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 2j9t_1_B DATA FIRST_RESID 35 DATA SEQUENCE MTDDDLRAAG VDRRVPEQKL GAAIDEFASL RLPDRIDGRF VDGRRANLTV DATA SEQUENCE FDDARVAVRG HARAQRNLLE RLETELLXXX XXXXXXXXXX XXDPILQGLV DATA SEQUENCE DVIGQGKSDI DAYATIVEGL TKYFQSVADV MSKLQDYISA KDDKNMKIDG DATA SEQUENCE GKIKALIQQV IDHLPTMQLP KGADIARWRK ELGDAVSISD SGVVTINPDK DATA SEQUENCE LIKMRDSLPP DGTVWDTARY QAWNTAFSGQ KDNIQNDVQT LVEKYSHQNS DATA SEQUENCE NFDNLVKVLS GAISTLT 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 35 M HA 0.000 nan 4.480 nan 0.000 0.227 35 M C 0.000 176.287 176.300 -0.021 0.000 1.140 35 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 35 M CB 0.000 32.579 32.600 -0.036 0.000 1.302 36 T N -1.028 113.519 114.554 -0.012 0.000 2.824 36 T HA 0.343 4.693 4.350 0.000 0.000 0.277 36 T C 0.673 175.372 174.700 -0.002 0.000 0.975 36 T CA -0.327 61.768 62.100 -0.008 0.000 0.966 36 T CB 0.817 69.682 68.868 -0.004 0.000 1.054 36 T HN 0.623 nan 8.240 nan 0.000 0.533 37 D N 0.199 120.600 120.400 0.002 0.000 2.178 37 D HA -0.072 4.568 4.640 0.000 0.000 0.201 37 D C 1.469 177.779 176.300 0.018 0.000 0.980 37 D CA 1.346 55.352 54.000 0.011 0.000 0.842 37 D CB -0.236 40.569 40.800 0.009 0.000 0.948 37 D HN 0.668 nan 8.370 nan 0.000 0.472 38 D N -0.013 120.395 120.400 0.013 0.000 2.277 38 D HA -0.061 4.579 4.640 0.000 0.000 0.208 38 D C 1.563 177.873 176.300 0.016 0.000 0.962 38 D CA 0.466 54.475 54.000 0.015 0.000 0.865 38 D CB 0.191 40.997 40.800 0.010 0.000 0.939 38 D HN 0.137 nan 8.370 nan 0.000 0.510 39 D N 0.109 120.516 120.400 0.012 0.000 2.144 39 D HA -0.065 4.576 4.640 0.000 0.000 0.200 39 D C 2.182 178.494 176.300 0.020 0.000 0.978 39 D CA 0.543 54.549 54.000 0.011 0.000 0.833 39 D CB 0.158 40.959 40.800 0.002 0.000 0.961 39 D HN 0.243 nan 8.370 nan 0.000 0.470 40 L N 0.405 121.644 121.223 0.027 0.000 2.017 40 L HA -0.146 4.195 4.340 0.000 0.000 0.208 40 L C 2.627 179.532 176.870 0.058 0.000 1.073 40 L CA 0.952 55.823 54.840 0.051 0.000 0.745 40 L CB -0.397 41.703 42.059 0.067 0.000 0.894 40 L HN -0.100 nan 8.230 nan 0.000 0.432 41 R N 0.293 120.823 120.500 0.050 0.000 2.105 41 R HA -0.127 4.213 4.340 0.000 0.000 0.239 41 R C 2.406 178.728 176.300 0.038 0.000 1.135 41 R CA 1.501 57.630 56.100 0.048 0.000 0.967 41 R CB -0.628 29.695 30.300 0.038 0.000 0.861 41 R HN 0.386 nan 8.270 nan 0.000 0.442 42 A N 0.121 122.959 122.820 0.030 0.000 1.972 42 A HA -0.037 4.283 4.320 0.000 0.000 0.219 42 A C 2.068 179.667 177.584 0.024 0.000 1.169 42 A CA 1.576 53.626 52.037 0.023 0.000 0.635 42 A CB -0.597 18.413 19.000 0.017 0.000 0.810 42 A HN 0.362 nan 8.150 nan 0.000 0.446 43 A N -1.762 121.077 122.820 0.030 0.000 2.235 43 A HA 0.412 4.732 4.320 0.000 0.000 0.208 43 A C 1.675 179.276 177.584 0.028 0.000 1.172 43 A CA 1.163 53.219 52.037 0.031 0.000 0.786 43 A CB -0.974 18.050 19.000 0.040 0.000 0.804 43 A HN 1.875 nan 8.150 nan 0.000 0.479 44 G N -1.925 106.893 108.800 0.030 0.000 2.141 44 G HA2 -0.174 3.786 3.960 0.000 0.000 0.231 44 G HA3 -0.174 3.786 3.960 0.000 0.000 0.231 44 G C 0.028 174.943 174.900 0.026 0.000 0.984 44 G CA 0.047 45.162 45.100 0.025 0.000 0.660 44 G HN 0.899 nan 8.290 nan 0.000 0.525 45 V N 1.185 121.127 119.914 0.047 0.000 2.277 45 V HA 0.542 4.662 4.120 0.000 0.000 0.269 45 V C -0.441 175.754 176.094 0.167 0.000 1.036 45 V CA -0.576 61.766 62.300 0.070 0.000 0.821 45 V CB 1.576 33.454 31.823 0.091 0.000 1.052 45 V HN 0.269 nan 8.190 nan 0.000 0.462 46 D N 4.280 124.820 120.400 0.232 0.000 2.404 46 D HA 0.217 4.857 4.640 0.000 0.000 0.267 46 D C 1.480 177.837 176.300 0.095 0.000 1.194 46 D CA -0.590 53.502 54.000 0.153 0.000 0.910 46 D CB 1.108 41.959 40.800 0.084 0.000 1.090 46 D HN 0.575 nan 8.370 nan 0.000 0.511 47 R N 2.231 122.767 120.500 0.060 0.000 2.249 47 R HA -0.088 4.252 4.340 0.000 0.000 0.230 47 R C 1.192 177.366 176.300 -0.211 0.000 1.121 47 R CA 0.700 56.622 56.100 -0.297 0.000 0.997 47 R CB -0.059 30.147 30.300 -0.156 0.000 0.867 47 R HN 0.171 nan 8.270 nan 0.000 0.465 48 R N 0.855 121.306 120.500 -0.083 0.000 2.115 48 R HA -0.036 4.304 4.340 0.000 0.000 0.230 48 R C 2.283 178.554 176.300 -0.049 0.000 1.111 48 R CA 1.326 57.395 56.100 -0.051 0.000 0.976 48 R CB -0.275 30.013 30.300 -0.019 0.000 0.870 48 R HN 0.057 nan 8.270 nan 0.000 0.445 49 V N 1.991 121.875 119.914 -0.049 0.000 2.216 49 V HA -0.191 3.929 4.120 0.000 0.000 0.243 49 V C -0.838 175.235 176.094 -0.034 0.000 1.044 49 V CA 2.015 64.299 62.300 -0.026 0.000 0.995 49 V CB -1.181 30.645 31.823 0.005 0.000 0.633 49 V HN 0.267 nan 8.190 nan 0.000 0.446 50 P HA -0.196 nan 4.420 nan 0.000 0.216 50 P C 1.452 178.761 177.300 0.014 0.000 1.150 50 P CA 1.666 64.754 63.100 -0.019 0.000 0.843 50 P CB 0.040 31.723 31.700 -0.029 0.000 0.787 51 E N -0.445 119.753 120.200 -0.004 0.000 2.072 51 E HA -0.191 4.159 4.350 0.000 0.000 0.191 51 E C 2.395 178.998 176.600 0.006 0.000 0.985 51 E CA 0.782 57.196 56.400 0.025 0.000 0.801 51 E CB -0.366 29.327 29.700 -0.011 0.000 0.750 51 E HN 0.185 nan 8.360 nan 0.000 0.452 52 Q N 1.310 121.105 119.800 -0.009 0.000 2.079 52 Q HA -0.212 4.128 4.340 0.000 0.000 0.200 52 Q C 1.801 177.792 176.000 -0.014 0.000 0.974 52 Q CA 1.509 57.306 55.803 -0.010 0.000 0.840 52 Q CB 0.048 28.779 28.738 -0.011 0.000 0.898 52 Q HN 0.006 nan 8.270 nan 0.000 0.430 53 K N 0.245 120.636 120.400 -0.016 0.000 2.057 53 K HA -0.029 4.291 4.320 0.000 0.000 0.207 53 K C 2.246 178.825 176.600 -0.036 0.000 1.049 53 K CA 0.982 57.253 56.287 -0.027 0.000 0.931 53 K CB -0.240 32.249 32.500 -0.018 0.000 0.714 53 K HN 0.187 nan 8.250 nan 0.000 0.440 54 L N -0.697 120.514 121.223 -0.020 0.000 2.083 54 L HA -0.130 4.210 4.340 0.000 0.000 0.209 54 L C 2.322 179.186 176.870 -0.010 0.000 1.083 54 L CA 1.410 56.238 54.840 -0.020 0.000 0.752 54 L CB -0.665 41.382 42.059 -0.020 0.000 0.899 54 L HN 0.402 nan 8.230 nan 0.000 0.433 55 G N -0.666 108.130 108.800 -0.006 0.000 2.408 55 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 55 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 55 G C 1.754 176.650 174.900 -0.006 0.000 1.150 55 G CA 0.707 45.808 45.100 0.002 0.000 0.776 55 G HN 0.461 nan 8.290 nan 0.000 0.542 56 A N 1.042 123.841 122.820 -0.035 0.000 1.969 56 A HA 0.337 4.657 4.320 0.000 0.000 0.218 56 A C 2.744 180.252 177.584 -0.127 0.000 1.169 56 A CA 2.050 54.049 52.037 -0.063 0.000 0.635 56 A CB -0.578 18.381 19.000 -0.069 0.000 0.810 56 A HN 0.693 nan 8.150 nan 0.000 0.445 57 A N -0.216 122.497 122.820 -0.178 0.000 1.968 57 A HA 0.032 4.352 4.320 0.000 0.000 0.217 57 A C 2.069 179.605 177.584 -0.080 0.000 1.169 57 A CA 1.261 53.048 52.037 -0.416 0.000 0.638 57 A CB -0.485 18.280 19.000 -0.392 0.000 0.812 57 A HN 0.479 nan 8.150 nan 0.000 0.446 58 I N -0.200 120.464 120.570 0.157 0.000 2.252 58 I HA -0.205 3.965 4.170 0.000 0.000 0.245 58 I C 1.688 177.943 176.117 0.230 0.000 1.102 58 I CA 1.359 62.857 61.300 0.330 0.000 1.385 58 I CB -0.364 37.737 38.000 0.167 0.000 1.064 58 I HN 0.214 nan 8.210 nan 0.000 0.414 59 D N 0.435 120.893 120.400 0.097 0.000 2.144 59 D HA -0.199 4.441 4.640 0.000 0.000 0.200 59 D C 2.012 178.344 176.300 0.053 0.000 0.978 59 D CA 0.996 55.036 54.000 0.067 0.000 0.833 59 D CB -0.101 40.712 40.800 0.022 0.000 0.961 59 D HN 0.243 nan 8.370 nan 0.000 0.470 60 E N -0.188 120.013 120.200 0.002 0.000 2.072 60 E HA -0.142 4.208 4.350 0.000 0.000 0.191 60 E C 1.820 178.463 176.600 0.071 0.000 0.985 60 E CA 0.662 57.054 56.400 -0.014 0.000 0.801 60 E CB -0.434 29.179 29.700 -0.145 0.000 0.750 60 E HN 0.275 nan 8.360 nan 0.000 0.452 61 F N 0.458 120.393 119.950 -0.026 0.000 2.102 61 F HA -0.095 4.432 4.527 0.000 0.000 0.298 61 F C 2.093 177.887 175.800 -0.011 0.000 1.105 61 F CA 1.663 59.629 58.000 -0.056 0.000 1.239 61 F CB -0.491 38.354 39.000 -0.259 0.000 0.991 61 F HN 0.128 nan 8.300 nan 0.000 0.474 62 A N -0.459 122.514 122.820 0.256 0.000 2.019 62 A HA -0.199 4.121 4.320 0.000 0.000 0.219 62 A C 2.292 179.885 177.584 0.015 0.000 1.164 62 A CA 1.850 53.976 52.037 0.149 0.000 0.644 62 A CB -1.312 17.784 19.000 0.159 0.000 0.805 62 A HN 0.524 nan 8.150 nan 0.000 0.449 63 S N -0.398 115.300 115.700 -0.004 0.000 2.428 63 S HA 0.074 4.544 4.470 0.000 0.000 0.230 63 S C 0.863 175.421 174.600 -0.069 0.000 1.014 63 S CA -0.042 58.141 58.200 -0.028 0.000 0.957 63 S CB -0.670 62.520 63.200 -0.016 0.000 0.784 63 S HN 0.375 nan 8.310 nan 0.000 0.499 64 L N 2.510 123.652 121.223 -0.135 0.000 2.543 64 L HA 0.164 4.504 4.340 0.000 0.000 0.285 64 L C 0.660 177.452 176.870 -0.130 0.000 1.236 64 L CA 0.688 55.424 54.840 -0.173 0.000 0.871 64 L CB -0.045 41.811 42.059 -0.339 0.000 1.121 64 L HN 0.552 nan 8.230 nan 0.000 0.501 65 R N 3.709 124.157 120.500 -0.086 0.000 2.536 65 R HA 0.440 4.780 4.340 0.000 0.000 0.269 65 R C -1.498 174.791 176.300 -0.018 0.000 1.113 65 R CA -0.810 55.259 56.100 -0.051 0.000 0.948 65 R CB 1.202 31.476 30.300 -0.043 0.000 1.237 65 R HN 0.530 nan 8.270 nan 0.000 0.441 66 L N 4.207 125.442 121.223 0.020 0.000 2.464 66 L HA 0.361 4.701 4.340 0.000 0.000 0.264 66 L C -1.784 175.138 176.870 0.086 0.000 1.199 66 L CA -1.953 52.942 54.840 0.091 0.000 0.818 66 L CB 0.491 42.643 42.059 0.155 0.000 1.102 66 L HN 0.506 nan 8.230 nan 0.000 0.473 67 P HA 0.100 nan 4.420 nan 0.000 0.268 67 P C -1.175 176.133 177.300 0.013 0.000 1.208 67 P CA 0.161 63.224 63.100 -0.062 0.000 0.777 67 P CB 0.691 32.423 31.700 0.053 0.000 0.875 68 D N 0.327 120.564 120.400 -0.271 0.000 2.692 68 D HA 0.384 5.024 4.640 0.000 0.000 0.303 68 D C -1.208 174.984 176.300 -0.179 0.000 1.278 68 D CA -0.597 53.377 54.000 -0.043 0.000 0.852 68 D CB 1.449 42.279 40.800 0.050 0.000 1.375 68 D HN 0.057 nan 8.370 nan 0.000 0.453 69 R N 1.523 122.028 120.500 0.008 0.000 2.629 69 R HA 0.351 4.691 4.340 0.000 0.000 0.275 69 R C -0.976 175.352 176.300 0.047 0.000 1.719 69 R CA -0.604 55.516 56.100 0.034 0.000 1.472 69 R CB 0.174 30.534 30.300 0.100 0.000 1.237 69 R HN 0.262 nan 8.270 nan 0.000 0.589 70 I N 4.162 124.743 120.570 0.018 0.000 2.329 70 I HA 0.076 4.246 4.170 0.000 0.000 0.295 70 I C 0.996 177.130 176.117 0.028 0.000 1.109 70 I CA 0.806 62.120 61.300 0.023 0.000 1.297 70 I CB -0.046 37.958 38.000 0.008 0.000 1.433 70 I HN 0.678 nan 8.210 nan 0.000 0.509 71 D N 4.212 124.634 120.400 0.036 0.000 4.221 71 D HA -0.184 4.456 4.640 0.000 0.000 0.154 71 D C 1.096 177.423 176.300 0.046 0.000 0.934 71 D CA 1.290 55.311 54.000 0.036 0.000 1.039 71 D CB -0.753 40.064 40.800 0.029 0.000 0.589 71 D HN 0.571 nan 8.370 nan 0.000 0.624 72 G N 0.584 109.411 108.800 0.045 0.000 3.233 72 G HA2 0.197 4.157 3.960 0.000 0.000 0.234 72 G HA3 0.197 4.157 3.960 0.000 0.000 0.234 72 G C 0.312 175.254 174.900 0.070 0.000 1.137 72 G CA -0.089 45.043 45.100 0.053 0.000 0.763 72 G HN 0.228 nan 8.290 nan 0.000 0.549 73 R N 0.939 121.479 120.500 0.066 0.000 2.230 73 R HA 0.227 4.567 4.340 0.000 0.000 0.337 73 R C -1.022 175.339 176.300 0.101 0.000 1.063 73 R CA -0.902 55.246 56.100 0.080 0.000 0.935 73 R CB 0.709 31.038 30.300 0.047 0.000 1.121 73 R HN 0.152 nan 8.270 nan 0.000 0.486 74 F N 3.714 123.664 119.950 -0.001 0.000 2.557 74 F HA 0.035 4.562 4.527 0.000 0.000 0.384 74 F C -0.228 175.573 175.800 0.003 0.000 1.057 74 F CA -0.296 57.700 58.000 -0.007 0.000 1.169 74 F CB 0.633 39.618 39.000 -0.025 0.000 1.070 74 F HN 0.152 nan 8.300 nan 0.000 0.554 75 V N 7.066 126.631 119.914 -0.583 0.000 2.364 75 V HA 0.118 4.238 4.120 0.000 0.000 0.272 75 V C 0.101 175.784 176.094 -0.684 0.000 1.036 75 V CA -1.014 61.031 62.300 -0.426 0.000 0.880 75 V CB 0.734 32.426 31.823 -0.218 0.000 0.991 75 V HN 0.671 nan 8.190 nan 0.000 0.460 76 D N 3.514 123.705 120.400 -0.349 0.000 2.390 76 D HA 0.151 4.791 4.640 0.000 0.000 0.236 76 D C 0.567 176.784 176.300 -0.138 0.000 1.189 76 D CA 0.442 54.348 54.000 -0.156 0.000 0.887 76 D CB 1.351 42.192 40.800 0.069 0.000 1.198 76 D HN 0.651 nan 8.370 nan 0.000 0.444 77 G N 0.285 109.051 108.800 -0.057 0.000 2.504 77 G HA2 0.320 4.280 3.960 0.000 0.000 0.288 77 G HA3 0.320 4.280 3.960 0.000 0.000 0.288 77 G C -0.182 174.702 174.900 -0.026 0.000 1.182 77 G CA -0.541 44.536 45.100 -0.038 0.000 0.894 77 G HN 0.276 nan 8.290 nan 0.000 0.521 78 R N 0.563 121.043 120.500 -0.033 0.000 2.295 78 R HA 0.298 4.638 4.340 0.000 0.000 0.324 78 R C 0.238 176.514 176.300 -0.040 0.000 0.968 78 R CA -0.458 55.623 56.100 -0.033 0.000 0.837 78 R CB 1.159 31.436 30.300 -0.037 0.000 1.133 78 R HN 0.563 nan 8.270 nan 0.000 0.450 79 R N 0.999 121.479 120.500 -0.032 0.000 2.531 79 R HA 0.528 4.868 4.340 0.000 0.000 0.260 79 R C -0.411 175.871 176.300 -0.031 0.000 1.144 79 R CA -0.533 55.544 56.100 -0.038 0.000 1.171 79 R CB 1.010 31.293 30.300 -0.028 0.000 1.199 79 R HN 0.525 nan 8.270 nan 0.000 0.594 80 A N 0.830 123.635 122.820 -0.024 0.000 2.356 80 A HA 0.297 4.617 4.320 0.000 0.000 0.323 80 A C -0.875 176.745 177.584 0.060 0.000 1.119 80 A CA -0.706 51.345 52.037 0.023 0.000 0.790 80 A CB 1.197 20.223 19.000 0.042 0.000 1.273 80 A HN 0.621 nan 8.150 nan 0.000 0.452 81 N N 2.080 120.835 118.700 0.093 0.000 2.415 81 N HA 0.202 4.942 4.740 0.000 0.000 0.246 81 N C 0.606 176.236 175.510 0.200 0.000 1.078 81 N CA -0.280 52.826 53.050 0.093 0.000 0.942 81 N CB 0.273 38.788 38.487 0.048 0.000 1.140 81 N HN 0.596 nan 8.380 nan 0.000 0.501 82 L N 1.923 123.254 121.223 0.179 0.000 2.275 82 L HA -0.118 4.222 4.340 0.000 0.000 0.215 82 L C 2.201 179.246 176.870 0.292 0.000 1.119 82 L CA 1.250 56.245 54.840 0.257 0.000 0.790 82 L CB -0.703 41.399 42.059 0.072 0.000 0.919 82 L HN 0.607 nan 8.230 nan 0.000 0.443 83 T N -3.236 111.413 114.554 0.159 0.000 2.881 83 T HA -0.107 4.243 4.350 0.000 0.000 0.270 83 T C 1.800 176.553 174.700 0.088 0.000 1.068 83 T CA 0.910 63.075 62.100 0.109 0.000 1.131 83 T CB -0.542 68.361 68.868 0.060 0.000 0.871 83 T HN 0.100 nan 8.240 nan 0.000 0.479 84 V N 0.591 120.533 119.914 0.047 0.000 2.469 84 V HA -0.074 4.046 4.120 0.000 0.000 0.251 84 V C 2.263 178.250 176.094 -0.178 0.000 1.064 84 V CA 1.672 63.900 62.300 -0.120 0.000 1.066 84 V CB -0.935 30.727 31.823 -0.267 0.000 0.667 84 V HN 0.514 nan 8.190 nan 0.000 0.461 85 F N -0.198 119.771 119.950 0.031 0.000 2.293 85 F HA -0.046 4.481 4.527 0.000 0.000 0.297 85 F C 2.275 178.100 175.800 0.041 0.000 1.089 85 F CA 1.091 59.121 58.000 0.051 0.000 1.377 85 F CB -0.416 38.613 39.000 0.048 0.000 1.051 85 F HN 0.157 nan 8.300 nan 0.000 0.511 86 D N 0.401 120.924 120.400 0.204 0.000 2.144 86 D HA -0.145 4.495 4.640 0.000 0.000 0.200 86 D C 1.642 177.985 176.300 0.073 0.000 0.978 86 D CA 1.264 55.335 54.000 0.119 0.000 0.833 86 D CB -0.341 40.515 40.800 0.093 0.000 0.961 86 D HN 0.242 nan 8.370 nan 0.000 0.470 87 D N 0.607 121.037 120.400 0.050 0.000 2.144 87 D HA -0.065 4.575 4.640 0.000 0.000 0.200 87 D C 2.045 178.356 176.300 0.018 0.000 0.978 87 D CA 0.972 54.986 54.000 0.024 0.000 0.833 87 D CB -0.243 40.559 40.800 0.003 0.000 0.961 87 D HN 0.109 nan 8.370 nan 0.000 0.470 88 A N 1.154 123.983 122.820 0.014 0.000 1.902 88 A HA -0.209 4.111 4.320 0.000 0.000 0.217 88 A C 2.188 179.780 177.584 0.014 0.000 1.181 88 A CA 1.779 53.819 52.037 0.006 0.000 0.623 88 A CB -0.541 18.462 19.000 0.005 0.000 0.818 88 A HN 0.194 nan 8.150 nan 0.000 0.443 89 R N 0.198 120.723 120.500 0.041 0.000 2.092 89 R HA -0.098 4.242 4.340 0.000 0.000 0.231 89 R C 2.032 178.348 176.300 0.027 0.000 1.119 89 R CA 1.955 58.074 56.100 0.033 0.000 0.970 89 R CB -0.591 29.743 30.300 0.057 0.000 0.864 89 R HN 0.506 nan 8.270 nan 0.000 0.440 90 V N -1.173 118.761 119.914 0.033 0.000 2.515 90 V HA 0.028 4.148 4.120 0.000 0.000 0.250 90 V C 2.238 178.355 176.094 0.037 0.000 1.058 90 V CA 1.578 63.897 62.300 0.032 0.000 1.064 90 V CB -0.735 31.107 31.823 0.031 0.000 0.675 90 V HN 0.367 nan 8.190 nan 0.000 0.461 91 A N 0.324 123.165 122.820 0.035 0.000 1.898 91 A HA -0.033 4.287 4.320 0.000 0.000 0.216 91 A C 2.366 179.997 177.584 0.078 0.000 1.181 91 A CA 2.005 54.071 52.037 0.048 0.000 0.620 91 A CB -0.824 18.193 19.000 0.028 0.000 0.819 91 A HN 0.477 nan 8.150 nan 0.000 0.442 92 V N 0.204 120.148 119.914 0.049 0.000 2.343 92 V HA -0.269 3.851 4.120 0.000 0.000 0.247 92 V C 2.650 178.806 176.094 0.103 0.000 1.051 92 V CA 2.255 64.596 62.300 0.069 0.000 1.036 92 V CB -0.821 30.956 31.823 -0.077 0.000 0.654 92 V HN 0.541 nan 8.190 nan 0.000 0.451 93 R N 0.154 120.690 120.500 0.059 0.000 2.075 93 R HA -0.055 4.285 4.340 0.000 0.000 0.232 93 R C 2.512 178.844 176.300 0.053 0.000 1.126 93 R CA 1.382 57.511 56.100 0.048 0.000 0.963 93 R CB -0.875 29.443 30.300 0.030 0.000 0.858 93 R HN 0.568 nan 8.270 nan 0.000 0.435 94 G N 0.419 109.256 108.800 0.062 0.000 2.459 94 G HA2 -0.347 3.613 3.960 0.000 0.000 0.217 94 G HA3 -0.347 3.613 3.960 0.000 0.000 0.217 94 G C 1.194 176.133 174.900 0.064 0.000 1.183 94 G CA 1.290 46.423 45.100 0.056 0.000 0.776 94 G HN 0.359 nan 8.290 nan 0.000 0.552 95 H N 1.154 120.227 119.070 0.006 0.000 2.352 95 H HA 0.027 4.583 4.556 0.000 0.000 0.299 95 H C 2.709 177.997 175.328 -0.067 0.000 1.097 95 H CA 2.017 58.053 56.048 -0.019 0.000 1.311 95 H CB -0.275 29.499 29.762 0.019 0.000 1.377 95 H HN 0.310 nan 8.280 nan 0.000 0.504 96 A N 0.533 123.352 122.820 -0.002 0.000 1.902 96 A HA -0.192 4.128 4.320 0.000 0.000 0.217 96 A C 2.447 179.957 177.584 -0.122 0.000 1.181 96 A CA 1.746 53.736 52.037 -0.079 0.000 0.623 96 A CB -0.540 18.474 19.000 0.022 0.000 0.818 96 A HN 0.463 nan 8.150 nan 0.000 0.443 97 R N -0.686 119.774 120.500 -0.066 0.000 2.091 97 R HA -0.103 4.237 4.340 0.000 0.000 0.238 97 R C 2.464 178.714 176.300 -0.083 0.000 1.136 97 R CA 1.325 57.393 56.100 -0.053 0.000 0.959 97 R CB -0.428 29.859 30.300 -0.021 0.000 0.856 97 R HN 0.528 nan 8.270 nan 0.000 0.437 98 A N 0.695 123.441 122.820 -0.125 0.000 1.933 98 A HA -0.216 4.104 4.320 0.000 0.000 0.218 98 A C 2.002 179.480 177.584 -0.177 0.000 1.175 98 A CA 1.249 53.206 52.037 -0.132 0.000 0.628 98 A CB -0.356 18.557 19.000 -0.145 0.000 0.814 98 A HN 0.353 nan 8.150 nan 0.000 0.444 99 Q N -0.739 118.841 119.800 -0.366 0.000 2.050 99 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 99 Q C 2.375 178.315 176.000 -0.099 0.000 0.980 99 Q CA 1.457 56.969 55.803 -0.486 0.000 0.840 99 Q CB -0.198 27.874 28.738 -1.111 0.000 0.898 99 Q HN 0.592 nan 8.270 nan 0.000 0.424 100 R N 0.448 120.893 120.500 -0.092 0.000 2.105 100 R HA -0.116 4.224 4.340 0.000 0.000 0.239 100 R C 1.973 178.291 176.300 0.030 0.000 1.135 100 R CA 1.154 57.257 56.100 0.004 0.000 0.967 100 R CB -0.172 30.122 30.300 -0.008 0.000 0.861 100 R HN 0.267 nan 8.270 nan 0.000 0.442 101 N N 0.921 119.625 118.700 0.008 0.000 2.058 101 N HA -0.164 4.576 4.740 0.000 0.000 0.191 101 N C 1.762 177.299 175.510 0.044 0.000 1.037 101 N CA 0.988 54.050 53.050 0.019 0.000 0.848 101 N CB -0.350 38.140 38.487 0.004 0.000 1.021 101 N HN 0.157 nan 8.380 nan 0.000 0.422 102 L N 0.754 122.020 121.223 0.073 0.000 1.970 102 L HA -0.154 4.186 4.340 0.000 0.000 0.212 102 L C 2.277 179.206 176.870 0.098 0.000 1.071 102 L CA 1.157 56.057 54.840 0.101 0.000 0.751 102 L CB -0.481 41.688 42.059 0.183 0.000 0.889 102 L HN 0.247 nan 8.230 nan 0.000 0.432 103 L N -0.222 121.100 121.223 0.165 0.000 2.051 103 L HA -0.315 4.025 4.340 0.000 0.000 0.214 103 L C 2.476 179.383 176.870 0.062 0.000 1.076 103 L CA 1.871 56.784 54.840 0.121 0.000 0.758 103 L CB -0.385 41.796 42.059 0.203 0.000 0.890 103 L HN 0.442 nan 8.230 nan 0.000 0.433 104 E N -0.636 119.598 120.200 0.057 0.000 2.107 104 E HA -0.234 4.116 4.350 0.000 0.000 0.191 104 E C 2.090 178.705 176.600 0.024 0.000 0.982 104 E CA 1.101 57.522 56.400 0.036 0.000 0.809 104 E CB 0.014 29.733 29.700 0.031 0.000 0.756 104 E HN 0.528 nan 8.360 nan 0.000 0.459 105 R N 0.390 120.904 120.500 0.025 0.000 2.153 105 R HA -0.055 4.285 4.340 0.000 0.000 0.218 105 R C 1.884 178.189 176.300 0.009 0.000 1.072 105 R CA 0.709 56.818 56.100 0.016 0.000 0.990 105 R CB -0.216 30.093 30.300 0.016 0.000 0.889 105 R HN 0.022 nan 8.270 nan 0.000 0.452 106 L N 1.797 123.025 121.223 0.008 0.000 2.072 106 L HA -0.034 4.306 4.340 0.000 0.000 0.205 106 L C 2.555 179.421 176.870 -0.006 0.000 1.079 106 L CA 1.978 56.814 54.840 -0.007 0.000 0.752 106 L CB -0.761 41.285 42.059 -0.022 0.000 0.906 106 L HN 0.454 nan 8.230 nan 0.000 0.436 107 E N -1.448 118.753 120.200 0.001 0.000 2.107 107 E HA -0.183 4.167 4.350 0.000 0.000 0.191 107 E C 1.702 178.303 176.600 0.003 0.000 0.982 107 E CA 1.499 57.900 56.400 0.002 0.000 0.809 107 E CB 0.048 29.754 29.700 0.010 0.000 0.756 107 E HN 0.354 nan 8.360 nan 0.000 0.459 108 T N 0.615 115.172 114.554 0.005 0.000 2.995 108 T HA -0.062 4.288 4.350 0.000 0.000 0.269 108 T C 1.152 175.853 174.700 0.002 0.000 1.091 108 T CA 1.076 63.179 62.100 0.005 0.000 1.128 108 T CB -0.064 68.809 68.868 0.007 0.000 0.891 108 T HN 0.216 nan 8.240 nan 0.000 0.492 109 E N -0.228 119.972 120.200 -0.000 0.000 2.465 109 E HA 0.203 4.553 4.350 0.000 0.000 0.191 109 E C 0.895 177.492 176.600 -0.006 0.000 1.053 109 E CA -0.026 56.373 56.400 -0.003 0.000 0.869 109 E CB 0.274 29.971 29.700 -0.004 0.000 0.977 109 E HN 0.196 nan 8.360 nan 0.000 0.483 110 L N 0.259 121.479 121.223 -0.005 0.000 3.069 110 L HA 0.342 4.682 4.340 0.000 0.000 0.271 110 L C -0.748 176.119 176.870 -0.005 0.000 1.201 110 L CA 0.084 54.919 54.840 -0.007 0.000 1.015 110 L CB 0.542 42.595 42.059 -0.011 0.000 1.371 110 L HN -0.068 nan 8.230 nan 0.000 0.574 128 P HA 0.057 nan 4.420 nan 0.000 0.212 128 P C 1.949 179.245 177.300 -0.006 0.000 1.179 128 P CA 0.645 63.742 63.100 -0.005 0.000 0.898 128 P CB 0.447 32.144 31.700 -0.005 0.000 0.775 129 I N -0.391 120.174 120.570 -0.008 0.000 2.236 129 I HA -0.240 3.930 4.170 0.000 0.000 0.249 129 I C 2.663 178.775 176.117 -0.010 0.000 1.102 129 I CA 1.404 62.698 61.300 -0.010 0.000 1.365 129 I CB -1.125 36.868 38.000 -0.011 0.000 1.051 129 I HN -0.117 nan 8.210 nan 0.000 0.420 130 L N 0.184 121.402 121.223 -0.008 0.000 2.056 130 L HA -0.203 4.137 4.340 0.000 0.000 0.207 130 L C 2.753 179.620 176.870 -0.005 0.000 1.078 130 L CA 1.420 56.256 54.840 -0.007 0.000 0.749 130 L CB -0.620 41.436 42.059 -0.005 0.000 0.901 130 L HN 0.306 nan 8.230 nan 0.000 0.433 131 Q N 0.561 120.359 119.800 -0.004 0.000 2.046 131 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 131 Q C 2.092 178.090 176.000 -0.002 0.000 0.975 131 Q CA 2.018 57.820 55.803 -0.002 0.000 0.836 131 Q CB -0.778 27.960 28.738 -0.001 0.000 0.896 131 Q HN 0.372 nan 8.270 nan 0.000 0.428 132 G N 0.900 109.697 108.800 -0.005 0.000 2.476 132 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 132 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 132 G C 1.431 176.327 174.900 -0.008 0.000 1.164 132 G CA 1.034 46.130 45.100 -0.006 0.000 0.768 132 G HN 0.396 nan 8.290 nan 0.000 0.560 133 L N 0.159 121.376 121.223 -0.011 0.000 2.079 133 L HA -0.106 4.234 4.340 0.000 0.000 0.210 133 L C 3.001 179.866 176.870 -0.009 0.000 1.081 133 L CA 0.601 55.432 54.840 -0.014 0.000 0.752 133 L CB -0.488 41.561 42.059 -0.018 0.000 0.896 133 L HN 0.126 nan 8.230 nan 0.000 0.433 134 V N -0.460 119.452 119.914 -0.003 0.000 2.358 134 V HA -0.260 3.860 4.120 0.000 0.000 0.246 134 V C 2.051 178.150 176.094 0.008 0.000 1.047 134 V CA 1.705 64.006 62.300 0.003 0.000 1.035 134 V CB -0.413 31.412 31.823 0.004 0.000 0.658 134 V HN 0.426 nan 8.190 nan 0.000 0.452 135 D N -0.314 120.090 120.400 0.006 0.000 2.219 135 D HA -0.093 4.547 4.640 0.000 0.000 0.205 135 D C 2.066 178.374 176.300 0.013 0.000 0.970 135 D CA 0.979 54.986 54.000 0.011 0.000 0.851 135 D CB 0.239 41.044 40.800 0.008 0.000 0.943 135 D HN 0.323 nan 8.370 nan 0.000 0.488 136 V N 1.205 121.123 119.914 0.006 0.000 2.535 136 V HA -0.108 4.012 4.120 0.000 0.000 0.246 136 V C 2.453 178.555 176.094 0.013 0.000 1.045 136 V CA 0.546 62.849 62.300 0.004 0.000 1.058 136 V CB 0.064 31.880 31.823 -0.012 0.000 0.689 136 V HN 0.179 nan 8.190 nan 0.000 0.461 137 I N 0.782 121.359 120.570 0.010 0.000 2.226 137 I HA -0.161 4.009 4.170 0.000 0.000 0.245 137 I C 2.574 178.718 176.117 0.045 0.000 1.100 137 I CA 1.846 63.159 61.300 0.022 0.000 1.374 137 I CB -1.213 36.795 38.000 0.014 0.000 1.057 137 I HN 0.425 nan 8.210 nan 0.000 0.413 138 G N 0.043 108.867 108.800 0.040 0.000 2.418 138 G HA2 -0.255 3.706 3.960 0.000 0.000 0.217 138 G HA3 -0.255 3.706 3.960 0.000 0.000 0.217 138 G C 1.626 176.567 174.900 0.069 0.000 1.158 138 G CA 0.315 45.446 45.100 0.050 0.000 0.771 138 G HN 0.251 nan 8.290 nan 0.000 0.545 139 Q N 0.617 120.456 119.800 0.065 0.000 2.079 139 Q HA -0.026 4.314 4.340 0.000 0.000 0.200 139 Q C 2.796 178.865 176.000 0.115 0.000 0.974 139 Q CA 1.565 57.418 55.803 0.083 0.000 0.840 139 Q CB -1.097 27.674 28.738 0.056 0.000 0.898 139 Q HN 0.394 nan 8.270 nan 0.000 0.430 140 G N 0.853 109.715 108.800 0.104 0.000 2.440 140 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 140 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 140 G C 1.531 176.542 174.900 0.184 0.000 1.154 140 G CA 0.827 46.016 45.100 0.149 0.000 0.767 140 G HN 0.317 nan 8.290 nan 0.000 0.552 141 K N 0.288 120.775 120.400 0.144 0.000 2.057 141 K HA -0.053 4.267 4.320 0.000 0.000 0.207 141 K C 2.822 179.499 176.600 0.128 0.000 1.049 141 K CA 1.211 57.573 56.287 0.126 0.000 0.931 141 K CB -0.268 32.286 32.500 0.091 0.000 0.714 141 K HN 0.305 nan 8.250 nan 0.000 0.440 142 S N 1.307 117.091 115.700 0.140 0.000 2.382 142 S HA -0.156 4.314 4.470 0.000 0.000 0.228 142 S C 1.357 176.101 174.600 0.239 0.000 1.027 142 S CA 1.580 59.876 58.200 0.159 0.000 0.991 142 S CB -0.172 63.133 63.200 0.175 0.000 0.823 142 S HN 0.197 nan 8.310 nan 0.000 0.469 143 D N 1.012 121.598 120.400 0.310 0.000 2.183 143 D HA 0.039 4.679 4.640 0.000 0.000 0.203 143 D C 1.871 178.405 176.300 0.389 0.000 0.969 143 D CA 0.708 54.987 54.000 0.465 0.000 0.842 143 D CB -0.321 40.721 40.800 0.404 0.000 0.957 143 D HN 0.440 nan 8.370 nan 0.000 0.484 144 I N 1.297 122.010 120.570 0.240 0.000 2.142 144 I HA -0.253 3.917 4.170 0.000 0.000 0.240 144 I C 1.699 177.902 176.117 0.143 0.000 1.078 144 I CA 1.201 62.593 61.300 0.153 0.000 1.343 144 I CB -0.061 37.968 38.000 0.049 0.000 1.046 144 I HN -0.124 nan 8.210 nan 0.000 0.405 145 D N 0.987 121.445 120.400 0.098 0.000 2.144 145 D HA -0.121 4.519 4.640 0.000 0.000 0.200 145 D C 2.174 178.471 176.300 -0.006 0.000 0.978 145 D CA 1.399 55.422 54.000 0.040 0.000 0.833 145 D CB -0.248 40.562 40.800 0.016 0.000 0.961 145 D HN 0.354 nan 8.370 nan 0.000 0.470 146 A N 0.134 122.935 122.820 -0.031 0.000 1.855 146 A HA -0.187 4.133 4.320 0.000 0.000 0.215 146 A C 2.093 179.541 177.584 -0.226 0.000 1.191 146 A CA 1.055 52.914 52.037 -0.296 0.000 0.613 146 A CB -1.068 17.549 19.000 -0.639 0.000 0.829 146 A HN 0.194 nan 8.150 nan 0.000 0.442 147 Y N -0.063 120.265 120.300 0.047 0.000 2.200 147 Y HA -0.048 4.502 4.550 0.000 0.000 0.290 147 Y C 2.926 178.890 175.900 0.107 0.000 1.137 147 Y CA 0.934 59.134 58.100 0.167 0.000 1.163 147 Y CB -0.455 38.234 38.460 0.382 0.000 0.988 147 Y HN 0.336 nan 8.280 nan 0.000 0.518 148 A N -0.693 122.280 122.820 0.256 0.000 1.883 148 A HA -0.226 4.094 4.320 0.000 0.000 0.217 148 A C 2.300 179.897 177.584 0.022 0.000 1.186 148 A CA 2.436 54.551 52.037 0.131 0.000 0.624 148 A CB -1.266 17.799 19.000 0.110 0.000 0.822 148 A HN 0.408 nan 8.150 nan 0.000 0.444 149 T N 0.175 114.720 114.554 -0.015 0.000 2.674 149 T HA -0.101 4.249 4.350 0.000 0.000 0.265 149 T C 1.819 176.470 174.700 -0.082 0.000 1.039 149 T CA 1.624 63.687 62.100 -0.062 0.000 1.150 149 T CB -0.420 68.387 68.868 -0.102 0.000 0.864 149 T HN 0.406 nan 8.240 nan 0.000 0.427 150 I N 0.751 121.249 120.570 -0.120 0.000 2.179 150 I HA -0.155 4.015 4.170 0.000 0.000 0.242 150 I C 2.452 178.530 176.117 -0.065 0.000 1.088 150 I CA 0.980 62.206 61.300 -0.123 0.000 1.357 150 I CB -0.418 37.462 38.000 -0.199 0.000 1.051 150 I HN 0.069 nan 8.210 nan 0.000 0.409 151 V N 0.436 120.319 119.914 -0.052 0.000 2.490 151 V HA -0.262 3.858 4.120 0.000 0.000 0.250 151 V C 2.308 178.346 176.094 -0.094 0.000 1.061 151 V CA 1.816 64.046 62.300 -0.118 0.000 1.064 151 V CB -0.668 30.947 31.823 -0.347 0.000 0.670 151 V HN 0.437 nan 8.190 nan 0.000 0.461 152 E N 0.301 120.464 120.200 -0.063 0.000 2.047 152 E HA -0.111 4.239 4.350 0.000 0.000 0.191 152 E C 2.363 178.969 176.600 0.010 0.000 0.987 152 E CA 1.185 57.572 56.400 -0.022 0.000 0.799 152 E CB -0.514 29.177 29.700 -0.015 0.000 0.752 152 E HN 0.622 nan 8.360 nan 0.000 0.449 153 G N 1.063 109.861 108.800 -0.003 0.000 2.422 153 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 153 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 153 G C 1.504 176.442 174.900 0.062 0.000 1.146 153 G CA 0.353 45.462 45.100 0.016 0.000 0.769 153 G HN 0.092 nan 8.290 nan 0.000 0.547 154 L N 1.018 122.266 121.223 0.042 0.000 2.131 154 L HA 0.004 4.344 4.340 0.000 0.000 0.210 154 L C 2.944 179.899 176.870 0.141 0.000 1.092 154 L CA 2.045 56.940 54.840 0.092 0.000 0.759 154 L CB -0.638 41.424 42.059 0.004 0.000 0.903 154 L HN 0.180 nan 8.230 nan 0.000 0.435 155 T N -1.565 113.054 114.554 0.109 0.000 2.942 155 T HA -0.121 4.229 4.350 0.000 0.000 0.265 155 T C 1.900 176.730 174.700 0.218 0.000 1.062 155 T CA 0.984 63.203 62.100 0.199 0.000 1.139 155 T CB 0.013 68.973 68.868 0.153 0.000 0.883 155 T HN 0.237 nan 8.240 nan 0.000 0.468 156 K N 0.252 120.744 120.400 0.153 0.000 2.155 156 K HA 0.000 4.320 4.320 0.000 0.000 0.203 156 K C 1.972 178.661 176.600 0.149 0.000 1.052 156 K CA 0.862 57.220 56.287 0.119 0.000 0.948 156 K CB -0.190 32.365 32.500 0.092 0.000 0.728 156 K HN 0.515 nan 8.250 nan 0.000 0.448 157 Y N -0.154 120.181 120.300 0.059 0.000 2.133 157 Y HA -0.266 4.284 4.550 0.000 0.000 0.287 157 Y C 2.019 177.986 175.900 0.112 0.000 1.134 157 Y CA 1.057 59.194 58.100 0.062 0.000 1.133 157 Y CB -0.162 38.325 38.460 0.044 0.000 0.987 157 Y HN -0.056 nan 8.280 nan 0.000 0.502 158 F N 1.930 121.715 119.950 -0.274 0.000 2.091 158 F HA -0.316 4.211 4.527 0.000 0.000 0.299 158 F C 2.692 178.262 175.800 -0.385 0.000 1.103 158 F CA 2.240 60.011 58.000 -0.382 0.000 1.228 158 F CB -1.126 37.803 39.000 -0.118 0.000 0.984 158 F HN 0.308 nan 8.300 nan 0.000 0.477 159 Q N -0.405 119.192 119.800 -0.337 0.000 2.061 159 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 159 Q C 2.304 178.023 176.000 -0.468 0.000 0.984 159 Q CA 2.381 57.711 55.803 -0.789 0.000 0.846 159 Q CB -0.220 28.301 28.738 -0.361 0.000 0.902 159 Q HN 0.372 nan 8.270 nan 0.000 0.421 160 S N -0.081 115.498 115.700 -0.201 0.000 2.359 160 S HA -0.169 4.302 4.470 0.000 0.000 0.223 160 S C 1.981 176.514 174.600 -0.112 0.000 1.039 160 S CA 1.529 59.672 58.200 -0.096 0.000 1.042 160 S CB -0.454 62.762 63.200 0.028 0.000 0.915 160 S HN 0.305 nan 8.310 nan 0.000 0.439 161 V N 2.007 121.844 119.914 -0.128 0.000 2.392 161 V HA -0.214 3.906 4.120 0.000 0.000 0.249 161 V C 2.586 178.618 176.094 -0.105 0.000 1.059 161 V CA 1.670 63.927 62.300 -0.071 0.000 1.051 161 V CB -1.233 30.554 31.823 -0.060 0.000 0.658 161 V HN 0.560 nan 8.190 nan 0.000 0.455 162 A N -0.053 122.633 122.820 -0.224 0.000 1.969 162 A HA -0.255 4.065 4.320 0.000 0.000 0.218 162 A C 2.035 179.474 177.584 -0.242 0.000 1.169 162 A CA 1.939 53.779 52.037 -0.329 0.000 0.635 162 A CB -0.545 18.136 19.000 -0.530 0.000 0.810 162 A HN 0.596 nan 8.150 nan 0.000 0.445 163 D N -0.117 120.156 120.400 -0.212 0.000 2.123 163 D HA -0.129 4.511 4.640 0.000 0.000 0.200 163 D C 1.976 178.229 176.300 -0.078 0.000 0.976 163 D CA 1.947 55.870 54.000 -0.129 0.000 0.831 163 D CB -0.125 40.611 40.800 -0.106 0.000 0.974 163 D HN 0.326 nan 8.370 nan 0.000 0.469 164 V N -1.189 118.695 119.914 -0.051 0.000 2.427 164 V HA -0.139 3.981 4.120 0.000 0.000 0.248 164 V C 2.213 178.312 176.094 0.009 0.000 1.051 164 V CA 1.039 63.339 62.300 0.000 0.000 1.048 164 V CB -0.704 31.149 31.823 0.050 0.000 0.666 164 V HN 0.120 nan 8.190 nan 0.000 0.456 165 M N 1.069 120.656 119.600 -0.022 0.000 2.374 165 M HA -0.040 4.440 4.480 0.000 0.000 0.264 165 M C 2.211 178.486 176.300 -0.043 0.000 1.067 165 M CA 1.680 56.972 55.300 -0.014 0.000 1.103 165 M CB -1.358 31.164 32.600 -0.130 0.000 1.402 165 M HN 0.574 nan 8.290 nan 0.000 0.444 166 S N -0.078 115.578 115.700 -0.073 0.000 2.427 166 S HA 0.012 4.482 4.470 0.000 0.000 0.224 166 S C 1.937 176.486 174.600 -0.086 0.000 1.047 166 S CA 0.574 58.731 58.200 -0.072 0.000 0.953 166 S CB 0.139 63.295 63.200 -0.073 0.000 0.824 166 S HN 0.312 nan 8.310 nan 0.000 0.502 167 K N 2.152 122.494 120.400 -0.097 0.000 2.026 167 K HA 0.031 4.351 4.320 0.000 0.000 0.208 167 K C 2.136 178.566 176.600 -0.283 0.000 1.048 167 K CA 1.015 57.208 56.287 -0.157 0.000 0.929 167 K CB -0.545 31.889 32.500 -0.110 0.000 0.713 167 K HN 0.408 nan 8.250 nan 0.000 0.439 168 L N 0.092 121.208 121.223 -0.178 0.000 2.263 168 L HA -0.262 4.078 4.340 0.000 0.000 0.216 168 L C 1.498 178.260 176.870 -0.181 0.000 1.111 168 L CA 1.529 56.267 54.840 -0.170 0.000 0.773 168 L CB -0.426 41.658 42.059 0.041 0.000 0.906 168 L HN 0.265 nan 8.230 nan 0.000 0.439 169 Q N 0.242 119.966 119.800 -0.128 0.000 2.364 169 Q HA -0.145 4.195 4.340 0.000 0.000 0.207 169 Q C 1.071 177.023 176.000 -0.081 0.000 0.970 169 Q CA 1.318 57.092 55.803 -0.047 0.000 0.888 169 Q CB -0.053 28.678 28.738 -0.012 0.000 0.951 169 Q HN 0.631 nan 8.270 nan 0.000 0.469 170 D N -0.717 119.527 120.400 -0.260 0.000 2.363 170 D HA -0.078 4.562 4.640 0.000 0.000 0.220 170 D C 0.435 176.736 176.300 0.002 0.000 0.994 170 D CA 0.874 54.752 54.000 -0.204 0.000 0.890 170 D CB 0.082 40.691 40.800 -0.318 0.000 0.906 170 D HN 0.455 nan 8.370 nan 0.000 0.530 171 Y N -0.517 119.775 120.300 -0.013 0.000 2.531 171 Y HA 0.347 4.897 4.550 0.000 0.000 0.249 171 Y C 0.491 176.349 175.900 -0.069 0.000 1.168 171 Y CA -0.533 57.537 58.100 -0.049 0.000 1.226 171 Y CB 1.003 39.428 38.460 -0.058 0.000 1.177 171 Y HN -0.227 nan 8.280 nan 0.000 0.527 172 I N 1.318 121.948 120.570 0.100 0.000 2.411 172 I HA 0.254 4.424 4.170 0.000 0.000 0.284 172 I C -0.406 175.748 176.117 0.061 0.000 1.012 172 I CA -0.342 60.992 61.300 0.056 0.000 1.119 172 I CB 1.425 39.502 38.000 0.128 0.000 1.261 172 I HN -0.048 nan 8.210 nan 0.000 0.448 173 S N 4.375 120.054 115.700 -0.034 0.000 2.661 173 S HA 0.885 5.355 4.470 0.000 0.000 0.285 173 S C -0.539 173.916 174.600 -0.241 0.000 1.138 173 S CA -0.966 57.148 58.200 -0.144 0.000 0.855 173 S CB 1.847 64.953 63.200 -0.156 0.000 1.136 173 S HN 0.604 nan 8.310 nan 0.000 0.484 174 A N 1.068 123.591 122.820 -0.496 0.000 2.366 174 A HA 0.598 4.918 4.320 0.000 0.000 0.272 174 A C 0.995 178.440 177.584 -0.233 0.000 1.135 174 A CA -0.511 51.298 52.037 -0.380 0.000 0.804 174 A CB 0.531 19.184 19.000 -0.578 0.000 1.064 174 A HN 0.747 nan 8.150 nan 0.000 0.499 175 K N 1.054 121.367 120.400 -0.145 0.000 2.063 175 K HA 0.024 4.344 4.320 0.000 0.000 0.204 175 K C 0.381 176.928 176.600 -0.088 0.000 1.039 175 K CA 2.316 58.540 56.287 -0.105 0.000 0.957 175 K CB -0.127 32.329 32.500 -0.073 0.000 0.764 175 K HN 0.965 nan 8.250 nan 0.000 0.447 176 D N -2.468 117.893 120.400 -0.065 0.000 3.766 176 D HA 0.109 4.749 4.640 0.000 0.000 0.154 176 D C 0.461 176.744 176.300 -0.029 0.000 1.496 176 D CA -0.379 53.593 54.000 -0.047 0.000 1.389 176 D CB -0.239 40.544 40.800 -0.029 0.000 1.737 176 D HN -0.234 nan 8.370 nan 0.000 0.404 177 D N -1.579 118.817 120.400 -0.007 0.000 2.392 177 D HA 0.178 4.818 4.640 0.000 0.000 0.206 177 D C 0.313 176.630 176.300 0.028 0.000 1.046 177 D CA 0.740 54.747 54.000 0.012 0.000 0.865 177 D CB 0.505 41.312 40.800 0.011 0.000 0.969 177 D HN 0.477 nan 8.370 nan 0.000 0.509 178 K N -0.992 119.424 120.400 0.027 0.000 2.609 178 K HA 0.288 4.608 4.320 0.000 0.000 0.195 178 K C 0.030 176.660 176.600 0.050 0.000 1.144 178 K CA -0.451 55.862 56.287 0.043 0.000 1.084 178 K CB 0.667 33.191 32.500 0.040 0.000 0.877 178 K HN -0.220 nan 8.250 nan 0.000 0.540 179 N N 0.923 119.642 118.700 0.032 0.000 2.262 179 N HA 0.452 5.192 4.740 0.000 0.000 0.295 179 N C -1.556 173.950 175.510 -0.007 0.000 1.161 179 N CA -0.753 52.318 53.050 0.034 0.000 0.767 179 N CB 1.952 40.453 38.487 0.023 0.000 1.499 179 N HN -0.026 nan 8.380 nan 0.000 0.476 180 M N 1.161 120.755 119.600 -0.009 0.000 2.395 180 M HA 0.296 4.776 4.480 0.000 0.000 0.307 180 M C -0.871 175.357 176.300 -0.121 0.000 1.091 180 M CA -0.505 54.727 55.300 -0.113 0.000 0.919 180 M CB 1.705 34.130 32.600 -0.292 0.000 1.662 180 M HN 0.119 nan 8.290 nan 0.000 0.440 181 K N 4.706 125.010 120.400 -0.161 0.000 2.265 181 K HA 0.549 4.869 4.320 0.000 0.000 0.267 181 K C -1.801 174.671 176.600 -0.214 0.000 0.994 181 K CA -0.349 55.826 56.287 -0.186 0.000 0.860 181 K CB 0.981 33.391 32.500 -0.150 0.000 1.099 181 K HN 0.912 nan 8.250 nan 0.000 0.448 182 I N 3.108 123.487 120.570 -0.318 0.000 2.478 182 I HA 0.222 4.392 4.170 0.000 0.000 0.287 182 I C -0.976 174.934 176.117 -0.345 0.000 1.042 182 I CA -0.581 60.514 61.300 -0.341 0.000 1.067 182 I CB 1.551 39.239 38.000 -0.519 0.000 1.233 182 I HN 0.431 nan 8.210 nan 0.000 0.431 183 D N 6.473 126.738 120.400 -0.225 0.000 2.631 183 D HA 0.218 4.858 4.640 0.000 0.000 0.227 183 D C 1.295 177.465 176.300 -0.216 0.000 1.146 183 D CA 0.119 53.974 54.000 -0.241 0.000 1.009 183 D CB 1.317 41.942 40.800 -0.292 0.000 1.057 183 D HN 0.835 nan 8.370 nan 0.000 0.509 184 G N 1.161 109.804 108.800 -0.262 0.000 2.450 184 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 184 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 184 G C 1.586 176.425 174.900 -0.101 0.000 1.130 184 G CA 0.812 45.793 45.100 -0.199 0.000 0.760 184 G HN 0.502 nan 8.290 nan 0.000 0.557 185 G N 0.773 109.499 108.800 -0.124 0.000 2.421 185 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 185 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 185 G C 1.814 176.667 174.900 -0.079 0.000 1.171 185 G CA 1.053 46.100 45.100 -0.088 0.000 0.775 185 G HN 0.472 nan 8.290 nan 0.000 0.543 186 K N -0.059 120.247 120.400 -0.156 0.000 2.148 186 K HA 0.092 4.412 4.320 0.000 0.000 0.204 186 K C 2.416 179.060 176.600 0.072 0.000 1.050 186 K CA 0.673 56.858 56.287 -0.171 0.000 0.942 186 K CB -0.152 31.949 32.500 -0.665 0.000 0.724 186 K HN 0.357 nan 8.250 nan 0.000 0.446 187 I N 1.248 121.894 120.570 0.127 0.000 2.286 187 I HA -0.232 3.938 4.170 0.000 0.000 0.245 187 I C 2.608 178.817 176.117 0.152 0.000 1.104 187 I CA 1.002 62.427 61.300 0.208 0.000 1.397 187 I CB -0.219 37.882 38.000 0.168 0.000 1.072 187 I HN 0.142 nan 8.210 nan 0.000 0.417 188 K N 1.566 122.026 120.400 0.101 0.000 2.063 188 K HA -0.218 4.102 4.320 0.000 0.000 0.208 188 K C 2.192 178.839 176.600 0.078 0.000 1.048 188 K CA 1.659 58.005 56.287 0.099 0.000 0.928 188 K CB -0.103 32.434 32.500 0.062 0.000 0.713 188 K HN 0.295 nan 8.250 nan 0.000 0.442 189 A N 1.458 124.311 122.820 0.056 0.000 1.933 189 A HA -0.148 4.172 4.320 0.000 0.000 0.218 189 A C 2.095 179.709 177.584 0.051 0.000 1.175 189 A CA 1.150 53.211 52.037 0.041 0.000 0.628 189 A CB -0.507 18.509 19.000 0.025 0.000 0.814 189 A HN 0.423 nan 8.150 nan 0.000 0.444 190 L N -0.728 120.547 121.223 0.087 0.000 2.072 190 L HA -0.068 4.272 4.340 0.000 0.000 0.205 190 L C 2.354 179.267 176.870 0.071 0.000 1.079 190 L CA 1.314 56.203 54.840 0.083 0.000 0.752 190 L CB -0.276 41.852 42.059 0.115 0.000 0.906 190 L HN 0.406 nan 8.230 nan 0.000 0.436 191 I N -0.245 120.387 120.570 0.103 0.000 2.286 191 I HA -0.316 3.855 4.170 0.000 0.000 0.248 191 I C 2.516 178.668 176.117 0.059 0.000 1.115 191 I CA 0.965 62.329 61.300 0.106 0.000 1.392 191 I CB -0.113 37.986 38.000 0.165 0.000 1.065 191 I HN 0.333 nan 8.210 nan 0.000 0.418 192 Q N 0.954 120.779 119.800 0.041 0.000 2.170 192 Q HA -0.277 4.063 4.340 0.000 0.000 0.203 192 Q C 2.040 178.002 176.000 -0.063 0.000 0.976 192 Q CA 1.806 57.611 55.803 0.003 0.000 0.858 192 Q CB -0.249 28.493 28.738 0.006 0.000 0.907 192 Q HN 0.547 nan 8.270 nan 0.000 0.433 193 Q N -1.063 118.689 119.800 -0.081 0.000 2.079 193 Q HA -0.100 4.241 4.340 0.000 0.000 0.200 193 Q C 1.833 177.683 176.000 -0.251 0.000 0.974 193 Q CA 1.779 57.452 55.803 -0.217 0.000 0.840 193 Q CB -0.085 28.585 28.738 -0.113 0.000 0.898 193 Q HN 0.304 nan 8.270 nan 0.000 0.430 194 V N 0.897 120.770 119.914 -0.068 0.000 2.392 194 V HA -0.279 3.841 4.120 0.000 0.000 0.249 194 V C 2.245 178.349 176.094 0.017 0.000 1.059 194 V CA 1.799 64.106 62.300 0.011 0.000 1.051 194 V CB -0.507 31.356 31.823 0.066 0.000 0.658 194 V HN 0.425 nan 8.190 nan 0.000 0.455 195 I N -0.084 120.483 120.570 -0.005 0.000 2.252 195 I HA -0.202 3.968 4.170 0.000 0.000 0.245 195 I C 2.263 178.365 176.117 -0.026 0.000 1.102 195 I CA 1.506 62.808 61.300 0.003 0.000 1.385 195 I CB -0.502 37.502 38.000 0.007 0.000 1.064 195 I HN 0.293 nan 8.210 nan 0.000 0.414 196 D N 0.012 120.348 120.400 -0.107 0.000 2.144 196 D HA -0.163 4.477 4.640 0.000 0.000 0.199 196 D C 1.559 177.901 176.300 0.070 0.000 0.984 196 D CA 1.359 55.300 54.000 -0.098 0.000 0.834 196 D CB -0.247 40.396 40.800 -0.261 0.000 0.955 196 D HN 0.417 nan 8.370 nan 0.000 0.465 197 H N -0.239 118.847 119.070 0.027 0.000 2.505 197 H HA 0.271 4.827 4.556 0.000 0.000 0.289 197 H C 0.493 175.836 175.328 0.025 0.000 1.052 197 H CA -0.404 55.658 56.048 0.023 0.000 1.156 197 H CB -0.498 29.280 29.762 0.027 0.000 1.507 197 H HN 0.097 nan 8.280 nan 0.000 0.548 198 L N 3.467 124.759 121.223 0.114 0.000 2.543 198 L HA 0.016 4.357 4.340 0.000 0.000 0.285 198 L C -1.449 175.443 176.870 0.037 0.000 1.236 198 L CA -1.173 53.702 54.840 0.058 0.000 0.871 198 L CB 0.234 42.283 42.059 -0.017 0.000 1.121 198 L HN 0.090 nan 8.230 nan 0.000 0.501 199 P HA 0.113 nan 4.420 nan 0.000 0.278 199 P C -0.691 176.592 177.300 -0.028 0.000 1.238 199 P CA -0.376 62.728 63.100 0.008 0.000 0.794 199 P CB 1.362 33.076 31.700 0.024 0.000 0.955 200 T N 1.784 116.320 114.554 -0.030 0.000 2.856 200 T HA 0.680 5.030 4.350 0.000 0.000 0.283 200 T C -0.678 173.988 174.700 -0.056 0.000 1.008 200 T CA -0.640 61.432 62.100 -0.047 0.000 0.997 200 T CB 0.188 69.033 68.868 -0.039 0.000 0.992 200 T HN 0.213 nan 8.240 nan 0.000 0.454 201 M N 3.824 123.378 119.600 -0.076 0.000 2.253 201 M HA 0.437 4.917 4.480 0.000 0.000 0.314 201 M C -0.663 175.569 176.300 -0.113 0.000 1.019 201 M CA -0.685 54.558 55.300 -0.095 0.000 0.932 201 M CB 2.113 34.643 32.600 -0.116 0.000 1.606 201 M HN 0.481 nan 8.290 nan 0.000 0.430 202 Q N 2.945 122.680 119.800 -0.107 0.000 2.278 202 Q HA 0.580 4.920 4.340 0.000 0.000 0.257 202 Q C -1.446 174.461 176.000 -0.155 0.000 0.928 202 Q CA -0.076 55.660 55.803 -0.111 0.000 0.932 202 Q CB 0.848 29.539 28.738 -0.078 0.000 1.221 202 Q HN 0.754 nan 8.270 nan 0.000 0.434 203 L N 5.941 127.049 121.223 -0.190 0.000 2.453 203 L HA 0.423 4.763 4.340 0.000 0.000 0.261 203 L C -1.709 175.062 176.870 -0.165 0.000 1.179 203 L CA -1.949 52.732 54.840 -0.264 0.000 0.813 203 L CB 0.404 42.263 42.059 -0.334 0.000 1.110 203 L HN 0.671 nan 8.230 nan 0.000 0.466 204 P HA 0.035 nan 4.420 nan 0.000 0.269 204 P C -0.980 176.298 177.300 -0.037 0.000 1.209 204 P CA -0.344 62.714 63.100 -0.070 0.000 0.776 204 P CB 0.475 32.152 31.700 -0.037 0.000 0.876 205 K N 1.219 121.609 120.400 -0.017 0.000 2.511 205 K HA 0.241 4.561 4.320 0.000 0.000 0.280 205 K C 1.298 177.909 176.600 0.017 0.000 1.008 205 K CA 1.602 57.888 56.287 -0.003 0.000 1.050 205 K CB -0.638 31.863 32.500 0.000 0.000 0.889 205 K HN 0.814 nan 8.250 nan 0.000 0.484 206 G N 1.544 110.358 108.800 0.023 0.000 2.176 206 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 206 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 206 G C 0.008 174.950 174.900 0.071 0.000 1.024 206 G CA 0.062 45.187 45.100 0.041 0.000 0.755 206 G HN 0.796 nan 8.290 nan 0.000 0.507 207 A N -0.138 122.729 122.820 0.078 0.000 2.327 207 A HA 0.564 4.884 4.320 0.000 0.000 0.283 207 A C 0.457 178.161 177.584 0.200 0.000 1.127 207 A CA 0.056 52.193 52.037 0.165 0.000 0.810 207 A CB 0.601 19.656 19.000 0.091 0.000 1.066 207 A HN 0.378 nan 8.150 nan 0.000 0.492 208 D N 2.723 123.287 120.400 0.273 0.000 2.367 208 D HA 0.123 4.763 4.640 0.000 0.000 0.255 208 D C 1.023 177.492 176.300 0.280 0.000 1.300 208 D CA 0.043 54.158 54.000 0.193 0.000 0.959 208 D CB 0.193 41.047 40.800 0.089 0.000 1.064 208 D HN 0.456 nan 8.370 nan 0.000 0.509 209 I N 3.131 123.813 120.570 0.188 0.000 2.179 209 I HA -0.288 3.882 4.170 0.000 0.000 0.242 209 I C 2.494 178.697 176.117 0.143 0.000 1.088 209 I CA 1.089 62.491 61.300 0.170 0.000 1.357 209 I CB -0.130 37.920 38.000 0.084 0.000 1.051 209 I HN 0.415 nan 8.210 nan 0.000 0.409 210 A N 1.420 124.291 122.820 0.086 0.000 1.940 210 A HA -0.256 4.064 4.320 0.000 0.000 0.219 210 A C 2.368 179.974 177.584 0.036 0.000 1.176 210 A CA 2.173 54.240 52.037 0.051 0.000 0.631 210 A CB -0.674 18.343 19.000 0.028 0.000 0.814 210 A HN 0.543 nan 8.150 nan 0.000 0.446 211 R N -1.985 118.524 120.500 0.014 0.000 2.090 211 R HA -0.100 4.240 4.340 0.000 0.000 0.228 211 R C 1.809 178.036 176.300 -0.122 0.000 1.110 211 R CA 1.415 57.461 56.100 -0.089 0.000 0.973 211 R CB -0.695 29.497 30.300 -0.180 0.000 0.869 211 R HN 0.541 nan 8.270 nan 0.000 0.440 212 W N 1.063 122.354 121.300 -0.015 0.000 2.425 212 W HA 0.137 4.797 4.660 0.000 0.000 0.277 212 W C 2.359 178.856 176.519 -0.035 0.000 1.231 212 W CA 0.608 57.931 57.345 -0.037 0.000 1.248 212 W CB 0.094 29.518 29.460 -0.061 0.000 1.117 212 W HN 0.057 nan 8.180 nan 0.000 0.568 213 R N 0.708 121.312 120.500 0.174 0.000 2.073 213 R HA -0.163 4.177 4.340 0.000 0.000 0.234 213 R C 2.245 178.582 176.300 0.060 0.000 1.134 213 R CA 1.558 57.716 56.100 0.096 0.000 0.952 213 R CB -0.544 29.794 30.300 0.064 0.000 0.850 213 R HN 0.111 nan 8.270 nan 0.000 0.433 214 K N 1.191 121.611 120.400 0.033 0.000 2.217 214 K HA -0.174 4.146 4.320 0.000 0.000 0.202 214 K C 1.721 178.330 176.600 0.014 0.000 1.051 214 K CA 1.527 57.821 56.287 0.012 0.000 0.952 214 K CB 0.152 32.647 32.500 -0.008 0.000 0.736 214 K HN 0.160 nan 8.250 nan 0.000 0.453 215 E N 0.813 121.022 120.200 0.015 0.000 2.051 215 E HA -0.085 4.265 4.350 0.000 0.000 0.189 215 E C 2.129 178.789 176.600 0.101 0.000 0.979 215 E CA 0.591 57.009 56.400 0.031 0.000 0.803 215 E CB -0.013 29.653 29.700 -0.056 0.000 0.761 215 E HN 0.304 nan 8.360 nan 0.000 0.451 216 L N 0.047 121.348 121.223 0.130 0.000 2.141 216 L HA 0.107 4.447 4.340 0.000 0.000 0.209 216 L C 1.431 178.343 176.870 0.069 0.000 1.094 216 L CA 0.617 55.526 54.840 0.116 0.000 0.763 216 L CB -0.732 41.387 42.059 0.101 0.000 0.908 216 L HN 0.444 nan 8.230 nan 0.000 0.437 217 G N -0.302 108.528 108.800 0.051 0.000 2.582 217 G HA2 -0.229 3.731 3.960 0.000 0.000 0.222 217 G HA3 -0.229 3.731 3.960 0.000 0.000 0.222 217 G C -0.057 174.853 174.900 0.016 0.000 1.311 217 G CA -0.073 45.044 45.100 0.029 0.000 0.915 217 G HN 0.064 nan 8.290 nan 0.000 0.528 218 D N 0.204 120.609 120.400 0.009 0.000 2.123 218 D HA 0.030 4.670 4.640 0.000 0.000 0.200 218 D C 2.753 179.049 176.300 -0.007 0.000 0.976 218 D CA 1.615 55.615 54.000 0.001 0.000 0.831 218 D CB -0.376 40.424 40.800 0.001 0.000 0.974 218 D HN 0.832 nan 8.370 nan 0.000 0.469 219 A N 0.609 123.426 122.820 -0.006 0.000 2.234 219 A HA 0.021 4.341 4.320 0.000 0.000 0.216 219 A C 1.096 178.652 177.584 -0.046 0.000 1.167 219 A CA 0.693 52.720 52.037 -0.017 0.000 0.698 219 A CB 0.152 19.150 19.000 -0.003 0.000 0.779 219 A HN 0.089 nan 8.150 nan 0.000 0.475 220 V N -1.948 117.945 119.914 -0.036 0.000 3.160 220 V HA 0.673 4.793 4.120 0.000 0.000 0.310 220 V C -0.445 175.629 176.094 -0.034 0.000 1.181 220 V CA -0.458 61.812 62.300 -0.051 0.000 1.047 220 V CB 2.444 34.239 31.823 -0.045 0.000 1.068 220 V HN 0.157 nan 8.190 nan 0.000 0.441 221 S N 1.382 117.057 115.700 -0.041 0.000 2.546 221 S HA 0.747 5.217 4.470 0.000 0.000 0.274 221 S C -1.330 173.253 174.600 -0.029 0.000 1.121 221 S CA -0.420 57.764 58.200 -0.027 0.000 0.887 221 S CB 1.638 64.819 63.200 -0.031 0.000 1.094 221 S HN 0.489 nan 8.310 nan 0.000 0.474 222 I N 1.750 122.312 120.570 -0.013 0.000 2.466 222 I HA 0.384 4.554 4.170 0.000 0.000 0.289 222 I C 0.067 176.177 176.117 -0.011 0.000 1.026 222 I CA -0.567 60.723 61.300 -0.016 0.000 1.078 222 I CB 2.090 40.092 38.000 0.003 0.000 1.249 222 I HN 0.398 nan 8.210 nan 0.000 0.429 223 S N 3.138 118.825 115.700 -0.022 0.000 2.593 223 S HA 0.059 4.529 4.470 0.000 0.000 0.269 223 S C 0.756 175.351 174.600 -0.009 0.000 1.334 223 S CA -0.480 57.711 58.200 -0.016 0.000 1.015 223 S CB 0.765 63.952 63.200 -0.022 0.000 0.912 223 S HN 0.572 nan 8.310 nan 0.000 0.541 224 D N 1.332 121.730 120.400 -0.004 0.000 2.351 224 D HA -0.050 4.590 4.640 0.000 0.000 0.216 224 D C 1.298 177.596 176.300 -0.003 0.000 0.968 224 D CA 0.815 54.817 54.000 0.002 0.000 0.899 224 D CB -0.177 40.625 40.800 0.003 0.000 0.907 224 D HN 0.472 nan 8.370 nan 0.000 0.514 225 S N -0.859 114.834 115.700 -0.011 0.000 2.575 225 S HA 0.318 4.788 4.470 0.000 0.000 0.215 225 S C 1.661 176.244 174.600 -0.029 0.000 0.966 225 S CA 0.236 58.426 58.200 -0.017 0.000 0.911 225 S CB 0.636 63.825 63.200 -0.018 0.000 0.780 225 S HN 0.310 nan 8.310 nan 0.000 0.514 226 G N 0.987 109.768 108.800 -0.033 0.000 2.143 226 G HA2 -0.238 3.722 3.960 0.000 0.000 0.248 226 G HA3 -0.238 3.722 3.960 0.000 0.000 0.248 226 G C -0.057 174.791 174.900 -0.086 0.000 0.991 226 G CA -0.003 45.061 45.100 -0.060 0.000 0.689 226 G HN 0.515 nan 8.290 nan 0.000 0.522 227 V N 1.083 120.957 119.914 -0.066 0.000 2.348 227 V HA 0.540 4.660 4.120 0.000 0.000 0.270 227 V C 0.813 176.862 176.094 -0.075 0.000 1.037 227 V CA -0.252 62.005 62.300 -0.072 0.000 0.872 227 V CB 1.531 33.322 31.823 -0.052 0.000 1.002 227 V HN 0.765 nan 8.190 nan 0.000 0.464 228 V N 6.184 126.038 119.914 -0.100 0.000 2.406 228 V HA 0.707 4.827 4.120 0.000 0.000 0.272 228 V C 0.414 176.454 176.094 -0.090 0.000 1.043 228 V CA 0.303 62.545 62.300 -0.096 0.000 0.915 228 V CB 1.530 33.276 31.823 -0.128 0.000 0.988 228 V HN 1.036 nan 8.190 nan 0.000 0.466 229 T N 4.604 119.109 114.554 -0.081 0.000 2.940 229 T HA 0.688 5.038 4.350 0.000 0.000 0.288 229 T C -0.358 174.268 174.700 -0.122 0.000 1.033 229 T CA -0.777 61.268 62.100 -0.091 0.000 1.033 229 T CB 1.506 70.331 68.868 -0.071 0.000 1.079 229 T HN 0.595 nan 8.240 nan 0.000 0.496 230 I N 2.618 123.083 120.570 -0.175 0.000 2.325 230 I HA 0.234 4.404 4.170 0.000 0.000 0.291 230 I C 0.791 176.769 176.117 -0.232 0.000 1.019 230 I CA -0.584 60.548 61.300 -0.280 0.000 1.302 230 I CB 0.664 38.346 38.000 -0.531 0.000 1.401 230 I HN 0.678 nan 8.210 nan 0.000 0.485 231 N N 8.613 127.206 118.700 -0.178 0.000 2.447 231 N HA 0.044 4.784 4.740 0.000 0.000 0.263 231 N C -1.682 173.762 175.510 -0.110 0.000 1.226 231 N CA -0.897 52.088 53.050 -0.109 0.000 0.906 231 N CB 0.747 39.195 38.487 -0.065 0.000 1.060 231 N HN 0.455 nan 8.380 nan 0.000 0.468 232 P HA 0.084 nan 4.420 nan 0.000 0.255 232 P C -0.282 177.021 177.300 0.005 0.000 1.248 232 P CA 0.283 63.366 63.100 -0.028 0.000 0.807 232 P CB 0.387 32.076 31.700 -0.019 0.000 1.150 233 D N 1.583 121.982 120.400 -0.002 0.000 2.154 233 D HA -0.222 4.418 4.640 0.000 0.000 0.190 233 D C 1.793 178.103 176.300 0.017 0.000 1.003 233 D CA 1.759 55.764 54.000 0.008 0.000 0.849 233 D CB -0.441 40.361 40.800 0.002 0.000 0.942 233 D HN 0.248 nan 8.370 nan 0.000 0.446 234 K N -0.223 120.193 120.400 0.027 0.000 2.103 234 K HA 0.082 4.402 4.320 0.000 0.000 0.204 234 K C 2.188 178.794 176.600 0.010 0.000 1.052 234 K CA 0.354 56.652 56.287 0.017 0.000 0.945 234 K CB -0.071 32.450 32.500 0.035 0.000 0.722 234 K HN 0.108 nan 8.250 nan 0.000 0.443 235 L N 0.706 121.960 121.223 0.052 0.000 2.131 235 L HA -0.182 4.158 4.340 0.000 0.000 0.210 235 L C 2.181 179.082 176.870 0.052 0.000 1.092 235 L CA 1.107 55.982 54.840 0.058 0.000 0.759 235 L CB -0.319 41.803 42.059 0.105 0.000 0.903 235 L HN 0.200 nan 8.230 nan 0.000 0.435 236 I N -0.639 119.958 120.570 0.045 0.000 2.202 236 I HA -0.259 3.911 4.170 0.000 0.000 0.242 236 I C 2.584 178.738 176.117 0.062 0.000 1.091 236 I CA 1.092 62.423 61.300 0.052 0.000 1.368 236 I CB -0.252 37.771 38.000 0.037 0.000 1.058 236 I HN 0.126 nan 8.210 nan 0.000 0.410 237 K N 0.328 120.753 120.400 0.041 0.000 2.063 237 K HA -0.175 4.145 4.320 0.000 0.000 0.208 237 K C 2.121 178.766 176.600 0.076 0.000 1.048 237 K CA 1.649 57.964 56.287 0.046 0.000 0.928 237 K CB -0.308 32.198 32.500 0.011 0.000 0.713 237 K HN 0.364 nan 8.250 nan 0.000 0.442 238 M N 0.174 119.790 119.600 0.027 0.000 2.067 238 M HA -0.153 4.327 4.480 0.000 0.000 0.260 238 M C 2.407 178.908 176.300 0.335 0.000 1.069 238 M CA 1.441 56.776 55.300 0.058 0.000 1.117 238 M CB -0.333 32.121 32.600 -0.243 0.000 1.334 238 M HN 0.056 nan 8.290 nan 0.000 0.407 239 R N 0.755 121.390 120.500 0.225 0.000 2.081 239 R HA -0.177 4.163 4.340 0.000 0.000 0.235 239 R C 0.831 177.255 176.300 0.207 0.000 1.131 239 R CA 1.921 58.155 56.100 0.223 0.000 0.960 239 R CB -0.539 29.845 30.300 0.140 0.000 0.856 239 R HN 0.300 nan 8.270 nan 0.000 0.436 240 D N -0.047 120.456 120.400 0.173 0.000 2.371 240 D HA -0.060 4.580 4.640 0.000 0.000 0.221 240 D C 1.624 178.044 176.300 0.201 0.000 0.986 240 D CA 1.116 55.207 54.000 0.152 0.000 0.899 240 D CB 0.242 41.108 40.800 0.110 0.000 0.902 240 D HN 0.379 nan 8.370 nan 0.000 0.530 241 S N -0.700 115.178 115.700 0.297 0.000 2.486 241 S HA 0.031 4.501 4.470 0.000 0.000 0.220 241 S C 0.887 175.763 174.600 0.460 0.000 1.011 241 S CA -0.336 58.106 58.200 0.404 0.000 0.921 241 S CB 0.197 63.706 63.200 0.515 0.000 0.785 241 S HN -0.079 nan 8.310 nan 0.000 0.517 242 L N 3.254 124.695 121.223 0.365 0.000 2.482 242 L HA 0.461 4.801 4.340 0.000 0.000 0.273 242 L C -1.825 175.084 176.870 0.066 0.000 1.228 242 L CA -1.429 53.513 54.840 0.170 0.000 0.827 242 L CB -0.532 41.598 42.059 0.118 0.000 1.099 242 L HN 0.243 nan 8.230 nan 0.000 0.494 243 P HA 0.513 nan 4.420 nan 0.000 0.292 243 P C -2.858 174.344 177.300 -0.164 0.000 1.304 243 P CA -1.951 61.071 63.100 -0.130 0.000 0.848 243 P CB 0.618 32.081 31.700 -0.395 0.000 1.260 244 P HA 0.122 nan 4.420 nan 0.000 0.274 244 P C -0.303 176.883 177.300 -0.191 0.000 1.246 244 P CA 0.056 63.079 63.100 -0.128 0.000 0.795 244 P CB 0.216 31.861 31.700 -0.091 0.000 1.006 245 D N -0.359 119.942 120.400 -0.165 0.000 2.400 245 D HA 0.245 4.885 4.640 0.000 0.000 0.238 245 D C 1.592 177.778 176.300 -0.190 0.000 1.157 245 D CA 1.677 55.562 54.000 -0.192 0.000 0.889 245 D CB -0.183 40.515 40.800 -0.171 0.000 1.199 245 D HN 0.692 nan 8.370 nan 0.000 0.436 246 G N 1.271 109.949 108.800 -0.204 0.000 2.184 246 G HA2 -0.290 3.670 3.960 0.000 0.000 0.264 246 G HA3 -0.290 3.670 3.960 0.000 0.000 0.264 246 G C 0.605 175.377 174.900 -0.212 0.000 0.975 246 G CA 0.608 45.600 45.100 -0.180 0.000 0.642 246 G HN 0.597 nan 8.290 nan 0.000 0.536 247 T N 0.491 114.866 114.554 -0.298 0.000 2.928 247 T HA 0.426 4.776 4.350 0.000 0.000 0.305 247 T C 0.430 174.882 174.700 -0.415 0.000 1.035 247 T CA 0.747 62.608 62.100 -0.398 0.000 1.145 247 T CB 1.927 70.408 68.868 -0.645 0.000 0.963 247 T HN 1.482 nan 8.240 nan 0.000 0.545 248 V N 3.536 123.267 119.914 -0.304 0.000 2.443 248 V HA 0.691 4.811 4.120 0.000 0.000 0.293 248 V C -1.577 174.511 176.094 -0.010 0.000 1.021 248 V CA -0.869 61.323 62.300 -0.180 0.000 0.848 248 V CB 1.097 32.864 31.823 -0.093 0.000 0.998 248 V HN 0.785 nan 8.190 nan 0.000 0.424 249 W N 3.093 124.379 121.300 -0.024 0.000 2.639 249 W HA 0.569 5.229 4.660 0.000 0.000 0.347 249 W C 0.115 176.653 176.519 0.032 0.000 1.067 249 W CA -0.885 56.471 57.345 0.019 0.000 1.218 249 W CB 1.852 31.352 29.460 0.067 0.000 1.393 249 W HN 0.984 nan 8.180 nan 0.000 0.557 250 D N -0.762 119.806 120.400 0.279 0.000 2.358 250 D HA 0.136 4.776 4.640 0.000 0.000 0.244 250 D C 1.068 177.480 176.300 0.186 0.000 1.163 250 D CA -0.003 54.095 54.000 0.164 0.000 0.945 250 D CB 1.377 42.238 40.800 0.101 0.000 1.152 250 D HN 0.214 nan 8.370 nan 0.000 0.451 251 T N 1.435 116.077 114.554 0.146 0.000 2.565 251 T HA -0.291 4.059 4.350 0.000 0.000 0.265 251 T C 1.953 176.758 174.700 0.174 0.000 1.082 251 T CA 2.369 64.570 62.100 0.169 0.000 1.173 251 T CB -0.878 68.060 68.868 0.118 0.000 0.864 251 T HN 0.628 nan 8.240 nan 0.000 0.425 252 A N 1.559 124.437 122.820 0.097 0.000 1.892 252 A HA -0.224 4.096 4.320 0.000 0.000 0.218 252 A C 2.245 179.836 177.584 0.012 0.000 1.188 252 A CA 2.468 54.536 52.037 0.051 0.000 0.631 252 A CB -0.651 18.361 19.000 0.021 0.000 0.822 252 A HN 0.371 nan 8.150 nan 0.000 0.447 253 R N -1.357 119.126 120.500 -0.028 0.000 2.073 253 R HA -0.172 4.168 4.340 0.000 0.000 0.234 253 R C 1.987 178.157 176.300 -0.217 0.000 1.134 253 R CA 2.195 58.154 56.100 -0.235 0.000 0.952 253 R CB -1.146 28.913 30.300 -0.403 0.000 0.850 253 R HN 0.616 nan 8.270 nan 0.000 0.433 254 Y N 1.192 121.497 120.300 0.008 0.000 2.224 254 Y HA -0.190 4.360 4.550 0.000 0.000 0.289 254 Y C 1.880 177.946 175.900 0.277 0.000 1.146 254 Y CA 2.052 60.324 58.100 0.286 0.000 1.182 254 Y CB -0.045 38.632 38.460 0.363 0.000 0.983 254 Y HN 0.224 nan 8.280 nan 0.000 0.524 255 Q N -0.251 119.646 119.800 0.163 0.000 2.167 255 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 255 Q C 2.491 178.466 176.000 -0.042 0.000 0.970 255 Q CA 1.123 56.954 55.803 0.046 0.000 0.855 255 Q CB -0.341 28.457 28.738 0.100 0.000 0.911 255 Q HN 0.622 nan 8.270 nan 0.000 0.438 256 A N 0.636 123.429 122.820 -0.045 0.000 1.898 256 A HA -0.175 4.145 4.320 0.000 0.000 0.216 256 A C 1.771 179.323 177.584 -0.054 0.000 1.181 256 A CA 1.137 53.134 52.037 -0.067 0.000 0.620 256 A CB -0.938 18.003 19.000 -0.099 0.000 0.819 256 A HN 0.623 nan 8.150 nan 0.000 0.442 257 W N 1.201 122.351 121.300 -0.251 0.000 2.381 257 W HA -0.164 4.496 4.660 0.000 0.000 0.301 257 W C 1.805 178.256 176.519 -0.114 0.000 1.205 257 W CA 1.650 58.899 57.345 -0.159 0.000 1.285 257 W CB -0.264 29.127 29.460 -0.115 0.000 1.133 257 W HN 0.381 nan 8.180 nan 0.000 0.521 258 N N -0.118 118.356 118.700 -0.376 0.000 2.104 258 N HA -0.188 4.552 4.740 0.000 0.000 0.190 258 N C 1.646 176.929 175.510 -0.378 0.000 1.024 258 N CA 2.566 55.247 53.050 -0.615 0.000 0.853 258 N CB -0.813 37.427 38.487 -0.411 0.000 1.008 258 N HN 0.164 nan 8.380 nan 0.000 0.424 259 T N 0.052 114.470 114.554 -0.227 0.000 2.708 259 T HA -0.065 4.285 4.350 0.000 0.000 0.266 259 T C 1.796 176.404 174.700 -0.153 0.000 1.037 259 T CA 1.555 63.568 62.100 -0.145 0.000 1.146 259 T CB -0.509 68.305 68.868 -0.089 0.000 0.865 259 T HN 0.424 nan 8.240 nan 0.000 0.435 260 A N 0.693 123.408 122.820 -0.176 0.000 1.872 260 A HA 0.049 4.369 4.320 0.000 0.000 0.214 260 A C 2.017 179.489 177.584 -0.186 0.000 1.187 260 A CA 1.120 53.072 52.037 -0.143 0.000 0.614 260 A CB -1.023 17.923 19.000 -0.091 0.000 0.826 260 A HN 0.437 nan 8.150 nan 0.000 0.442 261 F N 1.337 120.968 119.950 -0.532 0.000 2.069 261 F HA -0.196 4.331 4.527 0.000 0.000 0.298 261 F C 2.676 178.272 175.800 -0.340 0.000 1.113 261 F CA 2.108 59.778 58.000 -0.549 0.000 1.214 261 F CB -0.283 38.038 39.000 -1.130 0.000 0.978 261 F HN 0.195 nan 8.300 nan 0.000 0.474 262 S N -0.192 115.407 115.700 -0.168 0.000 2.419 262 S HA -0.101 4.369 4.470 0.000 0.000 0.233 262 S C 2.256 176.788 174.600 -0.114 0.000 1.016 262 S CA 0.902 59.027 58.200 -0.124 0.000 0.974 262 S CB -0.991 62.150 63.200 -0.098 0.000 0.786 262 S HN 0.605 nan 8.310 nan 0.000 0.492 263 G N 1.164 109.890 108.800 -0.123 0.000 2.422 263 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 263 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 263 G C 1.418 176.267 174.900 -0.084 0.000 1.146 263 G CA 0.465 45.515 45.100 -0.084 0.000 0.769 263 G HN 0.361 nan 8.290 nan 0.000 0.547 264 Q N 0.235 119.946 119.800 -0.149 0.000 2.123 264 Q HA 0.001 4.341 4.340 0.000 0.000 0.199 264 Q C 2.392 178.332 176.000 -0.099 0.000 0.966 264 Q CA 1.000 56.718 55.803 -0.142 0.000 0.845 264 Q CB -0.354 28.244 28.738 -0.233 0.000 0.907 264 Q HN 0.553 nan 8.270 nan 0.000 0.439 265 K N 0.876 121.191 120.400 -0.141 0.000 2.103 265 K HA -0.183 4.137 4.320 0.000 0.000 0.207 265 K C 1.122 177.831 176.600 0.181 0.000 1.048 265 K CA 1.533 57.829 56.287 0.015 0.000 0.930 265 K CB 0.143 32.599 32.500 -0.074 0.000 0.716 265 K HN 0.020 nan 8.250 nan 0.000 0.444 266 D N 0.577 121.028 120.400 0.086 0.000 2.144 266 D HA -0.110 4.530 4.640 0.000 0.000 0.200 266 D C 1.632 177.980 176.300 0.080 0.000 0.978 266 D CA 0.768 54.833 54.000 0.109 0.000 0.833 266 D CB -0.263 40.565 40.800 0.046 0.000 0.961 266 D HN 0.221 nan 8.370 nan 0.000 0.470 267 N N 0.378 119.102 118.700 0.040 0.000 2.188 267 N HA -0.051 4.689 4.740 0.000 0.000 0.184 267 N C 1.980 177.508 175.510 0.030 0.000 1.018 267 N CA 0.380 53.444 53.050 0.023 0.000 0.858 267 N CB -0.147 38.343 38.487 0.005 0.000 0.989 267 N HN 0.281 nan 8.380 nan 0.000 0.426 268 I N 1.023 121.625 120.570 0.053 0.000 2.226 268 I HA -0.269 3.901 4.170 0.000 0.000 0.245 268 I C 2.521 178.594 176.117 -0.074 0.000 1.100 268 I CA 1.002 62.322 61.300 0.032 0.000 1.374 268 I CB -0.254 37.781 38.000 0.058 0.000 1.057 268 I HN 0.228 nan 8.210 nan 0.000 0.413 269 Q N 1.054 120.838 119.800 -0.026 0.000 2.170 269 Q HA -0.218 4.122 4.340 0.000 0.000 0.203 269 Q C 1.841 177.788 176.000 -0.089 0.000 0.976 269 Q CA 1.576 57.331 55.803 -0.079 0.000 0.858 269 Q CB 0.079 28.917 28.738 0.168 0.000 0.907 269 Q HN 0.496 nan 8.270 nan 0.000 0.433 270 N N 1.004 119.685 118.700 -0.031 0.000 2.216 270 N HA -0.122 4.618 4.740 0.000 0.000 0.183 270 N C 1.174 176.651 175.510 -0.056 0.000 1.017 270 N CA 1.343 54.375 53.050 -0.031 0.000 0.861 270 N CB -0.327 38.157 38.487 -0.006 0.000 0.986 270 N HN 0.298 nan 8.380 nan 0.000 0.428 271 D N 0.568 120.935 120.400 -0.055 0.000 2.092 271 D HA -0.095 4.545 4.640 0.000 0.000 0.193 271 D C 2.097 178.337 176.300 -0.101 0.000 0.994 271 D CA 0.767 54.739 54.000 -0.046 0.000 0.828 271 D CB -0.470 40.330 40.800 -0.000 0.000 0.963 271 D HN -0.011 nan 8.370 nan 0.000 0.450 272 V N 0.726 120.505 119.914 -0.224 0.000 2.295 272 V HA -0.276 3.844 4.120 0.000 0.000 0.246 272 V C 2.599 178.531 176.094 -0.269 0.000 1.049 272 V CA 1.828 63.903 62.300 -0.375 0.000 1.024 272 V CB -0.578 30.672 31.823 -0.955 0.000 0.648 272 V HN 0.138 nan 8.190 nan 0.000 0.447 273 Q N 0.171 119.837 119.800 -0.223 0.000 2.077 273 Q HA -0.225 4.115 4.340 0.000 0.000 0.206 273 Q C 2.163 178.127 176.000 -0.059 0.000 0.989 273 Q CA 2.824 58.557 55.803 -0.118 0.000 0.853 273 Q CB -0.626 28.071 28.738 -0.068 0.000 0.907 273 Q HN 0.643 nan 8.270 nan 0.000 0.418 274 T N 0.813 115.339 114.554 -0.047 0.000 2.708 274 T HA -0.106 4.244 4.350 0.000 0.000 0.266 274 T C 1.464 176.177 174.700 0.021 0.000 1.037 274 T CA 1.136 63.229 62.100 -0.012 0.000 1.146 274 T CB -0.181 68.682 68.868 -0.008 0.000 0.865 274 T HN 0.152 nan 8.240 nan 0.000 0.435 275 L N 1.042 122.275 121.223 0.016 0.000 2.083 275 L HA -0.018 4.322 4.340 0.000 0.000 0.209 275 L C 2.629 179.571 176.870 0.119 0.000 1.083 275 L CA 1.257 56.146 54.840 0.081 0.000 0.752 275 L CB -1.460 40.624 42.059 0.041 0.000 0.899 275 L HN 0.187 nan 8.230 nan 0.000 0.433 276 V N -0.207 119.731 119.914 0.039 0.000 2.343 276 V HA -0.260 3.860 4.120 0.000 0.000 0.247 276 V C 2.417 178.586 176.094 0.125 0.000 1.051 276 V CA 1.440 63.785 62.300 0.074 0.000 1.036 276 V CB -0.438 31.378 31.823 -0.011 0.000 0.654 276 V HN 0.451 nan 8.190 nan 0.000 0.451 277 E N -0.108 120.130 120.200 0.064 0.000 2.153 277 E HA -0.233 4.117 4.350 0.000 0.000 0.194 277 E C 2.259 178.894 176.600 0.058 0.000 0.988 277 E CA 1.158 57.584 56.400 0.043 0.000 0.811 277 E CB -0.144 29.560 29.700 0.007 0.000 0.746 277 E HN 0.574 nan 8.360 nan 0.000 0.466 278 K N -0.042 120.417 120.400 0.100 0.000 2.103 278 K HA -0.153 4.167 4.320 0.000 0.000 0.204 278 K C 2.073 178.681 176.600 0.013 0.000 1.052 278 K CA 1.065 57.429 56.287 0.128 0.000 0.945 278 K CB -0.167 32.483 32.500 0.250 0.000 0.722 278 K HN 0.165 nan 8.250 nan 0.000 0.443 279 Y N 1.711 121.964 120.300 -0.078 0.000 2.163 279 Y HA -0.238 4.312 4.550 0.000 0.000 0.288 279 Y C 2.512 178.275 175.900 -0.227 0.000 1.136 279 Y CA 1.778 59.706 58.100 -0.286 0.000 1.147 279 Y CB -0.483 37.968 38.460 -0.014 0.000 0.987 279 Y HN 0.064 nan 8.280 nan 0.000 0.509 280 S N -0.999 114.592 115.700 -0.181 0.000 2.419 280 S HA -0.272 4.198 4.470 0.000 0.000 0.233 280 S C 2.112 176.607 174.600 -0.174 0.000 1.016 280 S CA 1.455 59.510 58.200 -0.242 0.000 0.974 280 S CB -1.111 62.062 63.200 -0.046 0.000 0.786 280 S HN 0.770 nan 8.310 nan 0.000 0.492 281 H N 0.107 119.052 119.070 -0.209 0.000 2.428 281 H HA 0.039 4.595 4.556 0.000 0.000 0.296 281 H C 2.390 177.599 175.328 -0.198 0.000 1.062 281 H CA 1.338 57.292 56.048 -0.158 0.000 1.350 281 H CB -0.055 29.646 29.762 -0.102 0.000 1.403 281 H HN 0.436 nan 8.280 nan 0.000 0.533 282 Q N 0.910 120.509 119.800 -0.335 0.000 2.119 282 Q HA -0.119 4.221 4.340 0.000 0.000 0.201 282 Q C 1.624 177.465 176.000 -0.265 0.000 0.972 282 Q CA 0.888 56.468 55.803 -0.372 0.000 0.847 282 Q CB -0.033 28.296 28.738 -0.682 0.000 0.903 282 Q HN 0.486 nan 8.270 nan 0.000 0.433 283 N N -0.005 118.484 118.700 -0.352 0.000 2.223 283 N HA -0.113 4.627 4.740 0.000 0.000 0.185 283 N C 1.702 177.184 175.510 -0.046 0.000 1.016 283 N CA 1.284 54.218 53.050 -0.193 0.000 0.863 283 N CB -0.327 37.964 38.487 -0.328 0.000 0.983 283 N HN 0.176 nan 8.380 nan 0.000 0.429 284 S N 0.701 116.320 115.700 -0.135 0.000 2.371 284 S HA -0.008 4.462 4.470 0.000 0.000 0.224 284 S C 1.619 176.145 174.600 -0.123 0.000 1.029 284 S CA 0.758 58.890 58.200 -0.115 0.000 0.978 284 S CB -0.093 63.010 63.200 -0.161 0.000 0.833 284 S HN 0.189 nan 8.310 nan 0.000 0.466 285 N N 0.816 119.401 118.700 -0.190 0.000 2.166 285 N HA -0.045 4.695 4.740 0.000 0.000 0.186 285 N C 1.350 176.830 175.510 -0.051 0.000 1.019 285 N CA 1.257 54.217 53.050 -0.149 0.000 0.856 285 N CB -0.736 37.649 38.487 -0.170 0.000 0.993 285 N HN 0.580 nan 8.380 nan 0.000 0.426 286 F N 1.967 121.850 119.950 -0.112 0.000 2.134 286 F HA -0.148 4.379 4.527 0.000 0.000 0.299 286 F C 1.617 177.384 175.800 -0.056 0.000 1.097 286 F CA 1.354 59.313 58.000 -0.067 0.000 1.264 286 F CB -0.135 38.833 39.000 -0.053 0.000 1.001 286 F HN -0.098 nan 8.300 nan 0.000 0.479 287 D N 0.259 120.673 120.400 0.024 0.000 2.144 287 D HA -0.178 4.462 4.640 0.000 0.000 0.199 287 D C 1.876 178.083 176.300 -0.155 0.000 0.984 287 D CA 1.144 55.110 54.000 -0.056 0.000 0.834 287 D CB -0.475 40.349 40.800 0.041 0.000 0.955 287 D HN 0.320 nan 8.370 nan 0.000 0.465 288 N N 0.410 119.028 118.700 -0.137 0.000 2.171 288 N HA -0.068 4.672 4.740 0.000 0.000 0.184 288 N C 1.981 177.392 175.510 -0.165 0.000 1.021 288 N CA 0.147 53.121 53.050 -0.127 0.000 0.854 288 N CB -0.435 37.990 38.487 -0.103 0.000 0.994 288 N HN 0.230 nan 8.380 nan 0.000 0.426 289 L N 0.814 121.905 121.223 -0.219 0.000 1.989 289 L HA -0.171 4.169 4.340 0.000 0.000 0.211 289 L C 2.000 178.705 176.870 -0.274 0.000 1.071 289 L CA 1.211 55.912 54.840 -0.231 0.000 0.749 289 L CB -0.324 41.577 42.059 -0.262 0.000 0.890 289 L HN -0.081 nan 8.230 nan 0.000 0.431 290 V N 0.174 119.829 119.914 -0.432 0.000 2.332 290 V HA -0.348 3.772 4.120 0.000 0.000 0.248 290 V C 2.547 178.523 176.094 -0.196 0.000 1.055 290 V CA 2.213 64.293 62.300 -0.367 0.000 1.038 290 V CB -0.500 31.028 31.823 -0.490 0.000 0.651 290 V HN 0.475 nan 8.190 nan 0.000 0.450 291 K N -0.219 120.083 120.400 -0.164 0.000 2.025 291 K HA -0.145 4.176 4.320 0.000 0.000 0.207 291 K C 2.123 178.672 176.600 -0.085 0.000 1.049 291 K CA 1.671 57.897 56.287 -0.101 0.000 0.933 291 K CB -0.513 31.938 32.500 -0.082 0.000 0.714 291 K HN 0.529 nan 8.250 nan 0.000 0.438 292 V N 1.276 121.135 119.914 -0.093 0.000 2.261 292 V HA -0.207 3.913 4.120 0.000 0.000 0.246 292 V C 2.000 178.054 176.094 -0.067 0.000 1.047 292 V CA 1.665 63.922 62.300 -0.072 0.000 1.015 292 V CB -0.806 30.976 31.823 -0.069 0.000 0.642 292 V HN 0.248 nan 8.190 nan 0.000 0.446 293 L N 2.007 123.181 121.223 -0.081 0.000 2.275 293 L HA 0.079 4.419 4.340 0.000 0.000 0.215 293 L C 2.614 179.450 176.870 -0.058 0.000 1.119 293 L CA 2.154 56.954 54.840 -0.067 0.000 0.790 293 L CB -2.271 39.744 42.059 -0.074 0.000 0.919 293 L HN 0.554 nan 8.230 nan 0.000 0.443 294 S N 0.228 115.889 115.700 -0.065 0.000 2.406 294 S HA 0.022 4.492 4.470 0.000 0.000 0.228 294 S C 2.013 176.590 174.600 -0.038 0.000 1.020 294 S CA 0.696 58.866 58.200 -0.050 0.000 0.965 294 S CB -0.972 62.195 63.200 -0.055 0.000 0.798 294 S HN 0.511 nan 8.310 nan 0.000 0.488 295 G N 0.779 109.555 108.800 -0.040 0.000 2.408 295 G HA2 0.210 4.171 3.960 0.000 0.000 0.215 295 G HA3 0.210 4.171 3.960 0.000 0.000 0.215 295 G C 1.693 176.576 174.900 -0.028 0.000 1.156 295 G CA 0.554 45.635 45.100 -0.032 0.000 0.793 295 G HN 0.739 nan 8.290 nan 0.000 0.535 296 A N 0.754 123.556 122.820 -0.031 0.000 1.972 296 A HA 0.068 4.388 4.320 0.000 0.000 0.219 296 A C 2.341 179.912 177.584 -0.022 0.000 1.169 296 A CA 1.030 53.051 52.037 -0.026 0.000 0.635 296 A CB -0.304 18.678 19.000 -0.028 0.000 0.810 296 A HN 0.381 nan 8.150 nan 0.000 0.446 297 I N -0.560 119.996 120.570 -0.024 0.000 2.252 297 I HA -0.199 3.971 4.170 0.000 0.000 0.245 297 I C 2.880 178.987 176.117 -0.016 0.000 1.102 297 I CA 1.572 62.860 61.300 -0.019 0.000 1.385 297 I CB -0.231 37.757 38.000 -0.020 0.000 1.064 297 I HN 0.490 nan 8.210 nan 0.000 0.414 298 S N -0.030 115.659 115.700 -0.017 0.000 2.383 298 S HA -0.170 4.300 4.470 0.000 0.000 0.227 298 S C 2.027 176.619 174.600 -0.013 0.000 1.026 298 S CA 2.054 60.246 58.200 -0.014 0.000 0.981 298 S CB -0.327 62.864 63.200 -0.015 0.000 0.818 298 S HN 0.369 nan 8.310 nan 0.000 0.472 299 T N 2.151 116.696 114.554 -0.015 0.000 2.821 299 T HA 0.104 4.454 4.350 0.000 0.000 0.267 299 T C 0.911 175.604 174.700 -0.011 0.000 1.046 299 T CA 0.906 62.998 62.100 -0.013 0.000 1.139 299 T CB -0.239 68.620 68.868 -0.015 0.000 0.871 299 T HN 0.227 nan 8.240 nan 0.000 0.454 300 L N 1.768 122.984 121.223 -0.012 0.000 2.715 300 L HA 0.335 4.675 4.340 0.000 0.000 0.238 300 L C 0.493 177.358 176.870 -0.009 0.000 1.212 300 L CA 0.553 55.387 54.840 -0.010 0.000 1.017 300 L CB -1.249 40.804 42.059 -0.010 0.000 1.269 300 L HN 0.165 nan 8.230 nan 0.000 0.452 301 T N 0.000 114.549 114.554 -0.009 0.000 3.816 301 T HA 0.000 4.350 4.350 0.000 0.000 0.228 301 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 301 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 301 T HN 0.000 nan 8.240 nan 0.000 0.658