0.000 2.057 43 K HA -0.072 4.248 4.320 0.000 0.000 0.206 43 K C 1.828 178.410 176.600 -0.030 0.000 1.050 43 K CA 1.200 57.464 56.287 -0.039 0.000 0.935 43 K CB -0.064 32.413 32.500 -0.038 0.000 0.715 43 K HN 0.141 nan 8.250 nan 0.000 0.439 44 A N 0.803 123.602 122.820 -0.034 0.000 2.014 44 A HA -0.056 4.264 4.320 0.000 0.000 0.218 44 A C 1.937 179.507 177.584 -0.023 0.000 1.163 44 A CA 0.846 52.867 52.037 -0.027 0.000 0.652 44 A CB -0.293 18.690 19.000 -0.029 0.000 0.808 44 A HN 0.271 nan 8.150 nan 0.000 0.449 45 L N -0.519 120.688 121.223 -0.028 0.000 2.156 45 L HA -0.081 4.259 4.340 0.000 0.000 0.208 45 L C 2.379 179.238 176.870 -0.018 0.000 1.095 45 L CA 1.877 56.703 54.840 -0.023 0.000 0.770 45 L CB -0.294 41.748 42.059 -0.029 0.000 0.914 45 L HN 0.555 nan 8.230 nan 0.000 0.439 46 E N -0.529 119.660 120.200 -0.019 0.000 2.107 46 E HA -0.165 4.185 4.350 0.000 0.000 0.191 46 E C 2.120 178.718 176.600 -0.004 0.000 0.982 46 E CA 0.824 57.217 56.400 -0.011 0.000 0.809 46 E CB 0.020 29.713 29.700 -0.011 0.000 0.756 46 E HN 0.465 nan 8.360 nan 0.000 0.459 47 A N 0.507 123.322 122.820 -0.009 0.000 2.172 47 A HA -0.162 4.158 4.320 0.000 0.000 0.216 47 A C 1.923 179.504 177.584 -0.006 0.000 1.154 47 A CA 1.080 53.111 52.037 -0.009 0.000 0.701 47 A CB -0.216 18.774 19.000 -0.016 0.000 0.789 47 A HN 0.288 nan 8.150 nan 0.000 0.465 48 Q N -1.128 118.669 119.800 -0.004 0.000 2.259 48 Q HA -0.031 4.309 4.340 0.000 0.000 0.201 48 Q C 2.095 178.101 176.000 0.011 0.000 0.938 48 Q CA 0.705 56.510 55.803 0.002 0.000 0.872 48 Q CB 0.001 28.738 28.738 -0.002 0.000 0.971 48 Q HN 0.761 nan 8.270 nan 0.000 0.494 49 Q N 0.223 120.027 119.800 0.006 0.000 2.119 49 Q HA -0.171 4.170 4.340 0.000 0.000 0.201 49 Q C 1.264 177.280 176.000 0.027 0.000 0.972 49 Q CA 1.334 57.143 55.803 0.010 0.000 0.847 49 Q CB 0.174 28.910 28.738 -0.003 0.000 0.903 49 Q HN 0.366 nan 8.270 nan 0.000 0.433 50 D N -0.376 120.042 120.400 0.030 0.000 2.117 50 D HA -0.121 4.519 4.640 0.000 0.000 0.197 50 D C 1.909 178.253 176.300 0.074 0.000 0.987 50 D CA 1.024 55.054 54.000 0.051 0.000 0.829 50 D CB -0.237 40.582 40.800 0.031 0.000 0.961 50 D HN 0.028 nan 8.370 nan 0.000 0.460 51 S N -0.505 115.228 115.700 0.055 0.000 2.383 51 S HA -0.090 4.380 4.470 0.000 0.000 0.227 51 S C 2.080 176.762 174.600 0.137 0.000 1.026 51 S CA 0.604 58.858 58.200 0.090 0.000 0.981 51 S CB -0.143 63.085 63.200 0.047 0.000 0.818 51 S HN 0.018 nan 8.310 nan 0.000 0.472 52 V N 1.212 121.175 119.914 0.081 0.000 2.307 52 V HA -0.104 4.016 4.120 0.000 0.000 0.245 52 V C 2.590 178.723 176.094 0.065 0.000 1.045 52 V CA 2.116 64.452 62.300 0.061 0.000 1.024 52 V CB -0.928 30.914 31.823 0.032 0.000 0.651 52 V HN 0.460 nan 8.190 nan 0.000 0.449 53 S N -1.218 114.528 115.700 0.075 0.000 2.399 53 S HA -0.222 4.249 4.470 0.000 0.000 0.231 53 S C 1.826 176.491 174.600 0.107 0.000 1.022 53 S CA 1.722 59.969 58.200 0.077 0.000 0.983 53 S CB -0.439 62.810 63.200 0.082 0.000 0.803 53 S HN 0.719 nan 8.310 nan 0.000 0.480 54 Y N 2.320 122.624 120.300 0.006 0.000 2.200 54 Y HA -0.122 4.429 4.550 0.000 0.000 0.290 54 Y C 2.083 177.975 175.900 -0.013 0.000 1.137 54 Y CA 0.970 59.066 58.100 -0.006 0.000 1.163 54 Y CB -0.526 37.930 38.460 -0.007 0.000 0.988 54 Y HN 0.043 nan 8.280 nan 0.000 0.518 55 V N 0.666 120.515 119.914 -0.108 0.000 2.358 55 V HA -0.307 3.813 4.120 0.000 0.000 0.246 55 V C 2.216 178.223 176.094 -0.145 0.000 1.047 55 V CA 2.213 64.402 62.300 -0.184 0.000 1.035 55 V CB -0.745 31.052 31.823 -0.045 0.000 0.658 55 V HN 0.425 nan 8.190 nan 0.000 0.452 56 Q N -0.104 119.653 119.800 -0.071 0.000 2.124 56 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 56 Q C 2.434 178.395 176.000 -0.066 0.000 0.977 56 Q CA 1.725 57.500 55.803 -0.047 0.000 0.850 56 Q CB -0.393 28.339 28.738 -0.009 0.000 0.901 56 Q HN 0.682 nan 8.270 nan 0.000 0.429 57 A N 0.956 123.722 122.820 -0.089 0.000 1.877 57 A HA -0.169 4.152 4.320 0.000 0.000 0.216 57 A C 2.024 179.483 177.584 -0.208 0.000 1.186 57 A CA 1.046 53.012 52.037 -0.119 0.000 0.620 57 A CB -0.597 18.352 19.000 -0.084 0.000 0.822 57 A HN 0.303 nan 8.150 nan 0.000 0.443 58 I N 0.106 120.500 120.570 -0.292 0.000 2.226 58 I HA -0.251 3.919 4.170 0.000 0.000 0.245 58 I C 1.965 177.971 176.117 -0.184 0.000 1.100 58 I CA 1.207 62.328 61.300 -0.298 0.000 1.374 58 I CB -0.433 37.303 38.000 -0.441 0.000 1.057 58 I HN 0.369 nan 8.210 nan 0.000 0.413 59 N N 1.103 119.719 118.700 -0.141 0.000 2.188 59 N HA -0.100 4.640 4.740 0.000 0.000 0.184 59 N C 1.877 177.359 175.510 -0.047 0.000 1.018 59 N CA 1.471 54.475 53.050 -0.076 0.000 0.858 59 N CB -0.255 38.199 38.487 -0.054 0.000 0.989 59 N HN 0.318 nan 8.380 nan 0.000 0.426 60 A N 1.328 124.119 122.820 -0.047 0.000 1.898 60 A HA -0.022 4.299 4.320 0.000 0.000 0.216 60 A C 2.389 179.995 177.584 0.036 0.000 1.181 60 A CA 0.813 52.865 52.037 0.026 0.000 0.620 60 A CB -0.642 18.396 19.000 0.064 0.000 0.819 60 A HN 0.175 nan 8.150 nan 0.000 0.442 61 L N -0.962 120.134 121.223 -0.212 0.000 2.056 61 L HA -0.168 4.172 4.340 0.000 0.000 0.207 61 L C 2.602 179.380 176.870 -0.154 0.000 1.078 61 L CA 1.776 56.308 54.840 -0.513 0.000 0.749 61 L CB -0.366 41.211 42.059 -0.804 0.000 0.901 61 L HN 0.343 nan 8.230 nan 0.000 0.433 62 K N 0.588 120.957 120.400 -0.052 0.000 2.057 62 K HA -0.146 4.175 4.320 0.000 0.000 0.207 62 K C 1.717 178.353 176.600 0.061 0.000 1.049 62 K CA 1.431 57.743 56.287 0.041 0.000 0.931 62 K CB -0.111 32.393 32.500 0.007 0.000 0.714 62 K HN 0.187 nan 8.250 nan 0.000 0.440 63 N N -0.092 118.633 118.700 0.041 0.000 2.515 63 N HA 0.021 4.761 4.740 0.000 0.000 0.185 63 N C 0.451 175.985 175.510 0.041 0.000 1.109 63 N CA 1.130 54.202 53.050 0.036 0.000 0.903 63 N CB 0.253 38.753 38.487 0.021 0.000 0.969 63 N HN 0.434 nan 8.380 nan 0.000 0.450 64 G N 0.361 109.220 108.800 0.098 0.000 2.221 64 G HA2 -0.246 3.714 3.960 0.000 0.000 0.265 64 G HA3 -0.246 3.714 3.960 0.000 0.000 0.265 64 G C -0.172 174.663 174.900 -0.108 0.000 1.041 64 G CA 0.591 45.734 45.100 0.072 0.000 0.807 64 G HN 0.384 nan 8.290 nan 0.000 0.502 65 S N -0.301 115.387 115.700 -0.020 0.000 2.496 65 S HA 0.771 5.241 4.470 0.000 0.000 0.221 65 S C -0.445 174.200 174.600 0.075 0.000 1.260 65 S CA -0.189 57.936 58.200 -0.125 0.000 1.181 65 S CB 0.080 63.245 63.200 -0.059 0.000 1.136 65 S HN 1.508 nan 8.310 nan 0.000 0.467 66 F N 1.586 121.546 119.950 0.016 0.000 2.741 66 F HA 0.871 5.398 4.527 0.001 0.000 0.313 66 F C -1.399 174.494 175.800 0.154 0.000 1.153 66 F CA -1.224 56.810 58.000 0.057 0.000 0.931 66 F CB 1.142 40.102 39.000 -0.067 0.000 1.335 66 F HN 0.162 nan 8.300 nan 0.000 0.460 67 V N 2.251 122.400 119.914 0.392 0.000 2.851 67 V HA 0.685 4.805 4.120 0.000 0.000 0.307 67 V C -2.064 174.214 176.094 0.308 0.000 1.129 67 V CA -0.800 61.685 62.300 0.308 0.000 0.932 67 V CB 1.992 33.898 31.823 0.140 0.000 1.024 67 V HN 1.045 nan 8.190 nan 0.000 0.426 68 L N 6.446 127.863 121.223 0.324 0.000 2.280 68 L HA 0.634 4.974 4.340 0.000 0.000 0.287 68 L C 0.145 177.160 176.870 0.241 0.000 1.023 68 L CA -0.141 54.845 54.840 0.244 0.000 0.819 68 L CB 1.341 43.525 42.059 0.208 0.000 1.212 68 L HN 0.799 nan 8.230 nan 0.000 0.420 69 E N 5.036 125.359 120.200 0.206 0.000 2.105 69 E HA 0.435 4.785 4.350 0.000 0.000 0.285 69 E C -0.365 176.356 176.600 0.202 0.000 1.055 69 E CA -0.682 55.841 56.400 0.204 0.000 0.843 69 E CB 1.189 30.980 29.700 0.151 0.000 1.067 69 E HN 0.658 nan 8.360 nan 0.000 0.398 70 A N 3.461 126.402 122.820 0.202 0.000 2.492 70 A HA -0.020 4.300 4.320 0.000 0.000 0.254 70 A C 0.550 178.242 177.584 0.181 0.000 1.091 70 A CA -0.166 51.968 52.037 0.162 0.000 0.768 70 A CB 0.288 19.377 19.000 0.148 0.000 1.028 70 A HN 0.794 nan 8.150 nan 0.000 0.498 71 D N 1.689 122.193 120.400 0.174 0.000 2.201 71 D HA -0.047 4.593 4.640 0.000 0.000 0.209 71 D C 0.495 176.962 176.300 0.280 0.000 0.961 71 D CA 1.437 55.577 54.000 0.233 0.000 0.861 71 D CB 0.110 41.054 40.800 0.241 0.000 0.997 71 D HN 0.758 nan 8.370 nan 0.000 0.486 72 N N -0.552 118.245 118.700 0.162 0.000 2.416 72 N HA 0.350 5.090 4.740 0.000 0.000 0.276 72 N C -1.179 174.294 175.510 -0.063 0.000 1.261 72 N CA -0.755 52.313 53.050 0.030 0.000 0.790 72 N CB 2.366 40.728 38.487 -0.208 0.000 1.554 72 N HN -0.049 nan 8.380 nan 0.000 0.481 73 V N -2.076 117.748 119.914 -0.150 0.000 2.656 73 V HA 0.712 4.832 4.120 0.000 0.000 0.307 73 V C -0.590 175.234 176.094 -0.450 0.000 1.051 73 V CA -0.751 61.366 62.300 -0.305 0.000 0.893 73 V CB 1.347 32.938 31.823 -0.386 0.000 0.999 73 V HN 0.463 nan 8.190 nan 0.000 0.426 74 V N 5.045 124.687 119.914 -0.452 0.000 2.448 74 V HA 0.576 4.696 4.120 0.000 0.000 0.295 74 V C -0.365 175.484 176.094 -0.408 0.000 1.025 74 V CA -0.196 61.904 62.300 -0.334 0.000 0.859 74 V CB 1.215 32.927 31.823 -0.186 0.000 0.988 74 V HN 0.805 nan 8.190 nan 0.000 0.431 75 F N 2.432 122.306 119.950 -0.126 0.000 2.410 75 F HA 0.587 5.114 4.527 0.000 0.000 0.324 75 F C 1.813 177.580 175.800 -0.055 0.000 1.093 75 F CA -0.131 57.820 58.000 -0.081 0.000 1.028 75 F CB 0.643 39.586 39.000 -0.095 0.000 1.309 75 F HN 0.493 nan 8.300 nan 0.000 0.499 76 R N 0.921 121.536 120.500 0.191 0.000 2.081 76 R HA -0.165 4.175 4.340 0.000 0.000 0.235 76 R C 1.111 177.450 176.300 0.065 0.000 1.131 76 R CA 1.912 58.066 56.100 0.090 0.000 0.960 76 R CB -1.857 28.494 30.300 0.086 0.000 0.856 76 R HN 0.728 nan 8.270 nan 0.000 0.436 77 N N -0.489 118.257 118.700 0.076 0.000 2.421 77 N HA 0.180 4.920 4.740 0.000 0.000 0.201 77 N C 1.162 176.684 175.510 0.019 0.000 1.198 77 N CA 0.787 53.857 53.050 0.034 0.000 0.838 77 N CB 0.091 38.588 38.487 0.017 0.000 1.011 77 N HN 0.786 nan 8.380 nan 0.000 0.463 78 G N -0.040 108.777 108.800 0.029 0.000 2.176 78 G HA2 -0.284 3.676 3.960 0.000 0.000 0.253 78 G HA3 -0.284 3.676 3.960 0.000 0.000 0.253 78 G C -0.053 174.836 174.900 -0.018 0.000 0.979 78 G CA 0.093 45.192 45.100 -0.001 0.000 0.641 78 G HN 0.434 nan 8.290 nan 0.000 0.530 79 I N 1.494 122.064 120.570 0.000 0.000 2.533 79 I HA 0.387 4.557 4.170 0.000 0.000 0.284 79 I C 0.812 176.927 176.117 -0.003 0.000 1.109 79 I CA -0.048 61.212 61.300 -0.067 0.000 1.412 79 I CB 0.838 38.712 38.000 -0.209 0.000 1.396 79 I HN 0.393 nan 8.210 nan 0.000 0.543 80 M N 8.049 127.568 119.600 -0.134 0.000 2.456 80 M HA 0.596 5.076 4.480 0.000 0.000 0.324 80 M C -1.030 175.108 176.300 -0.269 0.000 1.124 80 M CA -0.065 55.117 55.300 -0.198 0.000 0.959 80 M CB 1.816 34.257 32.600 -0.265 0.000 1.692 80 M HN 0.323 nan 8.290 nan 0.000 0.444 81 R N 3.061 123.423 120.500 -0.231 0.000 2.532 81 R HA 0.492 4.832 4.340 0.000 0.000 0.297 81 R C -1.909 174.333 176.300 -0.097 0.000 0.984 81 R CA -0.463 55.558 56.100 -0.130 0.000 0.884 81 R CB 1.155 31.488 30.300 0.054 0.000 1.182 81 R HN 0.848 nan 8.270 nan 0.000 0.442 82 F N 3.217 123.222 119.950 0.091 0.000 2.495 82 F HA 0.214 4.741 4.527 0.000 0.000 0.365 82 F C 1.056 176.949 175.800 0.156 0.000 1.090 82 F CA 0.079 58.141 58.000 0.102 0.000 1.235 82 F CB 0.818 39.865 39.000 0.078 0.000 1.119 82 F HN 0.182 nan 8.300 nan 0.000 0.562 83 V N -0.639 119.486 119.914 0.352 0.000 3.158 83 V HA 0.660 4.781 4.120 0.000 0.000 0.311 83 V C -0.346 175.880 176.094 0.220 0.000 1.181 83 V CA -1.045 61.428 62.300 0.288 0.000 1.054 83 V CB 1.542 33.557 31.823 0.320 0.000 1.085 83 V HN 0.582 nan 8.190 nan 0.000 0.446 84 S N 0.363 116.167 115.700 0.173 0.000 2.537 84 S HA 0.336 4.807 4.470 0.000 0.000 0.275 84 S C 1.299 175.991 174.600 0.153 0.000 1.272 84 S CA 0.126 58.408 58.200 0.137 0.000 1.050 84 S CB 1.093 64.352 63.200 0.098 0.000 0.961 84 S HN 1.576 nan 8.310 nan 0.000 0.496 85 S N 3.534 119.320 115.700 0.143 0.000 2.555 85 S HA -0.087 4.384 4.470 0.000 0.000 0.230 85 S C 0.963 175.660 174.600 0.162 0.000 0.978 85 S CA 0.836 59.133 58.200 0.162 0.000 0.934 85 S CB -0.566 62.715 63.200 0.136 0.000 0.766 85 S HN 0.855 nan 8.310 nan 0.000 0.533 86 N N 1.342 120.120 118.700 0.131 0.000 2.356 86 N HA 0.005 4.745 4.740 0.000 0.000 0.178 86 N C 1.169 176.833 175.510 0.255 0.000 1.075 86 N CA 0.916 54.032 53.050 0.111 0.000 0.889 86 N CB -0.611 37.897 38.487 0.034 0.000 0.999 86 N HN 0.576 nan 8.380 nan 0.000 0.464 87 T N -4.371 110.317 114.554 0.224 0.000 3.044 87 T HA 0.274 4.624 4.350 0.000 0.000 0.260 87 T C -0.019 174.738 174.700 0.095 0.000 1.019 87 T CA -0.504 61.690 62.100 0.157 0.000 0.921 87 T CB -0.103 68.787 68.868 0.036 0.000 1.053 87 T HN -0.020 nan 8.240 nan 0.000 0.533 88 N N 1.560 120.379 118.700 0.198 0.000 2.549 88 N HA 0.429 5.170 4.740 0.000 0.000 0.281 88 N C -1.813 173.837 175.510 0.233 0.000 1.084 88 N CA -0.417 52.706 53.050 0.122 0.000 0.862 88 N CB 2.306 40.898 38.487 0.175 0.000 1.333 88 N HN 0.559 nan 8.380 nan 0.000 0.523 89 Y N -1.243 119.120 120.300 0.105 0.000 2.713 89 Y HA 0.656 5.206 4.550 0.000 0.000 0.335 89 Y C -1.227 174.755 175.900 0.138 0.000 1.222 89 Y CA -1.293 56.877 58.100 0.116 0.000 1.061 89 Y CB 0.615 39.134 38.460 0.098 0.000 1.314 89 Y HN 0.048 nan 8.280 nan 0.000 0.453 90 V N -0.728 119.407 119.914 0.368 0.000 2.656 90 V HA 0.893 5.013 4.120 0.000 0.000 0.307 90 V C -1.180 175.143 176.094 0.382 0.000 1.051 90 V CA -0.879 61.621 62.300 0.334 0.000 0.893 90 V CB 1.455 33.472 31.823 0.324 0.000 0.999 90 V HN 0.972 nan 8.190 nan 0.000 0.426 91 E N 3.168 123.546 120.200 0.296 0.000 2.317 91 E HA 0.838 5.189 4.350 0.000 0.000 0.270 91 E C -1.676 174.820 176.600 -0.173 0.000 0.885 91 E CA -1.115 55.356 56.400 0.119 0.000 0.760 91 E CB 2.936 32.820 29.700 0.307 0.000 1.227 91 E HN 0.480 nan 8.360 nan 0.000 0.434 92 V N 1.857 121.374 119.914 -0.661 0.000 2.577 92 V HA 0.515 4.635 4.120 0.000 0.000 0.303 92 V C -1.062 174.568 176.094 -0.775 0.000 1.042 92 V CA -0.738 61.107 62.300 -0.759 0.000 0.872 92 V CB 1.713 32.875 31.823 -1.102 0.000 0.998 92 V HN 0.807 nan 8.190 nan 0.000 0.423 93 N N 2.308 120.619 118.700 -0.647 0.000 2.369 93 N HA 0.391 5.131 4.740 0.000 0.000 0.287 93 N C -0.626 174.645 175.510 -0.398 0.000 1.067 93 N CA -0.324 52.309 53.050 -0.694 0.000 0.888 93 N CB 1.791 39.453 38.487 -1.374 0.000 1.616 93 N HN 0.684 nan 8.380 nan 0.000 0.482 94 D N 2.964 123.198 120.400 -0.277 0.000 2.689 94 D HA -0.129 4.511 4.640 0.000 0.000 0.237 94 D C 0.810 177.033 176.300 -0.128 0.000 1.148 94 D CA 2.269 56.170 54.000 -0.165 0.000 0.656 94 D CB -1.065 39.650 40.800 -0.141 0.000 1.050 94 D HN 1.088 nan 8.370 nan 0.000 0.426 95 G N -0.820 107.902 108.800 -0.130 0.000 2.162 95 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 95 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 95 G C 0.185 175.032 174.900 -0.088 0.000 0.976 95 G CA 0.669 45.715 45.100 -0.090 0.000 0.655 95 G HN 0.566 nan 8.290 nan 0.000 0.533 96 Q N -0.690 119.033 119.800 -0.127 0.000 2.387 96 Q HA 0.643 4.983 4.340 0.000 0.000 0.273 96 Q C 0.026 175.948 176.000 -0.129 0.000 1.089 96 Q CA -0.297 55.448 55.803 -0.096 0.000 0.824 96 Q CB 2.395 31.089 28.738 -0.074 0.000 1.367 96 Q HN 0.555 nan 8.270 nan 0.000 0.443 97 G N 0.805 109.575 108.800 -0.050 0.000 2.660 97 G HA2 0.719 4.679 3.960 0.000 0.000 0.294 97 G HA3 0.719 4.679 3.960 0.000 0.000 0.294 97 G C -1.743 173.192 174.900 0.058 0.000 1.369 97 G CA -0.421 44.668 45.100 -0.018 0.000 0.912 97 G HN 0.537 nan 8.290 nan 0.000 0.479 98 I N 0.563 121.192 120.570 0.097 0.000 2.647 98 I HA 0.603 4.774 4.170 0.000 0.000 0.295 98 I C -1.216 174.969 176.117 0.114 0.000 1.078 98 I CA -1.410 59.957 61.300 0.111 0.000 1.048 98 I CB 2.080 40.157 38.000 0.128 0.000 1.239 98 I HN 0.339 nan 8.210 nan 0.000 0.421 99 I N 6.491 127.105 120.570 0.074 0.000 2.355 99 I HA 0.327 4.498 4.170 0.000 0.000 0.288 99 I C -0.727 175.342 176.117 -0.080 0.000 0.999 99 I CA -0.448 60.880 61.300 0.046 0.000 1.163 99 I CB 1.620 39.707 38.000 0.145 0.000 1.316 99 I HN 0.481 nan 8.210 nan 0.000 0.454 100 Q N 4.910 124.513 119.800 -0.329 0.000 2.331 100 Q HA 0.598 4.938 4.340 0.000 0.000 0.267 100 Q C -0.882 174.920 176.000 -0.331 0.000 1.006 100 Q CA -0.328 55.203 55.803 -0.453 0.000 0.818 100 Q CB 2.049 30.218 28.738 -0.949 0.000 1.276 100 Q HN 0.637 nan 8.270 nan 0.000 0.450 101 T N 1.640 116.062 114.554 -0.221 0.000 2.916 101 T HA 0.703 5.053 4.350 0.000 0.000 0.305 101 T C -0.366 174.218 174.700 -0.194 0.000 1.119 101 T CA 0.115 62.140 62.100 -0.124 0.000 1.008 101 T CB 1.229 70.086 68.868 -0.018 0.000 1.129 101 T HN 0.588 nan 8.240 nan 0.000 0.480 102 A N 2.819 125.462 122.820 -0.295 0.000 2.238 102 A HA 0.432 4.752 4.320 0.000 0.000 0.208 102 A C -0.215 176.952 177.584 -0.695 0.000 1.177 102 A CA 0.170 51.882 52.037 -0.541 0.000 0.804 102 A CB -0.527 18.078 19.000 -0.659 0.000 0.823 102 A HN 0.580 nan 8.150 nan 0.000 0.482 103 F N 0.231 120.144 119.950 -0.062 0.000 2.449 103 F HA 0.353 4.880 4.527 0.001 0.000 0.342 103 F C 0.465 176.175 175.800 -0.151 0.000 1.127 103 F CA -0.681 57.293 58.000 -0.044 0.000 0.975 103 F CB 1.303 40.409 39.000 0.178 0.000 1.146 103 F HN -0.193 nan 8.300 nan 0.000 0.444 104 T N 3.555 118.112 114.554 0.005 0.000 2.916 104 T HA 0.017 4.367 4.350 0.000 0.000 0.303 104 T C 0.757 175.462 174.700 0.009 0.000 1.025 104 T CA -0.039 62.034 62.100 -0.045 0.000 1.142 104 T CB 0.083 68.930 68.868 -0.035 0.000 0.947 104 T HN 0.674 nan 8.240 nan 0.000 0.544 105 N N 0.982 119.687 118.700 0.008 0.000 2.708 105 N HA -0.221 4.520 4.740 0.000 0.000 0.251 105 N C 0.007 175.716 175.510 0.333 0.000 1.123 105 N CA 0.728 53.874 53.050 0.161 0.000 0.739 105 N CB -1.347 37.215 38.487 0.124 0.000 1.113 105 N HN 0.819 nan 8.380 nan 0.000 0.561 106 F N -3.464 116.589 119.950 0.171 0.000 3.057 106 F HA -0.280 4.247 4.527 0.000 0.000 0.287 106 F C 0.160 176.162 175.800 0.337 0.000 0.834 106 F CA 0.547 58.693 58.000 0.243 0.000 1.147 106 F CB -1.736 37.346 39.000 0.137 0.000 1.245 106 F HN -0.059 nan 8.300 nan 0.000 0.509 107 V N -0.540 119.563 119.914 0.315 0.000 2.680 107 V HA 0.213 4.333 4.120 0.000 0.000 0.309 107 V C 0.831 176.787 176.094 -0.229 0.000 1.052 107 V CA -0.930 61.413 62.300 0.073 0.000 0.908 107 V CB 1.743 33.590 31.823 0.040 0.000 1.001 107 V HN 0.128 nan 8.190 nan 0.000 0.431 108 Y N 4.169 123.827 120.300 -1.069 0.000 2.145 108 Y HA -0.093 4.457 4.550 0.001 0.000 0.286 108 Y C 1.088 176.802 175.900 -0.310 0.000 1.145 108 Y CA 1.709 59.143 58.100 -1.110 0.000 1.148 108 Y CB 0.106 37.713 38.460 -1.421 0.000 0.981 108 Y HN 0.754 nan 8.280 nan 0.000 0.507 118 V N 1.476 121.248 119.914 -0.238 0.000 2.686 118 V HA 0.609 4.729 4.120 0.000 0.000 0.295 118 V C 0.544 176.543 176.094 -0.158 0.000 1.055 118 V CA -0.088 62.078 62.300 -0.222 0.000 1.050 118 V CB 1.426 32.993 31.823 -0.426 0.000 0.984 118 V HN 0.720 nan 8.190 nan 0.000 0.482 119 T N 4.015 118.530 114.554 -0.064 0.000 2.809 119 T HA 0.514 4.864 4.350 0.000 0.000 0.284 119 T C -0.473 174.248 174.700 0.035 0.000 0.992 119 T CA -0.338 61.746 62.100 -0.027 0.000 0.957 119 T CB 1.451 70.309 68.868 -0.017 0.000 0.942 119 T HN 0.382 nan 8.240 nan 0.000 0.439 120 V N 4.422 124.377 119.914 0.069 0.000 2.326 120 V HA 0.466 4.586 4.120 0.000 0.000 0.281 120 V C -0.102 176.034 176.094 0.071 0.000 1.015 120 V CA -0.625 61.731 62.300 0.093 0.000 0.823 120 V CB 1.288 33.199 31.823 0.145 0.000 1.009 120 V HN 0.798 nan 8.190 nan 0.000 0.436 121 Q N 2.505 122.339 119.800 0.057 0.000 2.377 121 Q HA 0.817 5.157 4.340 0.000 0.000 0.271 121 Q C -0.104 175.923 176.000 0.045 0.000 1.077 121 Q CA -0.161 55.674 55.803 0.053 0.000 0.820 121 Q CB 2.661 31.428 28.738 0.047 0.000 1.347 121 Q HN 0.928 nan 8.270 nan 0.000 0.444 122 G N 1.772 110.597 108.800 0.042 0.000 2.325 122 G HA2 0.101 4.061 3.960 0.000 0.000 0.295 122 G HA3 0.101 4.061 3.960 0.000 0.000 0.295 122 G C -1.668 173.249 174.900 0.028 0.000 1.274 122 G CA -0.884 44.236 45.100 0.034 0.000 0.857 122 G HN 0.550 nan 8.290 nan 0.000 0.499 123 N N -0.334 118.383 118.700 0.028 0.000 2.518 123 N HA 0.473 5.213 4.740 0.000 0.000 0.283 123 N C -0.186 175.348 175.510 0.041 0.000 1.119 123 N CA -0.254 52.808 53.050 0.020 0.000 0.983 123 N CB 2.024 40.521 38.487 0.016 0.000 1.139 123 N HN 0.317 nan 8.380 nan 0.000 0.465 124 V N 3.669 123.598 119.914 0.025 0.000 2.406 124 V HA 0.281 4.401 4.120 0.000 0.000 0.272 124 V C 0.350 176.476 176.094 0.054 0.000 1.043 124 V CA -0.570 61.763 62.300 0.055 0.000 0.915 124 V CB 0.126 31.924 31.823 -0.042 0.000 0.988 124 V HN 0.752 nan 8.190 nan 0.000 0.466 125 N N 3.030 121.785 118.700 0.091 0.000 2.405 125 N HA 0.486 5.227 4.740 0.000 0.000 0.285 125 N C 0.352 175.906 175.510 0.073 0.000 1.262 125 N CA -0.203 52.886 53.050 0.064 0.000 0.773 125 N CB 2.331 40.848 38.487 0.049 0.000 1.490 125 N HN 0.850 nan 8.380 nan 0.000 0.486 126 G N 0.598 109.423 108.800 0.041 0.000 2.350 126 G HA2 -0.229 3.731 3.960 0.000 0.000 0.298 126 G HA3 -0.229 3.731 3.960 0.000 0.000 0.298 126 G C -0.328 174.579 174.900 0.012 0.000 1.037 126 G CA -0.033 45.083 45.100 0.026 0.000 1.074 126 G HN 0.620 nan 8.290 nan 0.000 0.511 127 I N 0.692 121.257 120.570 -0.009 0.000 2.416 127 I HA 0.350 4.520 4.170 0.000 0.000 0.288 127 I C 0.687 176.734 176.117 -0.116 0.000 1.051 127 I CA 0.204 61.449 61.300 -0.091 0.000 1.375 127 I CB 1.397 39.342 38.000 -0.091 0.000 1.407 127 I HN 0.160 nan 8.210 nan 0.000 0.516 128 S N 7.567 123.156 115.700 -0.185 0.000 2.502 128 S HA 0.616 5.086 4.470 0.000 0.000 0.304 128 S C -0.603 173.904 174.600 -0.155 0.000 1.097 128 S CA -0.669 57.461 58.200 -0.117 0.000 1.045 128 S CB 1.529 64.693 63.200 -0.061 0.000 1.019 128 S HN 0.576 nan 8.310 nan 0.000 0.481 129 M N 4.285 123.869 119.600 -0.028 0.000 2.151 129 M HA 0.507 4.988 4.480 0.000 0.000 0.290 129 M C -1.344 175.020 176.300 0.107 0.000 0.965 129 M CA -0.301 55.057 55.300 0.096 0.000 0.930 129 M CB 0.957 33.687 32.600 0.216 0.000 1.560 129 M HN 0.598 nan 8.290 nan 0.000 0.438 130 R N 2.432 123.022 120.500 0.150 0.000 2.854 130 R HA 0.562 4.902 4.340 0.000 0.000 0.271 130 R C -1.382 175.048 176.300 0.217 0.000 0.994 130 R CA -0.863 55.323 56.100 0.144 0.000 0.945 130 R CB 2.764 33.124 30.300 0.100 0.000 1.194 130 R HN 0.648 nan 8.270 nan 0.000 0.476 131 Q N 1.558 121.464 119.800 0.177 0.000 2.375 131 Q HA 0.185 4.525 4.340 0.000 0.000 0.271 131 Q C -1.264 174.847 176.000 0.187 0.000 1.074 131 Q CA -0.815 55.108 55.803 0.200 0.000 0.808 131 Q CB 1.862 30.680 28.738 0.134 0.000 1.327 131 Q HN 0.643 nan 8.270 nan 0.000 0.441 132 D N 1.523 122.068 120.400 0.242 0.000 2.506 132 D HA 0.047 4.688 4.640 0.000 0.000 0.272 132 D C 0.656 177.020 176.300 0.108 0.000 1.214 132 D CA -0.309 53.789 54.000 0.164 0.000 1.067 132 D CB 0.638 41.571 40.800 0.221 0.000 1.117 132 D HN 0.681 nan 8.370 nan 0.000 0.578 133 K N -0.920 119.524 120.400 0.073 0.000 2.283 133 K HA -0.084 4.236 4.320 0.000 0.000 0.202 133 K C 0.219 176.846 176.600 0.045 0.000 1.048 133 K CA 1.042 57.359 56.287 0.051 0.000 0.948 133 K CB -0.104 32.416 32.500 0.033 0.000 0.742 133 K HN 0.244 nan 8.250 nan 0.000 0.458 134 D N 0.423 120.853 120.400 0.051 0.000 2.339 134 D HA 0.056 4.696 4.640 0.000 0.000 0.217 134 D C 0.836 177.145 176.300 0.015 0.000 1.050 134 D CA 0.895 54.910 54.000 0.024 0.000 0.856 134 D CB 0.805 41.617 40.800 0.020 0.000 0.922 134 D HN 0.535 nan 8.370 nan 0.000 0.518 135 G N 1.540 110.378 108.800 0.062 0.000 2.141 135 G HA2 -0.239 3.722 3.960 0.000 0.000 0.242 135 G HA3 -0.239 3.722 3.960 0.000 0.000 0.242 135 G C 0.088 175.057 174.900 0.116 0.000 0.982 135 G CA -0.460 44.701 45.100 0.102 0.000 0.662 135 G HN 0.195 nan 8.290 nan 0.000 0.527 136 N N 0.029 118.772 118.700 0.072 0.000 2.520 136 N HA 0.403 5.143 4.740 0.000 0.000 0.273 136 N C 0.101 175.586 175.510 -0.042 0.000 1.155 136 N CA 0.071 53.109 53.050 -0.019 0.000 0.967 136 N CB 2.050 40.486 38.487 -0.086 0.000 1.092 136 N HN 0.100 nan 8.380 nan 0.000 0.457 137 V N 2.926 122.755 119.914 -0.140 0.000 2.435 137 V HA 0.280 4.401 4.120 0.000 0.000 0.290 137 V C -0.843 175.092 176.094 -0.265 0.000 1.030 137 V CA -0.603 61.652 62.300 -0.074 0.000 0.881 137 V CB 0.444 32.264 31.823 -0.005 0.000 0.983 137 V HN 0.489 nan 8.190 nan 0.000 0.445 138 Y N 4.385 124.733 120.300 0.080 0.000 2.388 138 Y HA 0.474 5.024 4.550 0.000 0.000 0.328 138 Y C -0.601 175.371 175.900 0.119 0.000 0.963 138 Y CA -0.497 57.649 58.100 0.077 0.000 1.240 138 Y CB 1.212 39.697 38.460 0.041 0.000 1.118 138 Y HN 0.644 nan 8.280 nan 0.000 0.484 139 Y N 4.652 125.003 120.300 0.085 0.000 2.345 139 Y HA 0.483 5.033 4.550 0.000 0.000 0.331 139 Y C -0.996 174.992 175.900 0.147 0.000 0.959 139 Y CA -0.863 57.289 58.100 0.087 0.000 1.204 139 Y CB 0.568 39.023 38.460 -0.009 0.000 1.135 139 Y HN 0.567 nan 8.280 nan 0.000 0.477 140 N N 5.828 124.443 118.700 -0.142 0.000 2.272 140 N HA 0.418 5.158 4.740 0.000 0.000 0.305 140 N C -1.588 173.881 175.510 -0.068 0.000 1.103 140 N CA -0.454 52.550 53.050 -0.076 0.000 0.791 140 N CB 2.359 40.813 38.487 -0.055 0.000 1.356 140 N HN 0.697 nan 8.380 nan 0.000 0.486 141 Y N -2.484 117.752 120.300 -0.108 0.000 2.713 141 Y HA 0.721 5.271 4.550 0.000 0.000 0.335 141 Y C -0.560 175.325 175.900 -0.025 0.000 1.222 141 Y CA -1.417 56.639 58.100 -0.074 0.000 1.061 141 Y CB 0.649 39.094 38.460 -0.025 0.000 1.314 141 Y HN 0.463 nan 8.280 nan 0.000 0.453 142 G N 0.889 109.762 108.800 0.120 0.000 2.454 142 G HA2 0.701 4.661 3.960 0.000 0.000 0.329 142 G HA3 0.701 4.661 3.960 0.000 0.000 0.329 142 G C -1.780 173.206 174.900 0.143 0.000 1.177 142 G CA -1.137 43.979 45.100 0.026 0.000 0.951 142 G HN 0.713 nan 8.290 nan 0.000 0.485 143 I N 1.437 122.039 120.570 0.053 0.000 2.439 143 I HA 0.253 4.424 4.170 0.000 0.000 0.285 143 I C -0.763 175.368 176.117 0.025 0.000 1.021 143 I CA -0.716 60.633 61.300 0.082 0.000 1.091 143 I CB 1.861 39.920 38.000 0.098 0.000 1.242 143 I HN 0.298 nan 8.210 nan 0.000 0.439 144 N N 5.162 123.885 118.700 0.039 0.000 2.476 144 N HA 0.483 5.223 4.740 0.000 0.000 0.257 144 N C -0.201 175.329 175.510 0.033 0.000 0.970 144 N CA -0.142 52.926 53.050 0.031 0.000 0.938 144 N CB 2.569 41.080 38.487 0.041 0.000 1.144 144 N HN 0.785 nan 8.380 nan 0.000 0.500 145 G N 1.044 109.862 108.800 0.031 0.000 3.107 145 G HA2 0.525 4.485 3.960 0.000 0.000 0.232 145 G HA3 0.525 4.485 3.960 0.000 0.000 0.232 145 G C -0.245 174.675 174.900 0.033 0.000 1.339 145 G CA -0.628 44.491 45.100 0.032 0.000 1.033 145 G HN 0.447 nan 8.290 nan 0.000 0.567 146 I N 1.486 122.075 120.570 0.031 0.000 2.406 146 I HA 0.319 4.490 4.170 0.000 0.000 0.293 146 I C 1.248 177.386 176.117 0.035 0.000 1.101 146 I CA 0.963 62.281 61.300 0.031 0.000 1.334 146 I CB 0.929 38.945 38.000 0.027 0.000 1.421 146 I HN 0.799 nan 8.210 nan 0.000 0.513 147 A N 4.146 126.989 122.820 0.038 0.000 2.798 147 A HA -0.162 4.158 4.320 0.000 0.000 0.282 147 A C 0.046 177.659 177.584 0.048 0.000 1.464 147 A CA 1.102 53.165 52.037 0.044 0.000 0.844 147 A CB -1.548 17.475 19.000 0.039 0.000 1.006 147 A HN 0.642 nan 8.150 nan 0.000 0.577 148 V N -0.527 119.413 119.914 0.044 0.000 2.969 148 V HA 0.780 4.900 4.120 0.000 0.000 0.304 148 V C -0.256 175.845 176.094 0.011 0.000 1.192 148 V CA 0.449 62.770 62.300 0.035 0.000 0.962 148 V CB 2.419 34.269 31.823 0.045 0.000 1.045 148 V HN 1.764 nan 8.190 nan 0.000 0.428 149 S N 4.444 120.121 115.700 -0.039 0.000 2.579 149 S HA 1.016 5.486 4.470 0.000 0.000 0.272 149 S C -0.780 173.693 174.600 -0.213 0.000 1.141 149 S CA -0.179 57.956 58.200 -0.109 0.000 0.843 149 S CB 2.061 65.185 63.200 -0.126 0.000 1.122 149 S HN 2.267 nan 8.310 nan 0.000 0.468 150 A N 1.256 123.943 122.820 -0.222 0.000 2.547 150 A HA 0.837 5.157 4.320 0.000 0.000 0.297 150 A C -0.258 177.165 177.584 -0.269 0.000 1.056 150 A CA -0.490 51.384 52.037 -0.272 0.000 0.688 150 A CB 1.264 20.150 19.000 -0.190 0.000 1.282 150 A HN 1.622 nan 8.150 nan 0.000 0.400 151 T N -0.986 113.382 114.554 -0.310 0.000 2.895 151 T HA 0.762 5.112 4.350 0.000 0.000 0.283 151 T C -0.528 173.984 174.700 -0.313 0.000 1.014 151 T CA -0.699 61.235 62.100 -0.277 0.000 1.037 151 T CB 1.433 70.172 68.868 -0.214 0.000 1.006 151 T HN 1.034 nan 8.240 nan 0.000 0.468 152 V N 2.382 122.042 119.914 -0.424 0.000 2.686 152 V HA 0.686 4.807 4.120 0.000 0.000 0.306 152 V C -0.340 175.559 176.094 -0.324 0.000 1.065 152 V CA -0.934 61.092 62.300 -0.458 0.000 0.894 152 V CB 2.179 33.492 31.823 -0.851 0.000 1.004 152 V HN 1.237 nan 8.190 nan 0.000 0.424 153 S N 5.066 120.679 115.700 -0.145 0.000 2.519 153 S HA 0.816 5.286 4.470 0.000 0.000 0.309 153 S C -0.953 173.666 174.600 0.031 0.000 1.100 153 S CA -0.642 57.539 58.200 -0.032 0.000 1.059 153 S CB 1.387 64.579 63.200 -0.012 0.000 1.008 153 S HN 0.518 nan 8.310 nan 0.000 0.478 154 I N 2.894 123.525 120.570 0.101 0.000 2.406 154 I HA 0.460 4.630 4.170 0.000 0.000 0.290 154 I C -0.968 175.156 176.117 0.011 0.000 0.999 154 I CA -1.144 60.203 61.300 0.077 0.000 1.124 154 I CB 2.076 40.149 38.000 0.122 0.000 1.289 154 I HN 0.423 nan 8.210 nan 0.000 0.441 155 V N 6.854 126.725 119.914 -0.071 0.000 2.378 155 V HA 0.350 4.470 4.120 0.000 0.000 0.288 155 V C -0.349 175.628 176.094 -0.194 0.000 1.016 155 V CA -0.645 61.519 62.300 -0.228 0.000 0.840 155 V CB 1.804 33.496 31.823 -0.218 0.000 0.994 155 V HN 0.443 nan 8.190 nan 0.000 0.431 156 L N 4.851 125.944 121.223 -0.217 0.000 2.282 156 L HA 0.599 4.939 4.340 0.000 0.000 0.288 156 L C 0.488 177.295 176.870 -0.105 0.000 1.033 156 L CA 0.584 55.351 54.840 -0.121 0.000 0.807 156 L CB 1.746 43.758 42.059 -0.078 0.000 1.209 156 L HN 0.685 nan 8.230 nan 0.000 0.423 157 T N 4.720 119.230 114.554 -0.072 0.000 2.752 157 T HA 0.375 4.725 4.350 0.000 0.000 0.295 157 T C 0.592 175.241 174.700 -0.085 0.000 0.923 157 T CA 0.107 62.158 62.100 -0.081 0.000 1.112 157 T CB 0.343 69.165 68.868 -0.078 0.000 0.884 157 T HN 0.920 nan 8.240 nan 0.000 0.525 158 G N 1.508 110.222 108.800 -0.143 0.000 2.321 158 G HA2 0.370 4.330 3.960 0.000 0.000 0.237 158 G HA3 0.370 4.330 3.960 0.000 0.000 0.237 158 G C 1.172 175.713 174.900 -0.598 0.000 1.282 158 G CA -0.053 44.806 45.100 -0.402 0.000 0.886 158 G HN 1.296 nan 8.290 nan 0.000 0.528 159 G N 0.769 108.814 108.800 -1.259 0.000 2.179 159 G HA2 -0.061 3.899 3.960 0.000 0.000 0.260 159 G HA3 -0.061 3.899 3.960 0.000 0.000 0.260 159 G C 0.617 175.346 174.900 -0.284 0.000 0.977 159 G CA 1.285 45.973 45.100 -0.686 0.000 0.641 159 G HN 2.091 nan 8.290 nan 0.000 0.533 160 T N -4.023 110.430 114.554 -0.168 0.000 2.716 160 T HA 0.600 4.950 4.350 0.000 0.000 0.286 160 T C 0.408 175.214 174.700 0.178 0.000 1.052 160 T CA 0.146 62.272 62.100 0.044 0.000 1.024 160 T CB 1.666 70.544 68.868 0.018 0.000 1.349 160 T HN 0.016 nan 8.240 nan 0.000 0.525 161 N N -0.497 118.305 118.700 0.171 0.000 2.236 161 N HA 0.088 4.828 4.740 0.000 0.000 0.196 161 N C -0.303 175.279 175.510 0.119 0.000 1.114 161 N CA -0.115 53.045 53.050 0.183 0.000 0.859 161 N CB 0.354 38.994 38.487 0.255 0.000 0.982 161 N HN 0.530 nan 8.380 nan 0.000 0.493 162 Q N 0.779 120.591 119.800 0.021 0.000 2.288 162 Q HA 0.515 4.855 4.340 0.000 0.000 0.258 162 Q C -0.905 175.023 176.000 -0.120 0.000 0.957 162 Q CA -0.209 55.496 55.803 -0.162 0.000 0.919 162 Q CB 1.789 30.422 28.738 -0.174 0.000 1.185 162 Q HN 0.178 nan 8.270 nan 0.000 0.408 163 A N 1.953 124.685 122.820 -0.147 0.000 2.587 163 A HA 0.713 5.034 4.320 0.000 0.000 0.293 163 A C -1.209 176.323 177.584 -0.088 0.000 1.087 163 A CA -0.618 51.359 52.037 -0.100 0.000 0.692 163 A CB 2.315 21.270 19.000 -0.075 0.000 1.291 163 A HN 0.478 nan 8.150 nan 0.000 0.407 164 S N 0.090 115.748 115.700 -0.069 0.000 2.519 164 S HA 0.635 5.105 4.470 0.000 0.000 0.309 164 S C -1.237 173.349 174.600 -0.023 0.000 1.100 164 S CA -0.353 57.817 58.200 -0.050 0.000 1.059 164 S CB 0.972 64.138 63.200 -0.056 0.000 1.008 164 S HN 0.955 nan 8.310 nan 0.000 0.478 165 V N 4.703 124.614 119.914 -0.005 0.000 2.409 165 V HA 0.515 4.635 4.120 0.000 0.000 0.291 165 V C -0.056 176.031 176.094 -0.012 0.000 1.020 165 V CA -0.576 61.736 62.300 0.020 0.000 0.848 165 V CB 1.769 33.638 31.823 0.076 0.000 0.990 165 V HN 0.873 nan 8.190 nan 0.000 0.430 166 T N 6.403 120.939 114.554 -0.030 0.000 2.779 166 T HA 0.694 5.044 4.350 0.000 0.000 0.280 166 T C -0.379 174.263 174.700 -0.097 0.000 0.987 166 T CA -0.118 61.945 62.100 -0.061 0.000 0.966 166 T CB 1.029 69.865 68.868 -0.053 0.000 0.933 166 T HN 0.386 nan 8.240 nan 0.000 0.442 167 I N 3.848 124.345 120.570 -0.122 0.000 2.378 167 I HA 0.379 4.549 4.170 0.000 0.000 0.291 167 I C -0.048 175.914 176.117 -0.258 0.000 0.992 167 I CA -0.746 60.441 61.300 -0.188 0.000 1.154 167 I CB 1.465 39.365 38.000 -0.166 0.000 1.315 167 I HN 0.390 nan 8.210 nan 0.000 0.448 168 N N 8.431 126.968 118.700 -0.272 0.000 2.558 168 N HA 0.411 5.151 4.740 0.000 0.000 0.242 168 N C -2.754 172.538 175.510 -0.364 0.000 0.979 168 N CA -2.201 50.680 53.050 -0.281 0.000 0.931 168 N CB 1.380 39.747 38.487 -0.199 0.000 1.122 168 N HN 0.158 nan 8.380 nan 0.000 0.508 169 P HA 0.276 nan 4.420 nan 0.000 0.293 169 P C -0.679 176.451 177.300 -0.283 0.000 1.300 169 P CA -0.098 62.745 63.100 -0.428 0.000 0.792 169 P CB 0.464 31.760 31.700 -0.674 0.000 0.925 170 N N 2.605 121.121 118.700 -0.305 0.000 2.727 170 N HA -0.228 4.512 4.740 0.000 0.000 0.249 170 N C -0.273 175.224 175.510 -0.021 0.000 1.048 170 N CA 0.787 53.725 53.050 -0.187 0.000 0.714 170 N CB -1.948 36.536 38.487 -0.006 0.000 0.959 170 N HN 0.552 nan 8.380 nan 0.000 0.544 171 F N -2.555 117.362 119.950 -0.056 0.000 3.069 171 F HA -0.302 4.225 4.527 0.000 0.000 0.285 171 F C 1.746 177.520 175.800 -0.043 0.000 0.827 171 F CA 1.022 58.993 58.000 -0.047 0.000 1.108 171 F CB -2.548 36.434 39.000 -0.031 0.000 1.252 171 F HN 0.383 nan 8.300 nan 0.000 0.483 172 S N -0.795 114.929 115.700 0.040 0.000 2.478 172 S HA 0.407 4.877 4.470 0.000 0.000 0.222 172 S C 2.019 176.624 174.600 0.009 0.000 1.008 172 S CA 0.683 58.901 58.200 0.031 0.000 0.928 172 S CB 0.525 63.729 63.200 0.008 0.000 0.781 172 S HN 1.685 nan 8.310 nan 0.000 0.518 173 G N 2.001 110.788 108.800 -0.022 0.000 2.166 173 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 173 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 173 G C -0.036 174.849 174.900 -0.026 0.000 0.986 173 G CA 0.274 45.358 45.100 -0.026 0.000 0.683 173 G HN 0.541 nan 8.290 nan 0.000 0.527 174 N N 1.610 120.289 118.700 -0.035 0.000 3.178 174 N HA 0.257 4.997 4.740 0.000 0.000 0.300 174 N C 0.586 176.072 175.510 -0.040 0.000 1.242 174 N CA 0.410 53.458 53.050 -0.004 0.000 1.192 174 N CB 0.225 38.732 38.487 0.034 0.000 1.463 174 N HN 0.314 nan 8.380 nan 0.000 0.539 175 T N 0.870 115.399 114.554 -0.041 0.000 2.900 175 T HA 0.276 4.626 4.350 0.000 0.000 0.307 175 T C 0.227 174.902 174.700 -0.041 0.000 1.065 175 T CA 0.094 62.148 62.100 -0.077 0.000 1.105 175 T CB 0.678 69.510 68.868 -0.061 0.000 0.979 175 T HN 0.237 nan 8.240 nan 0.000 0.544 176 L N 2.288 123.461 121.223 -0.083 0.000 2.436 176 L HA 0.543 4.883 4.340 0.000 0.000 0.268 176 L C -0.709 176.089 176.870 -0.120 0.000 0.974 176 L CA -0.354 54.425 54.840 -0.100 0.000 0.826 176 L CB 2.222 44.318 42.059 0.061 0.000 1.291 176 L HN 0.576 nan 8.230 nan 0.000 0.406 177 T N 5.552 120.002 114.554 -0.172 0.000 2.823 177 T HA 0.581 4.931 4.350 0.000 0.000 0.279 177 T C -0.410 174.208 174.700 -0.136 0.000 0.998 177 T CA -0.419 61.606 62.100 -0.125 0.000 0.994 177 T CB 1.398 70.202 68.868 -0.106 0.000 0.960 177 T HN 0.477 nan 8.240 nan 0.000 0.448 178 M N 3.360 122.919 119.600 -0.067 0.000 2.227 178 M HA 0.405 4.886 4.480 0.000 0.000 0.335 178 M C -0.496 175.787 176.300 -0.027 0.000 1.053 178 M CA -0.589 54.690 55.300 -0.035 0.000 0.973 178 M CB 1.287 33.906 32.600 0.031 0.000 1.623 178 M HN 0.544 nan 8.290 nan 0.000 0.434 179 N N 1.372 120.052 118.700 -0.033 0.000 2.372 179 N HA 0.820 5.560 4.740 0.000 0.000 0.285 179 N C -0.275 175.211 175.510 -0.040 0.000 1.008 179 N CA -0.401 52.619 53.050 -0.050 0.000 0.880 179 N CB 2.204 40.654 38.487 -0.062 0.000 1.239 179 N HN 0.876 nan 8.380 nan 0.000 0.484 180 G N 0.714 109.446 108.800 -0.114 0.000 2.485 180 G HA2 0.187 4.147 3.960 0.000 0.000 0.182 180 G HA3 0.187 4.147 3.960 0.000 0.000 0.182 180 G C -2.107 172.579 174.900 -0.356 0.000 1.172 180 G CA -0.468 44.534 45.100 -0.163 0.000 0.996 180 G HN 0.376 nan 8.290 nan 0.000 0.496 181 Y N -0.500 119.837 120.300 0.061 0.000 2.393 181 Y HA 0.696 5.246 4.550 0.000 0.000 0.341 181 Y C -0.206 175.726 175.900 0.054 0.000 0.988 181 Y CA -0.626 57.502 58.100 0.047 0.000 1.078 181 Y CB 2.248 40.732 38.460 0.040 0.000 1.203 181 Y HN 0.448 nan 8.280 nan 0.000 0.453 182 L N 5.814 127.138 121.223 0.169 0.000 2.276 182 L HA 0.739 5.079 4.340 0.000 0.000 0.286 182 L C -0.774 176.160 176.870 0.107 0.000 1.024 182 L CA -0.573 54.333 54.840 0.110 0.000 0.826 182 L CB 0.431 42.492 42.059 0.003 0.000 1.211 182 L HN 0.468 nan 8.230 nan 0.000 0.422 183 V N 3.091 123.081 119.914 0.125 0.000 3.046 183 V HA 0.777 4.897 4.120 0.000 0.000 0.316 183 V C -2.549 173.614 176.094 0.115 0.000 1.104 183 V CA -2.667 59.688 62.300 0.092 0.000 1.006 183 V CB 1.332 33.193 31.823 0.062 0.000 1.058 183 V HN 0.587 nan 8.190 nan 0.000 0.440 184 P HA 0.046 nan 4.420 nan 0.000 0.266 184 P C -0.013 177.356 177.300 0.114 0.000 1.193 184 P CA 0.339 63.503 63.100 0.106 0.000 0.770 184 P CB 0.144 31.879 31.700 0.059 0.000 0.836 185 Y N 4.301 124.608 120.300 0.012 0.000 2.207 185 Y HA -0.294 4.256 4.550 0.000 0.000 0.287 185 Y C 1.794 177.674 175.900 -0.035 0.000 1.156 185 Y CA 2.181 60.264 58.100 -0.028 0.000 1.182 185 Y CB -0.535 37.882 38.460 -0.070 0.000 0.979 185 Y HN 0.415 nan 8.280 nan 0.000 0.521 186 N N -0.813 117.874 118.700 -0.023 0.000 2.409 186 N HA -0.133 4.607 4.740 0.000 0.000 0.179 186 N C 1.253 176.695 175.510 -0.113 0.000 1.032 186 N CA 1.063 54.052 53.050 -0.103 0.000 0.898 186 N CB -0.284 38.197 38.487 -0.009 0.000 0.971 186 N HN 0.345 nan 8.380 nan 0.000 0.441 187 E N 0.705 120.861 120.200 -0.073 0.000 2.285 187 E HA 0.139 4.490 4.350 0.000 0.000 0.194 187 E C 0.710 177.255 176.600 -0.091 0.000 0.997 187 E CA 0.436 56.798 56.400 -0.063 0.000 0.845 187 E CB 0.235 29.919 29.700 -0.026 0.000 0.782 187 E HN 0.481 nan 8.360 nan 0.000 0.491 188 G N 0.000 108.719 108.800 -0.136 0.000 5.446 188 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 188 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 188 G CA 0.000 45.004 45.100 -0.161 0.000 0.502 188 G HN 0.000 nan 8.290 nan 0.000 0.925