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 3lki_1_B DATA FIRST_RESID -1 DATA SEQUENCE LXXXXXXXXX XXXKKTILCF GEALIDXLAQ PLXXXXXPRA FLQCAGGAPA DATA SEQUENCE NVAVAVARLG GAVQFVGXLG SDXFGDFLFD SFAEAGVVTD GIVRTSTAKT DATA SEQUENCE ALAFVALDXX GERSFSFYRP PAADLLFRVE HFQDASFSDA LIFHACSNSX DATA SEQUENCE TDADIAEVTF EGXRRAQAAG AIVSFDLNFR PXLWPNGENP ASRLWKGLSL DATA SEQUENCE ADVVKLSSEE LDYLANTLAA DANAVIQQLW QGRAQLLLVT DAAGPVHWYT DATA SEQUENCE RTAGGEVPTF RVQVQDSNAA GDAFVGGXLY TFAQQFDDAA ALIDFCHDPE DATA SEQUENCE SIVSTLRFAA AVGALAVTRQ GAFTAXPXLS EVLSLIQEQS E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.874 176.870 0.007 0.000 1.165 -1 L CA 0.000 54.842 54.840 0.004 0.000 0.813 -1 L CB 0.000 42.059 42.059 0.001 0.000 0.961 13 K N 0.419 120.820 120.400 0.001 0.000 2.483 13 K HA 0.143 4.459 4.320 -0.005 0.000 0.206 13 K C -0.330 176.261 176.600 -0.015 0.000 1.086 13 K CA -0.100 56.180 56.287 -0.012 0.000 1.052 13 K CB 1.593 34.075 32.500 -0.031 0.000 0.904 13 K HN 0.280 nan 8.250 nan 0.000 0.557 14 T N 1.970 116.521 114.554 -0.005 0.000 2.907 14 T HA 0.362 4.708 4.350 -0.005 0.000 0.298 14 T C 0.574 175.271 174.700 -0.004 0.000 1.017 14 T CA -0.026 62.068 62.100 -0.010 0.000 1.118 14 T CB 1.135 69.995 68.868 -0.014 0.000 0.948 14 T HN -0.008 nan 8.240 nan 0.000 0.531 15 I N 3.814 124.376 120.570 -0.013 0.000 2.321 15 I HA 0.271 4.438 4.170 -0.005 0.000 0.291 15 I C -0.488 175.606 176.117 -0.038 0.000 0.998 15 I CA -0.857 60.439 61.300 -0.007 0.000 1.227 15 I CB 1.246 39.239 38.000 -0.011 0.000 1.368 15 I HN 0.300 nan 8.210 nan 0.000 0.466 16 L N 8.457 129.650 121.223 -0.049 0.000 2.265 16 L HA 0.460 4.797 4.340 -0.005 0.000 0.289 16 L C -0.802 175.938 176.870 -0.217 0.000 1.033 16 L CA -0.322 54.437 54.840 -0.135 0.000 0.814 16 L CB 0.714 42.687 42.059 -0.144 0.000 1.203 16 L HN 0.577 nan 8.230 nan 0.000 0.423 17 C N 5.992 125.180 119.300 -0.185 0.000 2.255 17 C HA 0.504 4.961 4.460 -0.005 0.000 0.326 17 C C -0.157 174.625 174.990 -0.347 0.000 1.258 17 C CA -0.687 58.249 59.018 -0.136 0.000 1.676 17 C CB -0.519 27.259 27.740 0.064 0.000 2.314 17 C HN 0.747 nan 8.230 nan 0.000 0.509 18 F N 3.097 122.714 119.950 -0.554 0.000 2.480 18 F HA 0.866 5.390 4.527 -0.006 0.000 0.329 18 F C 0.534 176.116 175.800 -0.363 0.000 1.091 18 F CA 1.120 58.762 58.000 -0.598 0.000 0.972 18 F CB 1.258 39.935 39.000 -0.539 0.000 1.150 18 F HN 0.812 nan 8.300 nan 0.000 0.467 19 G N 4.483 112.312 108.800 -1.619 0.000 2.233 19 G HA2 0.130 4.086 3.960 -0.005 0.000 0.162 19 G HA3 0.130 4.086 3.960 -0.005 0.000 0.162 19 G C -1.418 173.245 174.900 -0.394 0.000 1.327 19 G CA -0.302 44.216 45.100 -0.969 0.000 1.187 19 G HN 0.826 nan 8.290 nan 0.000 0.479 20 E N 0.987 121.154 120.200 -0.055 0.000 2.204 20 E HA 0.696 5.043 4.350 -0.005 0.000 0.276 20 E C -0.448 176.296 176.600 0.239 0.000 0.974 20 E CA -0.293 56.166 56.400 0.098 0.000 0.815 20 E CB 1.762 31.466 29.700 0.006 0.000 1.119 20 E HN 1.741 nan 8.360 nan 0.000 0.393 21 A N 3.679 126.617 122.820 0.197 0.000 2.353 21 A HA 0.580 4.897 4.320 -0.005 0.000 0.299 21 A C -1.013 176.581 177.584 0.018 0.000 1.089 21 A CA -0.737 51.328 52.037 0.046 0.000 0.736 21 A CB 0.383 19.339 19.000 -0.073 0.000 1.195 21 A HN 0.565 nan 8.150 nan 0.000 0.447 22 L N 0.693 121.892 121.223 -0.040 0.000 2.389 22 L HA 0.774 5.111 4.340 -0.005 0.000 0.249 22 L C -0.902 175.887 176.870 -0.136 0.000 1.083 22 L CA -0.991 53.815 54.840 -0.057 0.000 0.876 22 L CB 0.525 42.576 42.059 -0.014 0.000 1.489 22 L HN 0.378 nan 8.230 nan 0.000 0.412 23 I N 1.485 121.942 120.570 -0.188 0.000 2.336 23 I HA 0.424 4.591 4.170 -0.005 0.000 0.292 23 I C -0.293 175.653 176.117 -0.286 0.000 0.991 23 I CA 0.037 61.175 61.300 -0.270 0.000 1.227 23 I CB 0.943 38.646 38.000 -0.495 0.000 1.366 23 I HN 0.661 nan 8.210 nan 0.000 0.466 27 A N 2.908 125.729 122.820 0.002 0.000 2.488 27 A HA 0.613 4.930 4.320 -0.005 0.000 0.249 27 A C 0.101 177.487 177.584 -0.330 0.000 1.083 27 A CA -0.085 51.704 52.037 -0.414 0.000 0.768 27 A CB 0.198 19.033 19.000 -0.274 0.000 1.017 27 A HN 0.557 nan 8.150 nan 0.000 0.496 28 Q N 1.526 121.082 119.800 -0.407 0.000 2.214 28 Q HA 0.452 4.789 4.340 -0.005 0.000 0.251 28 Q C -2.356 173.511 176.000 -0.222 0.000 0.936 28 Q CA -1.991 53.666 55.803 -0.243 0.000 0.894 28 Q CB 0.258 28.879 28.738 -0.195 0.000 1.252 28 Q HN 0.499 nan 8.270 nan 0.000 0.448 29 P HA 0.021 nan 4.420 nan 0.000 0.269 29 P C -0.122 177.109 177.300 -0.114 0.000 1.215 29 P CA -0.381 62.647 63.100 -0.119 0.000 0.780 29 P CB 0.443 32.091 31.700 -0.087 0.000 0.898 37 R N 2.009 122.494 120.500 -0.025 0.000 2.640 37 R HA 0.561 4.898 4.340 -0.005 0.000 0.270 37 R C -0.272 175.965 176.300 -0.105 0.000 1.024 37 R CA 0.317 56.353 56.100 -0.107 0.000 1.085 37 R CB 0.314 30.525 30.300 -0.148 0.000 0.963 37 R HN 0.555 nan 8.270 nan 0.000 0.426 38 A N 4.196 126.883 122.820 -0.221 0.000 2.325 38 A HA 0.636 4.953 4.320 -0.005 0.000 0.333 38 A C -1.333 176.044 177.584 -0.344 0.000 1.155 38 A CA -0.614 51.338 52.037 -0.140 0.000 0.814 38 A CB 0.758 19.703 19.000 -0.092 0.000 1.206 38 A HN 0.632 nan 8.150 nan 0.000 0.482 39 F N 1.258 121.208 119.950 -0.001 0.000 2.518 39 F HA 0.482 5.005 4.527 -0.006 0.000 0.323 39 F C -0.514 175.261 175.800 -0.041 0.000 1.129 39 F CA -0.640 57.361 58.000 0.002 0.000 0.920 39 F CB 2.008 41.051 39.000 0.073 0.000 1.160 39 F HN 0.250 nan 8.300 nan 0.000 0.440 40 L N 3.173 124.441 121.223 0.075 0.000 2.275 40 L HA 0.328 4.664 4.340 -0.005 0.000 0.288 40 L C 0.080 176.922 176.870 -0.047 0.000 1.046 40 L CA -0.493 54.345 54.840 -0.003 0.000 0.805 40 L CB 1.299 43.340 42.059 -0.031 0.000 1.193 40 L HN 0.589 nan 8.230 nan 0.000 0.426 41 Q N 2.850 122.590 119.800 -0.101 0.000 2.296 41 Q HA 0.285 4.622 4.340 -0.005 0.000 0.263 41 Q C -1.409 174.502 176.000 -0.148 0.000 1.026 41 Q CA -0.105 55.585 55.803 -0.188 0.000 0.912 41 Q CB 0.604 29.156 28.738 -0.310 0.000 1.198 41 Q HN 0.700 nan 8.270 nan 0.000 0.407 42 C N 3.604 122.838 119.300 -0.110 0.000 2.431 42 C HA 0.655 5.111 4.460 -0.005 0.000 0.321 42 C C 0.098 175.016 174.990 -0.119 0.000 1.202 42 C CA -0.945 58.041 59.018 -0.053 0.000 1.398 42 C CB 0.980 28.683 27.740 -0.062 0.000 2.047 42 C HN 0.962 nan 8.230 nan 0.000 0.465 43 A N 2.697 125.368 122.820 -0.249 0.000 2.511 43 A HA 0.632 4.949 4.320 -0.005 0.000 0.242 43 A C 0.623 177.710 177.584 -0.829 0.000 1.069 43 A CA 0.799 52.323 52.037 -0.854 0.000 0.763 43 A CB -0.051 17.773 19.000 -1.959 0.000 1.001 43 A HN 1.353 nan 8.150 nan 0.000 0.498 44 G N -0.527 107.935 108.800 -0.563 0.000 2.749 44 G HA2 0.829 4.786 3.960 -0.005 0.000 0.300 44 G HA3 0.829 4.786 3.960 -0.005 0.000 0.300 44 G C -0.175 174.738 174.900 0.021 0.000 1.352 44 G CA -0.049 44.968 45.100 -0.139 0.000 0.789 44 G HN 2.367 nan 8.290 nan 0.000 0.509 45 G N -2.004 106.858 108.800 0.102 0.000 3.226 45 G HA2 0.455 4.412 3.960 -0.005 0.000 0.685 45 G HA3 0.455 4.412 3.960 -0.005 0.000 0.685 45 G C 0.706 175.706 174.900 0.167 0.000 1.207 45 G CA 0.621 45.793 45.100 0.119 0.000 0.877 45 G HN 1.914 nan 8.290 nan 0.000 0.585 46 A N 3.950 126.852 122.820 0.136 0.000 1.849 46 A HA 0.078 4.395 4.320 -0.005 0.000 0.217 46 A C 0.949 178.653 177.584 0.199 0.000 1.202 46 A CA 2.758 54.885 52.037 0.149 0.000 0.629 46 A CB -1.067 18.006 19.000 0.122 0.000 0.834 46 A HN 0.724 nan 8.150 nan 0.000 0.447 47 P HA -0.090 nan 4.420 nan 0.000 0.220 47 P C 1.452 178.946 177.300 0.324 0.000 1.148 47 P CA 1.807 65.091 63.100 0.308 0.000 0.803 47 P CB -0.142 31.706 31.700 0.247 0.000 0.782 48 A N 0.522 123.528 122.820 0.310 0.000 1.898 48 A HA -0.175 4.142 4.320 -0.005 0.000 0.216 48 A C 2.217 179.816 177.584 0.024 0.000 1.181 48 A CA 1.519 53.668 52.037 0.187 0.000 0.620 48 A CB -1.295 17.851 19.000 0.243 0.000 0.819 48 A HN 0.105 nan 8.150 nan 0.000 0.442 49 N N 0.332 119.089 118.700 0.095 0.000 2.120 49 N HA -0.128 4.608 4.740 -0.005 0.000 0.188 49 N C 1.733 177.171 175.510 -0.120 0.000 1.024 49 N CA 1.626 54.649 53.050 -0.045 0.000 0.852 49 N CB -0.650 37.901 38.487 0.107 0.000 1.003 49 N HN 0.246 nan 8.380 nan 0.000 0.424 50 V N 1.710 121.601 119.914 -0.038 0.000 2.332 50 V HA -0.225 3.892 4.120 -0.005 0.000 0.248 50 V C 2.444 178.472 176.094 -0.110 0.000 1.055 50 V CA 1.839 64.084 62.300 -0.092 0.000 1.038 50 V CB -1.020 30.714 31.823 -0.148 0.000 0.651 50 V HN 0.306 nan 8.190 nan 0.000 0.450 51 A N -0.279 122.499 122.820 -0.069 0.000 1.883 51 A HA -0.184 4.133 4.320 -0.005 0.000 0.217 51 A C 2.387 179.882 177.584 -0.150 0.000 1.186 51 A CA 2.252 54.240 52.037 -0.080 0.000 0.624 51 A CB -0.747 18.233 19.000 -0.033 0.000 0.822 51 A HN 0.346 nan 8.150 nan 0.000 0.444 52 V N -0.273 119.476 119.914 -0.274 0.000 2.427 52 V HA -0.208 3.908 4.120 -0.005 0.000 0.248 52 V C 3.023 178.972 176.094 -0.242 0.000 1.051 52 V CA 1.785 63.875 62.300 -0.349 0.000 1.048 52 V CB -1.150 30.204 31.823 -0.781 0.000 0.666 52 V HN 0.629 nan 8.190 nan 0.000 0.456 53 A N -0.163 122.529 122.820 -0.214 0.000 1.902 53 A HA -0.157 4.160 4.320 -0.005 0.000 0.217 53 A C 2.396 179.885 177.584 -0.159 0.000 1.181 53 A CA 2.069 54.005 52.037 -0.168 0.000 0.623 53 A CB -0.656 18.261 19.000 -0.139 0.000 0.818 53 A HN 0.331 nan 8.150 nan 0.000 0.443 54 V N -0.148 119.693 119.914 -0.122 0.000 2.295 54 V HA -0.247 3.870 4.120 -0.005 0.000 0.246 54 V C 3.065 179.114 176.094 -0.075 0.000 1.049 54 V CA 1.966 64.227 62.300 -0.065 0.000 1.024 54 V CB -1.237 30.576 31.823 -0.016 0.000 0.648 54 V HN 0.618 nan 8.190 nan 0.000 0.447 55 A N 0.166 122.934 122.820 -0.086 0.000 1.902 55 A HA -0.262 4.055 4.320 -0.005 0.000 0.217 55 A C 2.295 179.820 177.584 -0.097 0.000 1.181 55 A CA 2.124 54.116 52.037 -0.075 0.000 0.623 55 A CB -0.545 18.407 19.000 -0.079 0.000 0.818 55 A HN 0.445 nan 8.150 nan 0.000 0.443 56 R N -0.018 120.403 120.500 -0.131 0.000 2.120 56 R HA 0.024 4.360 4.340 -0.005 0.000 0.234 56 R C 1.641 177.839 176.300 -0.170 0.000 1.123 56 R CA 1.312 57.331 56.100 -0.135 0.000 0.975 56 R CB -0.715 29.499 30.300 -0.142 0.000 0.866 56 R HN 0.534 nan 8.270 nan 0.000 0.446 57 L N -1.355 119.714 121.223 -0.257 0.000 2.478 57 L HA 0.191 4.528 4.340 -0.005 0.000 0.223 57 L C 1.205 177.898 176.870 -0.296 0.000 1.140 57 L CA 0.710 55.287 54.840 -0.438 0.000 0.842 57 L CB -0.045 41.441 42.059 -0.955 0.000 0.953 57 L HN 0.583 nan 8.230 nan 0.000 0.452 58 G N -0.423 108.311 108.800 -0.109 0.000 2.159 58 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.227 58 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.227 58 G C 0.483 175.464 174.900 0.134 0.000 0.986 58 G CA -0.278 44.834 45.100 0.019 0.000 0.651 58 G HN 0.496 nan 8.290 nan 0.000 0.523 59 G N -0.113 108.812 108.800 0.208 0.000 2.507 59 G HA2 0.705 4.662 3.960 -0.005 0.000 0.271 59 G HA3 0.705 4.662 3.960 -0.005 0.000 0.271 59 G C 0.456 175.400 174.900 0.074 0.000 1.189 59 G CA 0.485 45.721 45.100 0.227 0.000 0.859 59 G HN 1.547 nan 8.290 nan 0.000 0.542 60 A N 0.167 123.004 122.820 0.030 0.000 2.396 60 A HA 0.538 4.855 4.320 -0.005 0.000 0.279 60 A C -0.147 177.431 177.584 -0.009 0.000 1.165 60 A CA -0.304 51.734 52.037 0.001 0.000 0.824 60 A CB 0.511 19.506 19.000 -0.009 0.000 1.100 60 A HN 1.563 nan 8.150 nan 0.000 0.516 61 V N 3.007 122.907 119.914 -0.022 0.000 3.012 61 V HA 0.653 4.770 4.120 -0.005 0.000 0.307 61 V C -1.028 175.028 176.094 -0.063 0.000 1.166 61 V CA -0.514 61.762 62.300 -0.040 0.000 0.974 61 V CB 2.064 33.862 31.823 -0.041 0.000 1.040 61 V HN 1.030 nan 8.190 nan 0.000 0.428 62 Q N 3.895 123.648 119.800 -0.077 0.000 2.347 62 Q HA 0.485 4.822 4.340 -0.005 0.000 0.271 62 Q C -2.134 173.789 176.000 -0.128 0.000 1.064 62 Q CA -0.674 55.069 55.803 -0.099 0.000 0.800 62 Q CB 2.243 30.933 28.738 -0.080 0.000 1.304 62 Q HN 0.777 nan 8.270 nan 0.000 0.438 63 F N 4.131 123.867 119.950 -0.358 0.000 2.410 63 F HA 0.529 5.052 4.527 -0.006 0.000 0.349 63 F C -1.339 174.305 175.800 -0.261 0.000 1.117 63 F CA -0.465 57.276 58.000 -0.432 0.000 1.104 63 F CB 1.109 39.540 39.000 -0.949 0.000 1.122 63 F HN 0.265 nan 8.300 nan 0.000 0.483 64 V N 6.162 125.503 119.914 -0.956 0.000 2.378 64 V HA 0.895 5.012 4.120 -0.005 0.000 0.288 64 V C 0.085 175.589 176.094 -0.984 0.000 1.016 64 V CA -0.023 61.942 62.300 -0.559 0.000 0.840 64 V CB 0.701 32.471 31.823 -0.088 0.000 0.994 64 V HN 1.116 nan 8.190 nan 0.000 0.431 68 G N 0.153 109.023 108.800 0.116 0.000 2.636 68 G HA2 0.340 4.296 3.960 -0.005 0.000 0.246 68 G HA3 0.340 4.296 3.960 -0.005 0.000 0.246 68 G C 0.105 175.046 174.900 0.068 0.000 1.216 68 G CA -0.219 44.933 45.100 0.087 0.000 0.854 68 G HN 0.517 nan 8.290 nan 0.000 0.572 69 S N 1.033 116.757 115.700 0.039 0.000 3.548 69 S HA 0.282 4.749 4.470 -0.005 0.000 0.195 69 S C -0.466 174.138 174.600 0.007 0.000 1.432 69 S CA -0.428 57.779 58.200 0.012 0.000 1.087 69 S CB -0.314 62.885 63.200 -0.001 0.000 1.337 69 S HN 0.770 nan 8.310 nan 0.000 0.505 73 G N 0.596 109.529 108.800 0.222 0.000 2.402 73 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.216 73 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.216 73 G C 1.233 176.237 174.900 0.173 0.000 1.162 73 G CA 1.489 46.695 45.100 0.177 0.000 0.777 73 G HN 0.263 nan 8.290 nan 0.000 0.539 74 D N 0.163 120.639 120.400 0.127 0.000 2.117 74 D HA -0.110 4.527 4.640 -0.005 0.000 0.197 74 D C 1.976 178.388 176.300 0.187 0.000 0.987 74 D CA 0.553 54.627 54.000 0.123 0.000 0.829 74 D CB -0.378 40.453 40.800 0.050 0.000 0.961 74 D HN 0.293 nan 8.370 nan 0.000 0.460 75 F N 1.492 121.458 119.950 0.027 0.000 2.134 75 F HA -0.116 4.408 4.527 -0.005 0.000 0.299 75 F C 2.093 177.863 175.800 -0.051 0.000 1.097 75 F CA 1.046 59.043 58.000 -0.005 0.000 1.264 75 F CB -0.353 38.642 39.000 -0.009 0.000 1.001 75 F HN -0.123 nan 8.300 nan 0.000 0.479 76 L N -1.314 119.808 121.223 -0.169 0.000 2.056 76 L HA -0.177 4.160 4.340 -0.005 0.000 0.207 76 L C 2.428 179.112 176.870 -0.309 0.000 1.078 76 L CA 1.348 55.922 54.840 -0.443 0.000 0.749 76 L CB -0.902 41.016 42.059 -0.234 0.000 0.901 76 L HN 0.190 nan 8.230 nan 0.000 0.433 77 F N 1.362 121.269 119.950 -0.072 0.000 2.069 77 F HA -0.287 4.237 4.527 -0.005 0.000 0.298 77 F C 2.279 178.099 175.800 0.034 0.000 1.113 77 F CA 1.907 59.968 58.000 0.100 0.000 1.214 77 F CB -0.157 38.906 39.000 0.104 0.000 0.978 77 F HN 0.126 nan 8.300 nan 0.000 0.474 78 D N -0.418 120.086 120.400 0.174 0.000 2.178 78 D HA -0.137 4.500 4.640 -0.005 0.000 0.201 78 D C 2.439 178.665 176.300 -0.122 0.000 0.980 78 D CA 1.456 55.492 54.000 0.060 0.000 0.842 78 D CB -0.373 40.480 40.800 0.088 0.000 0.948 78 D HN 0.266 nan 8.370 nan 0.000 0.472 79 S N 0.217 115.723 115.700 -0.323 0.000 2.383 79 S HA -0.091 4.376 4.470 -0.005 0.000 0.227 79 S C 1.707 176.199 174.600 -0.179 0.000 1.026 79 S CA 0.481 58.468 58.200 -0.355 0.000 0.981 79 S CB -0.211 62.582 63.200 -0.678 0.000 0.818 79 S HN 0.151 nan 8.310 nan 0.000 0.472 80 F N 2.043 121.902 119.950 -0.152 0.000 2.113 80 F HA 0.016 4.540 4.527 -0.005 0.000 0.297 80 F C 2.617 178.290 175.800 -0.210 0.000 1.103 80 F CA 0.396 58.281 58.000 -0.193 0.000 1.248 80 F CB -1.267 37.578 39.000 -0.257 0.000 0.999 80 F HN 0.167 nan 8.300 nan 0.000 0.475 81 A N 0.022 122.803 122.820 -0.065 0.000 1.908 81 A HA -0.223 4.094 4.320 -0.005 0.000 0.218 81 A C 2.100 179.660 177.584 -0.039 0.000 1.181 81 A CA 1.948 53.928 52.037 -0.095 0.000 0.627 81 A CB -0.874 18.053 19.000 -0.123 0.000 0.818 81 A HN 0.481 nan 8.150 nan 0.000 0.445 82 E N -0.367 119.812 120.200 -0.034 0.000 2.204 82 E HA -0.026 4.320 4.350 -0.005 0.000 0.194 82 E C 1.993 178.577 176.600 -0.026 0.000 0.989 82 E CA 0.787 57.174 56.400 -0.023 0.000 0.824 82 E CB -0.223 29.462 29.700 -0.025 0.000 0.756 82 E HN 0.628 nan 8.360 nan 0.000 0.477 83 A N 0.291 123.093 122.820 -0.030 0.000 2.169 83 A HA 0.258 4.574 4.320 -0.005 0.000 0.212 83 A C 1.799 179.358 177.584 -0.042 0.000 1.153 83 A CA 0.848 52.860 52.037 -0.042 0.000 0.756 83 A CB -0.072 18.889 19.000 -0.066 0.000 0.813 83 A HN 0.332 nan 8.150 nan 0.000 0.471 84 G N -1.723 107.058 108.800 -0.031 0.000 2.144 84 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.218 84 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.218 84 G C 0.088 174.964 174.900 -0.040 0.000 0.988 84 G CA -0.002 45.078 45.100 -0.033 0.000 0.659 84 G HN 0.721 nan 8.290 nan 0.000 0.522 85 V N 1.638 121.528 119.914 -0.040 0.000 2.488 85 V HA 0.382 4.499 4.120 -0.005 0.000 0.277 85 V C 1.363 177.396 176.094 -0.100 0.000 1.046 85 V CA -0.499 61.756 62.300 -0.075 0.000 0.986 85 V CB 1.580 33.347 31.823 -0.093 0.000 0.989 85 V HN 0.277 nan 8.190 nan 0.000 0.475 86 V N 5.419 125.279 119.914 -0.090 0.000 2.599 86 V HA 0.046 4.163 4.120 -0.005 0.000 0.300 86 V C 1.451 177.480 176.094 -0.109 0.000 1.034 86 V CA 0.966 63.221 62.300 -0.075 0.000 1.115 86 V CB 1.126 32.924 31.823 -0.043 0.000 0.934 86 V HN 1.119 nan 8.190 nan 0.000 0.485 87 T N -1.399 113.094 114.554 -0.101 0.000 3.069 87 T HA 0.027 4.373 4.350 -0.005 0.000 0.252 87 T C 0.968 175.711 174.700 0.073 0.000 1.053 87 T CA -0.044 61.997 62.100 -0.099 0.000 0.964 87 T CB -0.071 68.577 68.868 -0.367 0.000 1.005 87 T HN 0.627 nan 8.240 nan 0.000 0.532 88 D N 2.505 122.948 120.400 0.071 0.000 2.271 88 D HA -0.061 4.576 4.640 -0.005 0.000 0.207 88 D C 1.955 178.333 176.300 0.129 0.000 0.983 88 D CA 1.364 55.431 54.000 0.110 0.000 0.878 88 D CB -0.483 40.364 40.800 0.079 0.000 0.920 88 D HN 0.642 nan 8.370 nan 0.000 0.479 89 G N -0.165 108.699 108.800 0.108 0.000 3.141 89 G HA2 0.181 4.138 3.960 -0.005 0.000 0.218 89 G HA3 0.181 4.138 3.960 -0.005 0.000 0.218 89 G C 0.672 175.688 174.900 0.193 0.000 1.170 89 G CA -0.330 44.857 45.100 0.145 0.000 0.769 89 G HN 0.169 nan 8.290 nan 0.000 0.546 90 I N 1.747 122.443 120.570 0.210 0.000 2.428 90 I HA 0.300 4.467 4.170 -0.005 0.000 0.289 90 I C 0.219 176.482 176.117 0.244 0.000 1.019 90 I CA -0.742 60.724 61.300 0.276 0.000 1.351 90 I CB 1.716 39.948 38.000 0.387 0.000 1.412 90 I HN -0.091 nan 8.210 nan 0.000 0.513 91 V N 4.294 124.326 119.914 0.197 0.000 2.815 91 V HA 0.711 4.828 4.120 -0.005 0.000 0.314 91 V C -0.427 175.694 176.094 0.045 0.000 1.064 91 V CA -0.955 61.380 62.300 0.058 0.000 0.952 91 V CB 2.003 33.732 31.823 -0.157 0.000 1.020 91 V HN 0.611 nan 8.190 nan 0.000 0.439 92 R N 0.939 121.438 120.500 -0.001 0.000 2.832 92 R HA 0.850 5.187 4.340 -0.005 0.000 0.271 92 R C -0.571 175.715 176.300 -0.023 0.000 0.996 92 R CA -0.520 55.585 56.100 0.008 0.000 0.977 92 R CB 1.780 32.083 30.300 0.005 0.000 1.168 92 R HN 0.995 nan 8.270 nan 0.000 0.482 93 T N -1.188 113.366 114.554 -0.001 0.000 2.932 93 T HA 0.303 4.650 4.350 -0.005 0.000 0.318 93 T C -0.206 174.504 174.700 0.017 0.000 1.265 93 T CA -0.355 61.745 62.100 -0.000 0.000 1.036 93 T CB 1.184 70.049 68.868 -0.005 0.000 1.209 93 T HN 0.401 nan 8.240 nan 0.000 0.484 94 S N 1.806 117.515 115.700 0.015 0.000 2.539 94 S HA 0.116 4.583 4.470 -0.005 0.000 0.221 94 S C 1.750 176.364 174.600 0.024 0.000 0.987 94 S CA -0.103 58.108 58.200 0.019 0.000 0.929 94 S CB 0.263 63.469 63.200 0.011 0.000 0.832 94 S HN 0.820 nan 8.310 nan 0.000 0.492 95 T N 2.340 116.909 114.554 0.025 0.000 2.951 95 T HA 0.279 4.626 4.350 -0.005 0.000 0.268 95 T C 0.708 175.430 174.700 0.035 0.000 1.073 95 T CA 1.018 63.135 62.100 0.028 0.000 1.134 95 T CB 0.040 68.924 68.868 0.027 0.000 0.884 95 T HN 0.452 nan 8.240 nan 0.000 0.479 96 A N 0.394 123.238 122.820 0.042 0.000 2.587 96 A HA 0.661 4.978 4.320 -0.005 0.000 0.293 96 A C -0.967 176.655 177.584 0.064 0.000 1.087 96 A CA -0.984 51.084 52.037 0.053 0.000 0.692 96 A CB 1.367 20.398 19.000 0.051 0.000 1.291 96 A HN -0.055 nan 8.150 nan 0.000 0.407 97 K N 0.704 121.152 120.400 0.080 0.000 2.098 97 K HA 0.449 4.766 4.320 -0.005 0.000 0.257 97 K C -0.075 176.587 176.600 0.103 0.000 0.999 97 K CA -0.198 56.148 56.287 0.100 0.000 0.924 97 K CB 0.781 33.350 32.500 0.115 0.000 1.028 97 K HN 0.730 nan 8.250 nan 0.000 0.466 98 T N 1.653 116.283 114.554 0.126 0.000 2.902 98 T HA 0.118 4.465 4.350 -0.005 0.000 0.301 98 T C 0.363 175.093 174.700 0.051 0.000 1.012 98 T CA -0.151 62.012 62.100 0.105 0.000 1.151 98 T CB 0.455 69.417 68.868 0.157 0.000 0.946 98 T HN 0.569 nan 8.240 nan 0.000 0.542 99 A N 3.993 126.837 122.820 0.041 0.000 2.483 99 A HA 0.493 4.810 4.320 -0.005 0.000 0.238 99 A C -0.040 177.521 177.584 -0.039 0.000 1.070 99 A CA -0.164 51.901 52.037 0.046 0.000 0.770 99 A CB -0.027 19.005 19.000 0.054 0.000 1.008 99 A HN 0.824 nan 8.150 nan 0.000 0.497 100 L N 0.926 122.152 121.223 0.007 0.000 2.386 100 L HA 0.652 4.989 4.340 -0.005 0.000 0.271 100 L C 0.113 176.987 176.870 0.007 0.000 0.993 100 L CA -0.547 54.179 54.840 -0.189 0.000 0.819 100 L CB 2.203 44.025 42.059 -0.396 0.000 1.294 100 L HN 0.767 nan 8.230 nan 0.000 0.414 101 A N 3.198 125.926 122.820 -0.154 0.000 2.360 101 A HA 0.658 4.975 4.320 -0.005 0.000 0.309 101 A C -1.047 176.377 177.584 -0.268 0.000 1.311 101 A CA -0.315 51.677 52.037 -0.075 0.000 0.805 101 A CB 0.103 19.201 19.000 0.163 0.000 1.144 101 A HN 0.477 nan 8.150 nan 0.000 0.486 102 F N 1.928 121.799 119.950 -0.132 0.000 2.438 102 F HA 0.417 4.941 4.527 -0.005 0.000 0.356 102 F C 0.351 176.062 175.800 -0.148 0.000 1.099 102 F CA 0.202 58.139 58.000 -0.106 0.000 1.185 102 F CB 1.621 40.565 39.000 -0.093 0.000 1.115 102 F HN 0.268 nan 8.300 nan 0.000 0.526 103 V N 4.021 123.939 119.914 0.006 0.000 2.409 103 V HA 0.857 4.974 4.120 -0.005 0.000 0.291 103 V C -0.019 176.006 176.094 -0.114 0.000 1.020 103 V CA -0.466 61.694 62.300 -0.232 0.000 0.848 103 V CB 0.850 32.517 31.823 -0.261 0.000 0.990 103 V HN 0.966 nan 8.190 nan 0.000 0.430 104 A N 5.250 127.960 122.820 -0.183 0.000 3.502 104 A HA 0.987 5.303 4.320 -0.005 0.000 0.264 104 A C -1.790 175.703 177.584 -0.153 0.000 1.099 104 A CA -0.565 51.408 52.037 -0.108 0.000 0.690 104 A CB 1.320 20.314 19.000 -0.009 0.000 1.449 104 A HN 0.519 nan 8.150 nan 0.000 0.700 105 L N 0.167 121.328 121.223 -0.103 0.000 2.371 105 L HA 0.808 5.145 4.340 -0.005 0.000 0.262 105 L C -1.101 175.732 176.870 -0.061 0.000 1.006 105 L CA 0.118 54.904 54.840 -0.090 0.000 0.818 105 L CB 1.694 43.705 42.059 -0.079 0.000 1.354 105 L HN 1.006 nan 8.230 nan 0.000 0.415 110 E N 0.567 120.753 120.200 -0.024 0.000 2.343 110 E HA 0.321 4.668 4.350 -0.005 0.000 0.269 110 E C 0.230 176.798 176.600 -0.053 0.000 1.047 110 E CA -0.770 55.618 56.400 -0.021 0.000 0.874 110 E CB 1.492 31.193 29.700 0.002 0.000 1.033 110 E HN 0.208 nan 8.360 nan 0.000 0.409 111 R N 2.058 122.519 120.500 -0.065 0.000 2.413 111 R HA 0.011 4.348 4.340 -0.005 0.000 0.333 111 R C -0.125 176.020 176.300 -0.258 0.000 1.074 111 R CA 0.158 56.155 56.100 -0.172 0.000 0.982 111 R CB 0.198 30.415 30.300 -0.139 0.000 0.981 111 R HN 0.296 nan 8.270 nan 0.000 0.452 112 S N 3.405 118.926 115.700 -0.299 0.000 2.655 112 S HA 0.547 5.014 4.470 -0.005 0.000 0.265 112 S C -0.914 173.351 174.600 -0.559 0.000 1.240 112 S CA -0.380 57.675 58.200 -0.241 0.000 0.986 112 S CB 0.414 63.543 63.200 -0.117 0.000 0.985 112 S HN 0.455 nan 8.310 nan 0.000 0.562 113 F N 0.327 120.231 119.950 -0.077 0.000 2.619 113 F HA 0.531 5.056 4.527 -0.005 0.000 0.308 113 F C -0.098 175.572 175.800 -0.218 0.000 1.097 113 F CA -0.562 57.309 58.000 -0.216 0.000 0.953 113 F CB 2.206 41.047 39.000 -0.264 0.000 1.287 113 F HN 0.456 nan 8.300 nan 0.000 0.446 114 S N 2.792 118.421 115.700 -0.120 0.000 2.706 114 S HA 0.670 5.137 4.470 -0.005 0.000 0.270 114 S C -1.623 172.951 174.600 -0.044 0.000 1.163 114 S CA -0.359 57.821 58.200 -0.033 0.000 1.042 114 S CB 0.102 63.334 63.200 0.052 0.000 1.079 114 S HN 0.372 nan 8.310 nan 0.000 0.474 115 F N 3.152 123.195 119.950 0.155 0.000 2.422 115 F HA 0.487 5.011 4.527 -0.005 0.000 0.333 115 F C -0.187 175.630 175.800 0.028 0.000 1.095 115 F CA -0.660 57.428 58.000 0.146 0.000 1.038 115 F CB 1.053 40.085 39.000 0.053 0.000 1.156 115 F HN 0.533 nan 8.300 nan 0.000 0.483 116 Y N 2.817 123.275 120.300 0.264 0.000 2.960 116 Y HA 0.520 5.067 4.550 -0.005 0.000 0.343 116 Y C 0.070 176.036 175.900 0.111 0.000 1.106 116 Y CA -0.456 57.736 58.100 0.154 0.000 1.221 116 Y CB 0.549 39.087 38.460 0.129 0.000 1.232 116 Y HN 0.502 nan 8.280 nan 0.000 0.577 117 R N 1.838 122.412 120.500 0.123 0.000 3.329 117 R HA 0.140 4.477 4.340 -0.005 0.000 0.251 117 R C -2.621 173.669 176.300 -0.017 0.000 1.023 117 R CA -1.005 55.121 56.100 0.045 0.000 1.009 117 R CB 0.820 31.133 30.300 0.021 0.000 1.250 117 R HN 0.199 nan 8.270 nan 0.000 0.518 118 P HA -0.189 nan 4.420 nan 0.000 0.211 118 P C -2.209 175.085 177.300 -0.010 0.000 1.038 118 P CA 1.372 64.445 63.100 -0.045 0.000 0.988 118 P CB -0.863 30.813 31.700 -0.040 0.000 0.758 119 P HA 0.157 nan 4.420 nan 0.000 0.257 119 P C -0.810 176.521 177.300 0.052 0.000 1.189 119 P CA 1.245 64.365 63.100 0.033 0.000 0.780 119 P CB -0.076 31.650 31.700 0.044 0.000 0.772 120 A N 3.020 125.866 122.820 0.042 0.000 2.590 120 A HA 0.558 4.874 4.320 -0.005 0.000 0.294 120 A C 0.919 178.532 177.584 0.047 0.000 1.046 120 A CA -0.111 51.957 52.037 0.052 0.000 0.684 120 A CB 0.514 19.541 19.000 0.045 0.000 1.279 120 A HN 0.329 nan 8.150 nan 0.000 0.415 121 A N 0.892 123.748 122.820 0.060 0.000 1.883 121 A HA -0.148 4.169 4.320 -0.005 0.000 0.217 121 A C 1.670 179.293 177.584 0.065 0.000 1.186 121 A CA 2.370 54.444 52.037 0.062 0.000 0.624 121 A CB -0.851 18.195 19.000 0.076 0.000 0.822 121 A HN 1.126 nan 8.150 nan 0.000 0.444 122 D N -0.455 119.983 120.400 0.064 0.000 2.221 122 D HA -0.168 4.469 4.640 -0.005 0.000 0.204 122 D C 1.421 177.743 176.300 0.036 0.000 0.982 122 D CA 1.153 55.184 54.000 0.052 0.000 0.857 122 D CB -0.295 40.522 40.800 0.029 0.000 0.934 122 D HN 0.284 nan 8.370 nan 0.000 0.475 123 L N 0.080 121.318 121.223 0.026 0.000 2.465 123 L HA 0.011 4.348 4.340 -0.005 0.000 0.224 123 L C 1.897 178.808 176.870 0.069 0.000 1.145 123 L CA 0.561 55.415 54.840 0.022 0.000 0.834 123 L CB -0.736 41.318 42.059 -0.009 0.000 0.944 123 L HN 0.110 nan 8.230 nan 0.000 0.451 124 L N -2.046 119.227 121.223 0.083 0.000 2.592 124 L HA 0.110 4.447 4.340 -0.005 0.000 0.227 124 L C 0.561 177.510 176.870 0.132 0.000 1.127 124 L CA 0.020 54.913 54.840 0.088 0.000 0.884 124 L CB -0.996 41.094 42.059 0.052 0.000 1.065 124 L HN -0.015 nan 8.230 nan 0.000 0.457 125 F N 1.506 121.471 119.950 0.024 0.000 2.538 125 F HA 0.256 4.780 4.527 -0.005 0.000 0.371 125 F C 0.895 176.804 175.800 0.181 0.000 1.087 125 F CA 0.229 58.272 58.000 0.071 0.000 1.250 125 F CB 0.206 39.231 39.000 0.041 0.000 1.110 125 F HN -0.052 nan 8.300 nan 0.000 0.570 126 R N 3.830 124.410 120.500 0.132 0.000 2.912 126 R HA 0.338 4.675 4.340 -0.005 0.000 0.262 126 R C 0.793 176.978 176.300 -0.192 0.000 1.057 126 R CA -0.771 55.334 56.100 0.009 0.000 0.981 126 R CB 1.165 31.408 30.300 -0.096 0.000 1.201 126 R HN 0.578 nan 8.270 nan 0.000 0.484 127 V N 1.718 121.613 119.914 -0.030 0.000 2.380 127 V HA -0.299 3.818 4.120 -0.005 0.000 0.251 127 V C 2.232 178.319 176.094 -0.012 0.000 1.063 127 V CA 2.499 64.854 62.300 0.092 0.000 1.055 127 V CB -0.648 31.264 31.823 0.147 0.000 0.657 127 V HN 0.807 nan 8.190 nan 0.000 0.455 128 E N -0.572 119.499 120.200 -0.215 0.000 2.267 128 E HA -0.278 4.068 4.350 -0.005 0.000 0.197 128 E C 1.817 178.212 176.600 -0.342 0.000 0.998 128 E CA 1.641 57.880 56.400 -0.268 0.000 0.830 128 E CB -0.438 29.042 29.700 -0.366 0.000 0.751 128 E HN 0.722 nan 8.360 nan 0.000 0.491 129 H N -0.305 118.540 119.070 -0.375 0.000 2.529 129 H HA 0.095 4.648 4.556 -0.005 0.000 0.277 129 H C 0.113 175.376 175.328 -0.109 0.000 0.999 129 H CA 0.235 55.971 56.048 -0.520 0.000 1.256 129 H CB -0.251 28.649 29.762 -1.437 0.000 1.402 129 H HN 0.107 nan 8.280 nan 0.000 0.566 130 F N 1.913 122.029 119.950 0.275 0.000 2.506 130 F HA 0.107 4.631 4.527 -0.005 0.000 0.351 130 F C 0.832 176.809 175.800 0.295 0.000 1.136 130 F CA 0.121 58.391 58.000 0.451 0.000 1.298 130 F CB 0.570 39.865 39.000 0.492 0.000 1.145 130 F HN -0.052 nan 8.300 nan 0.000 0.593 131 Q N 2.110 122.232 119.800 0.537 0.000 2.322 131 Q HA 0.181 4.518 4.340 -0.005 0.000 0.265 131 Q C 0.164 176.370 176.000 0.344 0.000 0.985 131 Q CA -0.723 55.278 55.803 0.330 0.000 0.849 131 Q CB 1.710 30.590 28.738 0.237 0.000 1.274 131 Q HN 0.511 nan 8.270 nan 0.000 0.449 132 D N 1.916 122.468 120.400 0.253 0.000 2.158 132 D HA -0.203 4.434 4.640 -0.005 0.000 0.197 132 D C 1.586 178.007 176.300 0.202 0.000 0.995 132 D CA 1.599 55.732 54.000 0.222 0.000 0.846 132 D CB 0.042 40.912 40.800 0.116 0.000 0.941 132 D HN 0.691 nan 8.370 nan 0.000 0.456 133 A N 0.306 123.215 122.820 0.149 0.000 1.972 133 A HA -0.157 4.160 4.320 -0.005 0.000 0.219 133 A C 2.404 180.039 177.584 0.085 0.000 1.169 133 A CA 1.717 53.816 52.037 0.104 0.000 0.635 133 A CB -0.443 18.607 19.000 0.082 0.000 0.810 133 A HN 0.167 nan 8.150 nan 0.000 0.446 134 S N -0.730 115.017 115.700 0.078 0.000 2.356 134 S HA -0.096 4.371 4.470 -0.005 0.000 0.223 134 S C 1.549 176.081 174.600 -0.114 0.000 1.032 134 S CA 1.495 59.667 58.200 -0.046 0.000 1.005 134 S CB -0.514 62.614 63.200 -0.119 0.000 0.867 134 S HN 0.573 nan 8.310 nan 0.000 0.449 135 F N 1.404 121.376 119.950 0.036 0.000 2.325 135 F HA 0.011 4.535 4.527 -0.006 0.000 0.299 135 F C 2.779 178.578 175.800 -0.001 0.000 1.090 135 F CA 0.774 58.771 58.000 -0.006 0.000 1.392 135 F CB -0.589 38.362 39.000 -0.081 0.000 1.053 135 F HN 0.171 nan 8.300 nan 0.000 0.521 136 S N -0.235 115.567 115.700 0.170 0.000 2.368 136 S HA -0.159 4.308 4.470 -0.005 0.000 0.224 136 S C 1.585 176.224 174.600 0.065 0.000 1.029 136 S CA 1.713 59.972 58.200 0.100 0.000 0.988 136 S CB -0.287 62.960 63.200 0.079 0.000 0.838 136 S HN 0.303 nan 8.310 nan 0.000 0.462 137 D N 1.194 121.624 120.400 0.049 0.000 2.339 137 D HA 0.267 4.904 4.640 -0.005 0.000 0.217 137 D C 0.457 176.772 176.300 0.024 0.000 1.050 137 D CA 0.259 54.277 54.000 0.029 0.000 0.856 137 D CB 0.042 40.852 40.800 0.018 0.000 0.922 137 D HN 0.420 nan 8.370 nan 0.000 0.518 138 A N 0.987 123.826 122.820 0.032 0.000 2.409 138 A HA 0.255 4.572 4.320 -0.005 0.000 0.262 138 A C 0.860 178.483 177.584 0.064 0.000 1.113 138 A CA -0.310 51.748 52.037 0.035 0.000 0.790 138 A CB 0.647 19.658 19.000 0.019 0.000 1.046 138 A HN 0.138 nan 8.150 nan 0.000 0.496 139 L N 2.970 124.229 121.223 0.060 0.000 2.408 139 L HA 0.496 4.833 4.340 -0.005 0.000 0.215 139 L C 0.089 177.027 176.870 0.114 0.000 1.081 139 L CA 1.156 56.040 54.840 0.074 0.000 0.840 139 L CB -0.077 42.015 42.059 0.055 0.000 1.002 139 L HN 0.631 nan 8.230 nan 0.000 0.468 140 I N -0.969 119.676 120.570 0.125 0.000 2.722 140 I HA 0.246 4.413 4.170 -0.005 0.000 0.295 140 I C -1.644 174.602 176.117 0.215 0.000 1.161 140 I CA -0.613 60.796 61.300 0.182 0.000 1.032 140 I CB 2.465 40.568 38.000 0.172 0.000 1.244 140 I HN -0.160 nan 8.210 nan 0.000 0.421 141 F N 5.746 125.765 119.950 0.116 0.000 2.460 141 F HA 0.455 4.978 4.527 -0.006 0.000 0.341 141 F C -0.693 175.224 175.800 0.195 0.000 1.130 141 F CA -0.239 57.821 58.000 0.100 0.000 0.962 141 F CB 0.831 39.879 39.000 0.081 0.000 1.171 141 F HN 0.452 nan 8.300 nan 0.000 0.436 142 H N 5.267 124.162 119.070 -0.292 0.000 2.469 142 H HA 0.831 5.383 4.556 -0.006 0.000 0.342 142 H C -1.603 173.628 175.328 -0.162 0.000 1.115 142 H CA -0.360 55.638 56.048 -0.085 0.000 1.204 142 H CB 1.771 31.525 29.762 -0.013 0.000 1.492 142 H HN 0.896 nan 8.280 nan 0.000 0.499 143 A N 3.436 125.931 122.820 -0.542 0.000 2.569 143 A HA 0.665 4.982 4.320 -0.005 0.000 0.290 143 A C -1.170 176.374 177.584 -0.066 0.000 1.136 143 A CA -0.492 51.447 52.037 -0.162 0.000 0.710 143 A CB 1.156 20.311 19.000 0.258 0.000 1.303 143 A HN 0.740 nan 8.150 nan 0.000 0.413 144 C N -0.833 118.554 119.300 0.146 0.000 3.213 144 C HA 0.637 5.094 4.460 -0.005 0.000 0.319 144 C C 1.976 177.185 174.990 0.365 0.000 1.386 144 C CA 0.268 59.359 59.018 0.123 0.000 1.494 144 C CB 1.873 29.636 27.740 0.039 0.000 1.905 144 C HN 1.194 nan 8.230 nan 0.000 0.456 145 S N 0.765 116.642 115.700 0.295 0.000 2.522 145 S HA -0.106 4.361 4.470 -0.005 0.000 0.227 145 S C 0.969 175.759 174.600 0.317 0.000 0.986 145 S CA 1.146 59.620 58.200 0.457 0.000 0.929 145 S CB -0.447 63.057 63.200 0.506 0.000 0.769 145 S HN 0.755 nan 8.310 nan 0.000 0.529 146 N N 2.537 121.331 118.700 0.157 0.000 2.364 146 N HA -0.025 4.712 4.740 -0.005 0.000 0.183 146 N C 1.098 176.545 175.510 -0.104 0.000 1.022 146 N CA 1.026 54.071 53.050 -0.008 0.000 0.883 146 N CB -0.312 38.150 38.487 -0.043 0.000 0.965 146 N HN 0.753 nan 8.380 nan 0.000 0.438 150 D N 0.317 120.534 120.400 -0.304 0.000 2.602 150 D HA 0.777 5.414 4.640 -0.005 0.000 0.236 150 D C 1.372 177.643 176.300 -0.048 0.000 1.209 150 D CA -0.232 53.696 54.000 -0.120 0.000 0.831 150 D CB 1.316 42.066 40.800 -0.084 0.000 1.478 150 D HN 0.125 nan 8.370 nan 0.000 0.438 151 A N 1.144 123.976 122.820 0.020 0.000 1.892 151 A HA -0.229 4.087 4.320 -0.005 0.000 0.218 151 A C 1.469 179.078 177.584 0.042 0.000 1.188 151 A CA 2.166 54.238 52.037 0.059 0.000 0.631 151 A CB -0.867 18.179 19.000 0.076 0.000 0.822 151 A HN 0.651 nan 8.150 nan 0.000 0.447 152 D N -0.622 119.796 120.400 0.029 0.000 2.084 152 D HA -0.112 4.524 4.640 -0.005 0.000 0.196 152 D C 1.761 178.083 176.300 0.035 0.000 0.985 152 D CA 1.344 55.367 54.000 0.039 0.000 0.826 152 D CB -0.470 40.354 40.800 0.041 0.000 0.978 152 D HN 0.393 nan 8.370 nan 0.000 0.456 153 I N 0.825 121.403 120.570 0.014 0.000 2.394 153 I HA -0.147 4.019 4.170 -0.005 0.000 0.251 153 I C 2.008 178.099 176.117 -0.043 0.000 1.136 153 I CA 0.831 62.149 61.300 0.030 0.000 1.425 153 I CB -0.371 37.629 38.000 0.000 0.000 1.079 153 I HN -0.061 nan 8.210 nan 0.000 0.425 154 A N -0.077 122.657 122.820 -0.144 0.000 1.902 154 A HA -0.265 4.052 4.320 -0.005 0.000 0.217 154 A C 2.280 179.496 177.584 -0.613 0.000 1.181 154 A CA 1.985 53.779 52.037 -0.406 0.000 0.623 154 A CB -0.819 18.029 19.000 -0.253 0.000 0.818 154 A HN 0.512 nan 8.150 nan 0.000 0.443 155 E N 0.052 120.158 120.200 -0.156 0.000 2.110 155 E HA -0.111 4.236 4.350 -0.005 0.000 0.193 155 E C 1.748 178.381 176.600 0.056 0.000 0.988 155 E CA 1.536 57.973 56.400 0.061 0.000 0.804 155 E CB -0.463 29.317 29.700 0.134 0.000 0.745 155 E HN 0.253 nan 8.360 nan 0.000 0.458 156 V N 0.349 120.300 119.914 0.060 0.000 2.343 156 V HA -0.270 3.847 4.120 -0.005 0.000 0.247 156 V C 2.286 178.459 176.094 0.132 0.000 1.051 156 V CA 2.194 64.593 62.300 0.165 0.000 1.036 156 V CB -0.904 31.068 31.823 0.248 0.000 0.654 156 V HN 0.365 nan 8.190 nan 0.000 0.451 157 T N 0.352 114.922 114.554 0.026 0.000 2.737 157 T HA -0.129 4.218 4.350 -0.005 0.000 0.265 157 T C 1.701 176.420 174.700 0.031 0.000 1.038 157 T CA 1.636 63.762 62.100 0.043 0.000 1.144 157 T CB -0.384 68.507 68.868 0.039 0.000 0.866 157 T HN 0.333 nan 8.240 nan 0.000 0.434 158 F N 1.684 121.664 119.950 0.052 0.000 2.126 158 F HA -0.012 4.513 4.527 -0.004 0.000 0.299 158 F C 2.539 178.286 175.800 -0.089 0.000 1.096 158 F CA 0.754 58.738 58.000 -0.026 0.000 1.255 158 F CB -1.112 37.883 39.000 -0.007 0.000 0.997 158 F HN 0.130 nan 8.300 nan 0.000 0.479 159 E N 0.530 120.807 120.200 0.128 0.000 2.110 159 E HA -0.006 4.340 4.350 -0.005 0.000 0.193 159 E C 1.742 178.191 176.600 -0.253 0.000 0.988 159 E CA 0.860 57.250 56.400 -0.017 0.000 0.804 159 E CB -0.774 28.966 29.700 0.068 0.000 0.745 159 E HN 0.229 nan 8.360 nan 0.000 0.458 163 R N 1.562 121.772 120.500 -0.483 0.000 2.081 163 R HA 0.036 4.373 4.340 -0.005 0.000 0.235 163 R C 2.010 177.970 176.300 -0.567 0.000 1.131 163 R CA 1.839 57.540 56.100 -0.666 0.000 0.960 163 R CB -0.112 29.483 30.300 -1.175 0.000 0.856 163 R HN 0.238 nan 8.270 nan 0.000 0.436 164 A N 0.725 123.265 122.820 -0.466 0.000 1.877 164 A HA -0.232 4.084 4.320 -0.005 0.000 0.216 164 A C 2.100 179.645 177.584 -0.066 0.000 1.186 164 A CA 1.441 53.422 52.037 -0.094 0.000 0.620 164 A CB -0.721 18.185 19.000 -0.157 0.000 0.822 164 A HN 0.416 nan 8.150 nan 0.000 0.443 165 Q N 0.022 119.755 119.800 -0.111 0.000 2.061 165 Q HA -0.190 4.147 4.340 -0.005 0.000 0.204 165 Q C 2.200 178.160 176.000 -0.067 0.000 0.984 165 Q CA 2.226 57.993 55.803 -0.059 0.000 0.846 165 Q CB -0.553 28.148 28.738 -0.061 0.000 0.902 165 Q HN 0.559 nan 8.270 nan 0.000 0.421 166 A N 0.288 123.040 122.820 -0.113 0.000 2.015 166 A HA 0.045 4.362 4.320 -0.005 0.000 0.219 166 A C 2.037 179.571 177.584 -0.082 0.000 1.163 166 A CA 1.515 53.491 52.037 -0.103 0.000 0.646 166 A CB -0.483 18.434 19.000 -0.138 0.000 0.806 166 A HN 0.444 nan 8.150 nan 0.000 0.448 167 A N -1.659 121.114 122.820 -0.078 0.000 2.251 167 A HA 0.433 4.750 4.320 -0.005 0.000 0.209 167 A C 1.593 179.185 177.584 0.013 0.000 1.187 167 A CA 1.024 53.047 52.037 -0.023 0.000 0.823 167 A CB -0.890 18.125 19.000 0.025 0.000 0.846 167 A HN 1.834 nan 8.150 nan 0.000 0.486 168 G N -1.905 106.896 108.800 0.002 0.000 2.149 168 G HA2 0.157 4.114 3.960 -0.005 0.000 0.235 168 G HA3 0.157 4.114 3.960 -0.005 0.000 0.235 168 G C 0.190 175.112 174.900 0.037 0.000 1.018 168 G CA 0.279 45.385 45.100 0.011 0.000 0.728 168 G HN 1.588 nan 8.290 nan 0.000 0.508 169 A N -0.393 122.464 122.820 0.062 0.000 2.340 169 A HA 0.846 5.163 4.320 -0.005 0.000 0.331 169 A C 0.403 178.053 177.584 0.110 0.000 1.140 169 A CA -0.748 51.350 52.037 0.102 0.000 0.801 169 A CB 0.961 20.055 19.000 0.156 0.000 1.234 169 A HN 0.703 nan 8.150 nan 0.000 0.469 170 I N 1.611 122.260 120.570 0.131 0.000 2.588 170 I HA 0.137 4.304 4.170 -0.005 0.000 0.283 170 I C -0.396 175.855 176.117 0.224 0.000 1.119 170 I CA -0.008 61.380 61.300 0.147 0.000 1.419 170 I CB 1.180 39.273 38.000 0.155 0.000 1.394 170 I HN 0.265 nan 8.210 nan 0.000 0.562 171 V N 5.920 125.968 119.914 0.224 0.000 2.350 171 V HA 0.191 4.308 4.120 -0.005 0.000 0.276 171 V C 0.215 176.515 176.094 0.343 0.000 1.028 171 V CA -0.256 62.224 62.300 0.301 0.000 0.860 171 V CB 1.251 33.208 31.823 0.223 0.000 0.990 171 V HN 0.781 nan 8.190 nan 0.000 0.453 172 S N 5.504 121.446 115.700 0.405 0.000 2.451 172 S HA 0.732 5.199 4.470 -0.005 0.000 0.301 172 S C -1.169 173.702 174.600 0.451 0.000 1.116 172 S CA -0.420 58.054 58.200 0.457 0.000 1.093 172 S CB 0.735 64.251 63.200 0.526 0.000 1.017 172 S HN 0.527 nan 8.310 nan 0.000 0.482 173 F N 4.364 124.452 119.950 0.230 0.000 2.539 173 F HA 0.449 4.972 4.527 -0.007 0.000 0.328 173 F C -0.970 174.929 175.800 0.165 0.000 1.148 173 F CA -1.302 56.769 58.000 0.118 0.000 0.940 173 F CB 1.552 40.640 39.000 0.148 0.000 1.194 173 F HN 0.582 nan 8.300 nan 0.000 0.438 174 D N 6.005 126.254 120.400 -0.251 0.000 2.373 174 D HA 0.167 4.804 4.640 -0.005 0.000 0.227 174 D C 0.961 176.887 176.300 -0.624 0.000 1.091 174 D CA -0.297 53.582 54.000 -0.201 0.000 0.840 174 D CB 1.169 42.060 40.800 0.152 0.000 1.060 174 D HN 0.579 nan 8.370 nan 0.000 0.502 175 L N 4.749 125.572 121.223 -0.667 0.000 1.963 175 L HA -0.168 4.169 4.340 -0.005 0.000 0.220 175 L C 1.166 177.899 176.870 -0.227 0.000 1.076 175 L CA 1.738 56.224 54.840 -0.590 0.000 0.772 175 L CB -0.790 41.102 42.059 -0.278 0.000 0.892 175 L HN 0.818 nan 8.230 nan 0.000 0.435 176 N N -0.767 117.879 118.700 -0.089 0.000 2.725 176 N HA -0.304 4.433 4.740 -0.005 0.000 0.251 176 N C -0.417 175.151 175.510 0.097 0.000 1.031 176 N CA 0.343 53.396 53.050 0.006 0.000 0.720 176 N CB -1.176 37.315 38.487 0.007 0.000 0.930 176 N HN 0.210 nan 8.380 nan 0.000 0.543 177 F N 1.797 121.688 119.950 -0.098 0.000 2.541 177 F HA 0.207 4.732 4.527 -0.004 0.000 0.378 177 F C 0.647 176.385 175.800 -0.103 0.000 1.068 177 F CA -0.232 57.704 58.000 -0.106 0.000 1.199 177 F CB 0.403 39.246 39.000 -0.261 0.000 1.091 177 F HN 0.014 nan 8.300 nan 0.000 0.555 178 R N 7.349 127.681 120.500 -0.280 0.000 2.402 178 R HA 0.305 4.642 4.340 -0.005 0.000 0.290 178 R C -2.482 173.548 176.300 -0.450 0.000 1.321 178 R CA -1.928 53.941 56.100 -0.386 0.000 1.283 178 R CB 0.536 30.686 30.300 -0.249 0.000 1.111 178 R HN 0.419 nan 8.270 nan 0.000 0.578 182 W N 2.192 123.433 121.300 -0.097 0.000 2.381 182 W HA 0.528 5.187 4.660 -0.002 0.000 0.329 182 W C -1.887 174.631 176.519 -0.001 0.000 1.157 182 W CA -1.600 55.737 57.345 -0.014 0.000 1.240 182 W CB -0.173 29.318 29.460 0.052 0.000 1.199 182 W HN -0.307 nan 8.180 nan 0.000 0.579 183 P HA -0.101 nan 4.420 nan 0.000 0.265 183 P C 0.043 177.435 177.300 0.152 0.000 1.187 183 P CA 0.063 63.245 63.100 0.136 0.000 0.766 183 P CB 0.480 32.251 31.700 0.119 0.000 0.820 184 N N 1.594 120.355 118.700 0.102 0.000 2.454 184 N HA 0.074 4.811 4.740 -0.005 0.000 0.254 184 N C 1.618 177.182 175.510 0.092 0.000 1.228 184 N CA 1.780 54.883 53.050 0.089 0.000 0.900 184 N CB 0.413 38.937 38.487 0.062 0.000 1.089 184 N HN 0.719 nan 8.380 nan 0.000 0.449 185 G N 2.224 111.077 108.800 0.088 0.000 2.347 185 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.247 185 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.247 185 G C -0.035 174.925 174.900 0.099 0.000 1.037 185 G CA 0.259 45.408 45.100 0.082 0.000 0.622 185 G HN 0.666 nan 8.290 nan 0.000 0.521 186 E N 1.155 121.433 120.200 0.130 0.000 2.373 186 E HA 0.300 4.646 4.350 -0.005 0.000 0.267 186 E C -0.146 176.545 176.600 0.152 0.000 1.032 186 E CA -0.462 56.032 56.400 0.156 0.000 0.889 186 E CB 0.620 30.446 29.700 0.210 0.000 0.984 186 E HN 0.231 nan 8.360 nan 0.000 0.425 187 N N 3.825 122.601 118.700 0.128 0.000 2.439 187 N HA 0.100 4.837 4.740 -0.005 0.000 0.249 187 N C -1.714 173.833 175.510 0.062 0.000 1.003 187 N CA -1.866 51.238 53.050 0.091 0.000 0.942 187 N CB 0.997 39.534 38.487 0.083 0.000 1.115 187 N HN 0.297 nan 8.380 nan 0.000 0.505 188 P HA 0.024 nan 4.420 nan 0.000 0.233 188 P C 0.971 178.126 177.300 -0.242 0.000 1.167 188 P CA 0.223 63.086 63.100 -0.396 0.000 0.770 188 P CB 0.332 31.194 31.700 -1.397 0.000 0.837 189 A N 1.093 123.866 122.820 -0.078 0.000 1.896 189 A HA -0.277 4.040 4.320 -0.005 0.000 0.220 189 A C 2.626 180.298 177.584 0.148 0.000 1.206 189 A CA 2.603 54.650 52.037 0.016 0.000 0.647 189 A CB -1.647 17.413 19.000 0.101 0.000 0.828 189 A HN 0.327 nan 8.150 nan 0.000 0.455 190 S N -0.786 115.015 115.700 0.169 0.000 2.359 190 S HA -0.263 4.204 4.470 -0.005 0.000 0.223 190 S C 2.198 176.929 174.600 0.218 0.000 1.039 190 S CA 1.868 60.187 58.200 0.199 0.000 1.042 190 S CB -0.370 62.921 63.200 0.150 0.000 0.915 190 S HN 0.623 nan 8.310 nan 0.000 0.439 191 R N 0.310 120.963 120.500 0.256 0.000 2.081 191 R HA -0.003 4.334 4.340 -0.005 0.000 0.235 191 R C 2.464 178.969 176.300 0.341 0.000 1.131 191 R CA 1.664 58.010 56.100 0.410 0.000 0.960 191 R CB -0.587 30.060 30.300 0.579 0.000 0.856 191 R HN 0.435 nan 8.270 nan 0.000 0.436 192 L N -1.121 120.197 121.223 0.157 0.000 1.989 192 L HA -0.221 4.116 4.340 -0.005 0.000 0.211 192 L C 2.267 179.140 176.870 0.006 0.000 1.071 192 L CA 1.608 56.472 54.840 0.039 0.000 0.749 192 L CB -0.579 41.305 42.059 -0.292 0.000 0.890 192 L HN 0.326 nan 8.230 nan 0.000 0.431 193 W N 0.516 121.845 121.300 0.050 0.000 2.363 193 W HA -0.197 4.460 4.660 -0.004 0.000 0.296 193 W C 2.790 179.291 176.519 -0.030 0.000 1.212 193 W CA 1.062 58.411 57.345 0.007 0.000 1.260 193 W CB -0.044 29.395 29.460 -0.036 0.000 1.131 193 W HN 0.084 nan 8.180 nan 0.000 0.530 194 K N 0.230 120.716 120.400 0.142 0.000 2.057 194 K HA -0.101 4.216 4.320 -0.005 0.000 0.206 194 K C 2.282 178.779 176.600 -0.172 0.000 1.050 194 K CA 1.643 57.859 56.287 -0.119 0.000 0.935 194 K CB -0.703 31.546 32.500 -0.419 0.000 0.715 194 K HN 0.166 nan 8.250 nan 0.000 0.439 195 G N 1.308 110.087 108.800 -0.036 0.000 2.418 195 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.217 195 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.217 195 G C 1.478 176.165 174.900 -0.356 0.000 1.158 195 G CA 0.615 45.569 45.100 -0.243 0.000 0.771 195 G HN 0.209 nan 8.290 nan 0.000 0.545 196 L N 1.556 122.753 121.223 -0.043 0.000 2.083 196 L HA -0.116 4.221 4.340 -0.005 0.000 0.209 196 L C 3.248 180.205 176.870 0.146 0.000 1.083 196 L CA 1.515 56.452 54.840 0.163 0.000 0.752 196 L CB -0.341 41.824 42.059 0.177 0.000 0.899 196 L HN 0.445 nan 8.230 nan 0.000 0.433 197 S N -0.518 115.247 115.700 0.109 0.000 2.453 197 S HA -0.063 4.404 4.470 -0.005 0.000 0.231 197 S C 1.701 176.331 174.600 0.050 0.000 1.005 197 S CA 0.589 58.846 58.200 0.094 0.000 0.949 197 S CB -0.325 62.908 63.200 0.054 0.000 0.774 197 S HN 0.423 nan 8.310 nan 0.000 0.510 198 L N 0.919 122.142 121.223 -0.000 0.000 2.592 198 L HA 0.421 4.758 4.340 -0.005 0.000 0.227 198 L C 1.102 178.002 176.870 0.051 0.000 1.127 198 L CA -0.019 54.818 54.840 -0.004 0.000 0.884 198 L CB -0.244 41.786 42.059 -0.049 0.000 1.065 198 L HN 0.366 nan 8.230 nan 0.000 0.457 199 A N -0.595 122.290 122.820 0.107 0.000 2.312 199 A HA 0.284 4.601 4.320 -0.005 0.000 0.328 199 A C 0.313 178.032 177.584 0.225 0.000 1.158 199 A CA -0.539 51.615 52.037 0.196 0.000 0.821 199 A CB 0.680 19.861 19.000 0.302 0.000 1.170 199 A HN 0.081 nan 8.150 nan 0.000 0.490 200 D N 0.174 120.713 120.400 0.232 0.000 2.240 200 D HA 0.079 4.716 4.640 -0.005 0.000 0.206 200 D C -0.079 176.395 176.300 0.291 0.000 0.963 200 D CA 1.390 55.521 54.000 0.220 0.000 0.863 200 D CB 0.439 41.336 40.800 0.163 0.000 0.973 200 D HN 0.231 nan 8.370 nan 0.000 0.501 201 V N 1.818 121.935 119.914 0.339 0.000 2.531 201 V HA 0.307 4.424 4.120 -0.005 0.000 0.301 201 V C -0.161 176.175 176.094 0.404 0.000 1.034 201 V CA -0.709 61.831 62.300 0.401 0.000 0.865 201 V CB 2.581 34.679 31.823 0.458 0.000 0.995 201 V HN -0.241 nan 8.190 nan 0.000 0.424 202 V N 4.603 124.749 119.914 0.387 0.000 2.604 202 V HA 0.605 4.722 4.120 -0.005 0.000 0.305 202 V C -0.200 176.062 176.094 0.280 0.000 1.043 202 V CA -0.832 61.664 62.300 0.327 0.000 0.888 202 V CB 2.100 34.093 31.823 0.284 0.000 0.995 202 V HN 0.762 nan 8.190 nan 0.000 0.429 203 K N 5.488 126.008 120.400 0.199 0.000 2.413 203 K HA 0.700 5.017 4.320 -0.005 0.000 0.257 203 K C -1.808 174.831 176.600 0.066 0.000 0.946 203 K CA -0.387 56.006 56.287 0.176 0.000 0.823 203 K CB 1.536 34.165 32.500 0.215 0.000 1.109 203 K HN 0.657 nan 8.250 nan 0.000 0.427 204 L N 1.714 122.980 121.223 0.072 0.000 2.350 204 L HA 0.459 4.796 4.340 -0.005 0.000 0.260 204 L C 0.283 177.170 176.870 0.029 0.000 1.015 204 L CA -1.035 53.818 54.840 0.022 0.000 0.821 204 L CB 2.174 44.240 42.059 0.012 0.000 1.370 204 L HN 0.722 nan 8.230 nan 0.000 0.416 205 S N -0.863 114.846 115.700 0.015 0.000 2.687 205 S HA 0.323 4.790 4.470 -0.005 0.000 0.283 205 S C 0.805 175.420 174.600 0.025 0.000 1.170 205 S CA -0.484 57.725 58.200 0.015 0.000 1.008 205 S CB 1.699 64.906 63.200 0.012 0.000 1.026 205 S HN 0.559 nan 8.310 nan 0.000 0.541 206 S N 1.225 116.939 115.700 0.025 0.000 2.370 206 S HA -0.139 4.328 4.470 -0.005 0.000 0.226 206 S C 1.643 176.259 174.600 0.026 0.000 1.033 206 S CA 1.878 60.090 58.200 0.020 0.000 1.011 206 S CB -0.655 62.556 63.200 0.017 0.000 0.852 206 S HN 0.842 nan 8.310 nan 0.000 0.457 207 E N 1.557 121.778 120.200 0.035 0.000 2.077 207 E HA -0.122 4.225 4.350 -0.005 0.000 0.193 207 E C 2.031 178.684 176.600 0.088 0.000 0.989 207 E CA 1.151 57.583 56.400 0.053 0.000 0.800 207 E CB -0.287 29.438 29.700 0.042 0.000 0.746 207 E HN 0.598 nan 8.360 nan 0.000 0.452 208 E N 0.207 120.452 120.200 0.076 0.000 2.150 208 E HA -0.154 4.192 4.350 -0.005 0.000 0.193 208 E C 1.931 178.578 176.600 0.079 0.000 0.985 208 E CA 0.538 56.999 56.400 0.103 0.000 0.814 208 E CB -0.095 29.630 29.700 0.043 0.000 0.752 208 E HN 0.098 nan 8.360 nan 0.000 0.466 209 L N 1.692 122.934 121.223 0.031 0.000 2.046 209 L HA -0.170 4.167 4.340 -0.005 0.000 0.208 209 L C 1.565 178.436 176.870 0.001 0.000 1.077 209 L CA 1.878 56.713 54.840 -0.008 0.000 0.747 209 L CB -0.301 41.747 42.059 -0.019 0.000 0.896 209 L HN -0.021 nan 8.230 nan 0.000 0.432 210 D N -1.567 118.851 120.400 0.031 0.000 2.097 210 D HA -0.250 4.387 4.640 -0.005 0.000 0.197 210 D C 2.015 178.342 176.300 0.045 0.000 0.984 210 D CA 1.627 55.645 54.000 0.030 0.000 0.826 210 D CB -0.310 40.515 40.800 0.043 0.000 0.973 210 D HN 0.474 nan 8.370 nan 0.000 0.460 211 Y N 1.945 122.238 120.300 -0.013 0.000 2.114 211 Y HA -0.218 4.331 4.550 -0.001 0.000 0.282 211 Y C 2.226 178.105 175.900 -0.035 0.000 1.165 211 Y CA 1.432 59.525 58.100 -0.011 0.000 1.148 211 Y CB -0.605 37.857 38.460 0.003 0.000 0.972 211 Y HN -0.098 nan 8.280 nan 0.000 0.504 212 L N -0.159 120.931 121.223 -0.221 0.000 2.083 212 L HA -0.201 4.136 4.340 -0.005 0.000 0.209 212 L C 2.829 179.661 176.870 -0.064 0.000 1.083 212 L CA 1.100 55.779 54.840 -0.269 0.000 0.752 212 L CB -1.029 40.887 42.059 -0.239 0.000 0.899 212 L HN 0.384 nan 8.230 nan 0.000 0.433 213 A N 0.236 123.027 122.820 -0.049 0.000 1.902 213 A HA -0.213 4.104 4.320 -0.005 0.000 0.217 213 A C 2.068 179.621 177.584 -0.052 0.000 1.181 213 A CA 1.816 53.839 52.037 -0.024 0.000 0.623 213 A CB -0.538 18.445 19.000 -0.029 0.000 0.818 213 A HN 0.446 nan 8.150 nan 0.000 0.443 214 N N 0.031 118.674 118.700 -0.096 0.000 2.120 214 N HA -0.137 4.600 4.740 -0.005 0.000 0.188 214 N C 1.931 177.368 175.510 -0.122 0.000 1.024 214 N CA 2.140 55.131 53.050 -0.098 0.000 0.852 214 N CB -0.815 37.618 38.487 -0.089 0.000 1.003 214 N HN 0.711 nan 8.380 nan 0.000 0.424 215 T N -1.119 113.313 114.554 -0.203 0.000 2.977 215 T HA 0.002 4.349 4.350 -0.005 0.000 0.271 215 T C 1.747 176.421 174.700 -0.044 0.000 1.105 215 T CA 0.703 62.726 62.100 -0.129 0.000 1.116 215 T CB -0.202 68.599 68.868 -0.111 0.000 0.878 215 T HN 0.146 nan 8.240 nan 0.000 0.509 216 L N -0.150 121.049 121.223 -0.040 0.000 2.664 216 L HA 0.530 4.867 4.340 -0.005 0.000 0.233 216 L C 1.630 178.458 176.870 -0.070 0.000 1.113 216 L CA 0.093 54.887 54.840 -0.077 0.000 0.896 216 L CB -0.286 41.725 42.059 -0.079 0.000 1.163 216 L HN 0.367 nan 8.230 nan 0.000 0.497 217 A N 0.663 123.449 122.820 -0.056 0.000 2.791 217 A HA -0.043 4.274 4.320 -0.005 0.000 0.292 217 A C 0.569 178.126 177.584 -0.044 0.000 1.487 217 A CA 0.934 52.944 52.037 -0.046 0.000 0.760 217 A CB -1.820 17.153 19.000 -0.044 0.000 1.031 217 A HN 0.552 nan 8.150 nan 0.000 0.503 218 A N -0.915 121.878 122.820 -0.044 0.000 3.502 218 A HA 0.835 5.152 4.320 -0.005 0.000 0.264 218 A C -0.316 177.246 177.584 -0.037 0.000 1.099 218 A CA 0.297 52.309 52.037 -0.043 0.000 0.690 218 A CB 0.297 19.265 19.000 -0.053 0.000 1.449 218 A HN 1.186 nan 8.150 nan 0.000 0.700 219 D N -1.806 118.569 120.400 -0.041 0.000 2.592 219 D HA 0.629 5.266 4.640 -0.005 0.000 0.259 219 D C 0.859 177.128 176.300 -0.053 0.000 1.144 219 D CA 0.089 54.065 54.000 -0.041 0.000 1.080 219 D CB 0.803 41.579 40.800 -0.039 0.000 1.225 219 D HN 0.611 nan 8.370 nan 0.000 0.619 220 A N -0.160 122.620 122.820 -0.065 0.000 1.940 220 A HA -0.254 4.063 4.320 -0.005 0.000 0.219 220 A C 1.920 179.420 177.584 -0.139 0.000 1.176 220 A CA 2.192 54.169 52.037 -0.099 0.000 0.631 220 A CB -1.311 17.622 19.000 -0.111 0.000 0.814 220 A HN 0.673 nan 8.150 nan 0.000 0.446 221 N N 0.234 118.865 118.700 -0.116 0.000 2.120 221 N HA -0.081 4.656 4.740 -0.005 0.000 0.188 221 N C 1.708 177.148 175.510 -0.115 0.000 1.024 221 N CA 1.895 54.872 53.050 -0.121 0.000 0.852 221 N CB -0.366 38.081 38.487 -0.067 0.000 1.003 221 N HN 0.348 nan 8.380 nan 0.000 0.424 222 A N -0.061 122.707 122.820 -0.087 0.000 1.902 222 A HA -0.081 4.235 4.320 -0.005 0.000 0.217 222 A C 2.392 179.922 177.584 -0.090 0.000 1.181 222 A CA 1.649 53.635 52.037 -0.084 0.000 0.623 222 A CB -0.901 18.055 19.000 -0.073 0.000 0.818 222 A HN 0.193 nan 8.150 nan 0.000 0.443 223 V N 0.247 120.130 119.914 -0.052 0.000 2.295 223 V HA -0.275 3.842 4.120 -0.005 0.000 0.246 223 V C 2.423 178.456 176.094 -0.103 0.000 1.049 223 V CA 2.061 64.393 62.300 0.053 0.000 1.024 223 V CB -0.699 31.153 31.823 0.048 0.000 0.648 223 V HN 0.581 nan 8.190 nan 0.000 0.447 224 I N -0.319 120.083 120.570 -0.280 0.000 2.226 224 I HA -0.252 3.914 4.170 -0.005 0.000 0.245 224 I C 2.720 178.403 176.117 -0.725 0.000 1.100 224 I CA 1.256 62.207 61.300 -0.582 0.000 1.374 224 I CB -0.435 37.219 38.000 -0.576 0.000 1.057 224 I HN 0.332 nan 8.210 nan 0.000 0.413 225 Q N 0.196 119.791 119.800 -0.343 0.000 2.124 225 Q HA -0.259 4.078 4.340 -0.005 0.000 0.202 225 Q C 2.081 178.011 176.000 -0.117 0.000 0.977 225 Q CA 1.489 57.198 55.803 -0.157 0.000 0.850 225 Q CB -0.407 28.308 28.738 -0.038 0.000 0.901 225 Q HN 0.500 nan 8.270 nan 0.000 0.429 226 Q N 0.660 120.373 119.800 -0.146 0.000 2.084 226 Q HA -0.073 4.264 4.340 -0.005 0.000 0.202 226 Q C 2.073 178.064 176.000 -0.016 0.000 0.978 226 Q CA 1.127 56.858 55.803 -0.120 0.000 0.844 226 Q CB -0.244 28.340 28.738 -0.257 0.000 0.898 226 Q HN 0.364 nan 8.270 nan 0.000 0.426 227 L N -1.157 120.025 121.223 -0.069 0.000 2.079 227 L HA -0.177 4.160 4.340 -0.005 0.000 0.210 227 L C 2.037 179.006 176.870 0.166 0.000 1.081 227 L CA 1.338 56.160 54.840 -0.030 0.000 0.752 227 L CB -0.581 41.288 42.059 -0.317 0.000 0.896 227 L HN 0.440 nan 8.230 nan 0.000 0.433 228 W N -0.400 120.958 121.300 0.097 0.000 2.611 228 W HA -0.117 4.533 4.660 -0.016 0.000 0.251 228 W C 2.419 178.971 176.519 0.055 0.000 1.265 228 W CA -0.571 56.822 57.345 0.080 0.000 1.295 228 W CB 0.019 29.519 29.460 0.067 0.000 1.129 228 W HN 0.206 nan 8.180 nan 0.000 0.630 229 Q N -0.004 119.942 119.800 0.244 0.000 2.378 229 Q HA 0.043 4.380 4.340 -0.005 0.000 0.205 229 Q C 1.466 177.537 176.000 0.119 0.000 0.954 229 Q CA 1.109 56.992 55.803 0.133 0.000 0.901 229 Q CB -0.409 28.358 28.738 0.049 0.000 0.981 229 Q HN 0.329 nan 8.270 nan 0.000 0.483 230 G N -0.103 108.792 108.800 0.160 0.000 2.945 230 G HA2 0.155 4.112 3.960 -0.005 0.000 0.156 230 G HA3 0.155 4.112 3.960 -0.005 0.000 0.156 230 G C 0.848 175.840 174.900 0.154 0.000 1.375 230 G CA -0.384 44.795 45.100 0.132 0.000 1.039 230 G HN -0.006 nan 8.290 nan 0.000 0.586 231 R N 0.095 120.683 120.500 0.148 0.000 2.210 231 R HA 0.214 4.551 4.340 -0.005 0.000 0.203 231 R C 1.387 177.814 176.300 0.212 0.000 1.010 231 R CA 0.452 56.638 56.100 0.142 0.000 1.008 231 R CB -0.679 29.684 30.300 0.106 0.000 0.923 231 R HN 0.442 nan 8.270 nan 0.000 0.469 232 A N 2.070 125.072 122.820 0.304 0.000 2.591 232 A HA -0.085 4.232 4.320 -0.005 0.000 0.244 232 A C 0.827 178.706 177.584 0.492 0.000 1.031 232 A CA 0.585 52.887 52.037 0.442 0.000 0.767 232 A CB 0.303 19.610 19.000 0.511 0.000 0.942 232 A HN 0.180 nan 8.150 nan 0.000 0.514 233 Q N 0.223 120.249 119.800 0.377 0.000 2.245 233 Q HA 0.258 4.595 4.340 -0.005 0.000 0.250 233 Q C -0.682 175.485 176.000 0.279 0.000 0.830 233 Q CA 0.225 56.129 55.803 0.169 0.000 0.950 233 Q CB 0.878 29.663 28.738 0.078 0.000 1.124 233 Q HN 0.703 nan 8.270 nan 0.000 0.502 234 L N 0.865 122.383 121.223 0.491 0.000 2.464 234 L HA 0.558 4.895 4.340 -0.005 0.000 0.266 234 L C -1.987 175.253 176.870 0.616 0.000 0.965 234 L CA -0.885 54.298 54.840 0.571 0.000 0.833 234 L CB 1.967 44.324 42.059 0.497 0.000 1.296 234 L HN -0.061 nan 8.230 nan 0.000 0.405 235 L N 5.587 127.218 121.223 0.680 0.000 2.381 235 L HA 0.723 5.060 4.340 -0.005 0.000 0.274 235 L C -1.828 175.381 176.870 0.566 0.000 0.988 235 L CA -0.249 54.913 54.840 0.535 0.000 0.824 235 L CB 1.745 44.044 42.059 0.400 0.000 1.263 235 L HN 0.604 nan 8.230 nan 0.000 0.410 236 L N 5.970 127.461 121.223 0.447 0.000 2.333 236 L HA 0.688 5.025 4.340 -0.005 0.000 0.280 236 L C -0.916 176.132 176.870 0.297 0.000 1.004 236 L CA -0.946 54.143 54.840 0.414 0.000 0.820 236 L CB 1.934 44.249 42.059 0.427 0.000 1.247 236 L HN 0.308 nan 8.230 nan 0.000 0.416 237 V N 1.596 121.687 119.914 0.296 0.000 2.409 237 V HA 0.507 4.623 4.120 -0.005 0.000 0.291 237 V C 0.426 176.602 176.094 0.137 0.000 1.020 237 V CA -0.436 61.986 62.300 0.204 0.000 0.848 237 V CB 1.751 33.722 31.823 0.246 0.000 0.990 237 V HN 0.926 nan 8.190 nan 0.000 0.430 238 T N 1.036 115.611 114.554 0.036 0.000 2.889 238 T HA 0.915 5.262 4.350 -0.005 0.000 0.278 238 T C -1.000 173.703 174.700 0.006 0.000 0.995 238 T CA -0.572 61.508 62.100 -0.033 0.000 0.966 238 T CB 2.200 70.963 68.868 -0.176 0.000 1.237 238 T HN 0.778 nan 8.240 nan 0.000 0.591 239 D N -1.811 118.581 120.400 -0.013 0.000 2.807 239 D HA 0.459 5.096 4.640 -0.005 0.000 0.279 239 D C 0.577 176.875 176.300 -0.004 0.000 1.247 239 D CA -0.297 53.708 54.000 0.008 0.000 0.749 239 D CB 0.786 41.609 40.800 0.038 0.000 1.264 239 D HN 0.803 nan 8.370 nan 0.000 0.421 240 A N 0.802 123.626 122.820 0.008 0.000 3.202 240 A HA 0.214 4.531 4.320 -0.005 0.000 0.178 240 A C 1.930 179.521 177.584 0.011 0.000 0.773 240 A CA 2.821 54.864 52.037 0.010 0.000 1.176 240 A CB -1.432 17.579 19.000 0.019 0.000 0.777 240 A HN 1.282 nan 8.150 nan 0.000 0.527 241 A N -0.940 121.892 122.820 0.019 0.000 2.206 241 A HA 0.422 4.739 4.320 -0.005 0.000 0.211 241 A C 1.396 178.989 177.584 0.015 0.000 1.158 241 A CA 0.995 53.045 52.037 0.022 0.000 0.761 241 A CB -1.366 17.649 19.000 0.024 0.000 0.801 241 A HN 1.335 nan 8.150 nan 0.000 0.473 242 G N 0.969 109.781 108.800 0.020 0.000 2.544 242 G HA2 0.411 4.368 3.960 -0.005 0.000 0.242 242 G HA3 0.411 4.368 3.960 -0.005 0.000 0.242 242 G C -2.317 172.590 174.900 0.012 0.000 1.247 242 G CA -0.916 44.201 45.100 0.028 0.000 0.840 242 G HN 0.233 nan 8.290 nan 0.000 0.578 243 P HA 0.115 nan 4.420 nan 0.000 0.268 243 P C 0.374 177.619 177.300 -0.092 0.000 1.205 243 P CA -0.054 62.996 63.100 -0.083 0.000 0.771 243 P CB 1.049 32.649 31.700 -0.166 0.000 0.858 244 V N 1.513 121.396 119.914 -0.051 0.000 2.649 244 V HA 0.327 4.444 4.120 -0.005 0.000 0.292 244 V C -0.023 176.056 176.094 -0.024 0.000 1.055 244 V CA -0.335 61.977 62.300 0.020 0.000 1.023 244 V CB -0.274 31.552 31.823 0.005 0.000 0.992 244 V HN 0.446 nan 8.190 nan 0.000 0.480 245 H N 4.471 123.568 119.070 0.044 0.000 2.463 245 H HA 0.685 5.239 4.556 -0.004 0.000 0.332 245 H C -0.289 175.013 175.328 -0.044 0.000 1.127 245 H CA -0.217 55.769 56.048 -0.104 0.000 1.238 245 H CB 1.371 31.035 29.762 -0.163 0.000 1.478 245 H HN 0.959 nan 8.280 nan 0.000 0.499 246 W N 2.733 123.914 121.300 -0.200 0.000 2.844 246 W HA 0.599 5.259 4.660 0.001 0.000 0.340 246 W C -2.082 174.255 176.519 -0.305 0.000 1.093 246 W CA -1.151 56.158 57.345 -0.061 0.000 1.212 246 W CB 0.570 30.087 29.460 0.095 0.000 1.422 246 W HN 0.524 nan 8.180 nan 0.000 0.515 247 Y N 1.401 122.019 120.300 0.531 0.000 2.504 247 Y HA 0.500 5.050 4.550 0.000 0.000 0.344 247 Y C 0.573 176.884 175.900 0.684 0.000 1.023 247 Y CA -0.735 57.636 58.100 0.451 0.000 1.020 247 Y CB 2.576 41.283 38.460 0.411 0.000 1.282 247 Y HN 0.527 nan 8.280 nan 0.000 0.454 248 T N -2.448 112.498 114.554 0.654 0.000 2.773 248 T HA 0.480 4.827 4.350 -0.005 0.000 0.278 248 T C 0.558 175.170 174.700 -0.146 0.000 1.011 248 T CA -1.130 61.137 62.100 0.278 0.000 1.014 248 T CB 1.744 70.784 68.868 0.287 0.000 1.293 248 T HN 0.655 nan 8.240 nan 0.000 0.554 249 R N 0.013 120.155 120.500 -0.595 0.000 2.280 249 R HA 0.065 4.402 4.340 -0.005 0.000 0.207 249 R C 1.799 177.958 176.300 -0.236 0.000 1.043 249 R CA 1.410 57.059 56.100 -0.752 0.000 1.006 249 R CB -0.338 29.524 30.300 -0.729 0.000 0.885 249 R HN 0.887 nan 8.270 nan 0.000 0.467 250 T N -3.981 110.535 114.554 -0.063 0.000 2.985 250 T HA 0.526 4.872 4.350 -0.005 0.000 0.254 250 T C 0.404 175.145 174.700 0.069 0.000 1.021 250 T CA 0.168 62.268 62.100 -0.001 0.000 0.957 250 T CB 0.858 69.713 68.868 -0.023 0.000 1.047 250 T HN 0.161 nan 8.240 nan 0.000 0.511 251 A N -0.486 122.416 122.820 0.137 0.000 2.467 251 A HA 0.855 5.172 4.320 -0.005 0.000 0.301 251 A C -0.655 176.931 177.584 0.003 0.000 1.126 251 A CA -0.440 51.661 52.037 0.107 0.000 0.632 251 A CB 0.735 19.834 19.000 0.165 0.000 1.331 251 A HN 0.908 nan 8.150 nan 0.000 0.482 252 G N -1.927 106.657 108.800 -0.361 0.000 2.692 252 G HA2 0.872 4.829 3.960 -0.005 0.000 0.291 252 G HA3 0.872 4.829 3.960 -0.005 0.000 0.291 252 G C -0.394 173.688 174.900 -1.363 0.000 1.423 252 G CA 0.253 44.778 45.100 -0.959 0.000 0.843 252 G HN 2.102 nan 8.290 nan 0.000 0.486 253 G N -0.780 106.825 108.800 -1.992 0.000 2.554 253 G HA2 0.719 4.676 3.960 -0.005 0.000 0.306 253 G HA3 0.719 4.676 3.960 -0.005 0.000 0.306 253 G C -1.580 172.792 174.900 -0.880 0.000 1.320 253 G CA -0.296 44.126 45.100 -1.130 0.000 0.800 253 G HN 0.997 nan 8.290 nan 0.000 0.481 254 E N -1.032 119.004 120.200 -0.274 0.000 2.331 254 E HA 0.594 4.941 4.350 -0.005 0.000 0.275 254 E C -1.715 174.894 176.600 0.016 0.000 0.895 254 E CA -0.896 55.365 56.400 -0.231 0.000 0.753 254 E CB 2.515 31.894 29.700 -0.535 0.000 1.216 254 E HN 0.370 nan 8.360 nan 0.000 0.434 255 V N 2.929 122.881 119.914 0.063 0.000 2.417 255 V HA 0.403 4.520 4.120 -0.005 0.000 0.291 255 V C -2.032 174.054 176.094 -0.014 0.000 1.024 255 V CA -1.800 60.544 62.300 0.073 0.000 0.861 255 V CB 1.479 33.394 31.823 0.154 0.000 0.985 255 V HN 0.671 nan 8.190 nan 0.000 0.436 256 P HA 0.196 nan 4.420 nan 0.000 0.272 256 P C -0.065 177.136 177.300 -0.165 0.000 1.223 256 P CA 0.085 63.120 63.100 -0.107 0.000 0.784 256 P CB 0.875 32.502 31.700 -0.122 0.000 0.923 257 T N -0.647 113.823 114.554 -0.141 0.000 2.880 257 T HA 0.538 4.885 4.350 -0.005 0.000 0.279 257 T C 0.127 174.651 174.700 -0.292 0.000 0.990 257 T CA -0.429 61.592 62.100 -0.132 0.000 0.938 257 T CB 0.226 69.104 68.868 0.018 0.000 1.206 257 T HN 0.129 nan 8.240 nan 0.000 0.573 258 F N 0.716 120.683 119.950 0.029 0.000 2.403 258 F HA 0.509 5.033 4.527 -0.005 0.000 0.326 258 F C 1.074 176.881 175.800 0.011 0.000 1.081 258 F CA -1.205 56.804 58.000 0.015 0.000 1.041 258 F CB 1.245 40.247 39.000 0.003 0.000 1.234 258 F HN 0.588 nan 8.300 nan 0.000 0.503 259 R N 1.388 121.999 120.500 0.184 0.000 2.198 259 R HA 0.691 5.027 4.340 -0.005 0.000 0.339 259 R C -1.570 174.789 176.300 0.099 0.000 1.020 259 R CA -0.563 55.600 56.100 0.104 0.000 0.864 259 R CB 0.640 30.980 30.300 0.066 0.000 1.105 259 R HN 0.491 nan 8.270 nan 0.000 0.463 260 V N -0.218 119.742 119.914 0.076 0.000 3.130 260 V HA 0.461 4.578 4.120 -0.005 0.000 0.310 260 V C -0.914 175.200 176.094 0.033 0.000 1.158 260 V CA -1.308 61.021 62.300 0.049 0.000 1.029 260 V CB 1.992 33.840 31.823 0.041 0.000 1.057 260 V HN 0.754 nan 8.190 nan 0.000 0.436 261 Q N 1.372 121.184 119.800 0.020 0.000 2.349 261 Q HA 0.551 4.888 4.340 -0.005 0.000 0.254 261 Q C -0.779 175.228 176.000 0.012 0.000 0.980 261 Q CA -0.227 55.584 55.803 0.014 0.000 0.924 261 Q CB 1.204 29.947 28.738 0.008 0.000 1.209 261 Q HN 0.779 nan 8.270 nan 0.000 0.445 262 V N 5.142 125.064 119.914 0.014 0.000 2.655 262 V HA 0.003 4.120 4.120 -0.005 0.000 0.300 262 V C 0.650 176.749 176.094 0.007 0.000 1.044 262 V CA 0.208 62.516 62.300 0.013 0.000 1.095 262 V CB 1.257 33.089 31.823 0.017 0.000 0.952 262 V HN 0.915 nan 8.190 nan 0.000 0.485 263 Q N 1.884 121.687 119.800 0.005 0.000 2.404 263 Q HA 0.248 4.585 4.340 -0.005 0.000 0.262 263 Q C -0.169 175.832 176.000 0.002 0.000 0.846 263 Q CA 0.204 56.008 55.803 0.001 0.000 0.978 263 Q CB 1.187 29.924 28.738 -0.003 0.000 1.156 263 Q HN 0.892 nan 8.270 nan 0.000 0.548 264 D N -0.273 120.132 120.400 0.008 0.000 2.369 264 D HA 0.051 4.688 4.640 -0.005 0.000 0.212 264 D C -0.104 176.209 176.300 0.022 0.000 1.326 264 D CA 0.059 54.067 54.000 0.013 0.000 0.933 264 D CB 0.903 41.710 40.800 0.010 0.000 1.516 264 D HN -0.054 nan 8.370 nan 0.000 0.557 265 S N 2.653 118.370 115.700 0.029 0.000 2.650 265 S HA 0.030 4.497 4.470 -0.005 0.000 0.219 265 S C 0.855 175.484 174.600 0.049 0.000 0.960 265 S CA -0.520 57.702 58.200 0.037 0.000 0.925 265 S CB -0.421 62.802 63.200 0.037 0.000 0.775 265 S HN 0.429 nan 8.310 nan 0.000 0.525 266 N N 2.365 121.097 118.700 0.052 0.000 2.412 266 N HA 0.253 4.990 4.740 -0.005 0.000 0.258 266 N C 0.789 176.341 175.510 0.070 0.000 1.236 266 N CA 1.063 54.154 53.050 0.069 0.000 0.882 266 N CB 0.081 38.608 38.487 0.065 0.000 1.066 266 N HN 0.536 nan 8.380 nan 0.000 0.465 267 A N 1.733 124.602 122.820 0.082 0.000 2.847 267 A HA -0.224 4.093 4.320 -0.005 0.000 0.263 267 A C 1.659 179.283 177.584 0.068 0.000 1.391 267 A CA 1.538 53.623 52.037 0.081 0.000 0.866 267 A CB -2.299 16.757 19.000 0.093 0.000 1.057 267 A HN 1.047 nan 8.150 nan 0.000 0.673 268 A N -0.580 122.278 122.820 0.063 0.000 1.877 268 A HA 0.231 4.548 4.320 -0.005 0.000 0.216 268 A C 2.640 180.277 177.584 0.089 0.000 1.186 268 A CA 2.081 54.156 52.037 0.064 0.000 0.620 268 A CB -1.240 17.791 19.000 0.051 0.000 0.822 268 A HN 1.918 nan 8.150 nan 0.000 0.443 269 G N -0.262 108.583 108.800 0.075 0.000 2.422 269 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.218 269 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.218 269 G C 1.117 176.104 174.900 0.144 0.000 1.146 269 G CA 1.196 46.350 45.100 0.091 0.000 0.769 269 G HN 0.479 nan 8.290 nan 0.000 0.547 270 D N 1.065 121.525 120.400 0.101 0.000 2.144 270 D HA -0.022 4.615 4.640 -0.005 0.000 0.200 270 D C 2.794 179.119 176.300 0.041 0.000 0.978 270 D CA 1.098 55.142 54.000 0.073 0.000 0.833 270 D CB -0.320 40.521 40.800 0.068 0.000 0.961 270 D HN 0.324 nan 8.370 nan 0.000 0.470 271 A N 0.673 123.524 122.820 0.052 0.000 1.898 271 A HA -0.160 4.157 4.320 -0.005 0.000 0.216 271 A C 2.085 179.684 177.584 0.026 0.000 1.181 271 A CA 0.879 52.921 52.037 0.009 0.000 0.620 271 A CB -0.990 18.015 19.000 0.008 0.000 0.819 271 A HN 0.226 nan 8.150 nan 0.000 0.442 272 F N 0.837 120.764 119.950 -0.039 0.000 2.069 272 F HA -0.197 4.327 4.527 -0.005 0.000 0.298 272 F C 2.253 178.027 175.800 -0.042 0.000 1.113 272 F CA 2.200 60.186 58.000 -0.023 0.000 1.214 272 F CB -0.356 38.653 39.000 0.014 0.000 0.978 272 F HN 0.032 nan 8.300 nan 0.000 0.474 273 V N 0.582 120.578 119.914 0.136 0.000 2.332 273 V HA -0.274 3.843 4.120 -0.005 0.000 0.248 273 V C 2.742 178.718 176.094 -0.196 0.000 1.055 273 V CA 1.925 64.201 62.300 -0.040 0.000 1.038 273 V CB -1.716 30.079 31.823 -0.048 0.000 0.651 273 V HN 0.591 nan 8.190 nan 0.000 0.450 274 G N -0.098 108.612 108.800 -0.149 0.000 2.459 274 G HA2 -0.076 3.881 3.960 -0.005 0.000 0.217 274 G HA3 -0.076 3.881 3.960 -0.005 0.000 0.217 274 G C 0.976 175.814 174.900 -0.104 0.000 1.183 274 G CA 0.802 45.817 45.100 -0.141 0.000 0.776 274 G HN 0.684 nan 8.290 nan 0.000 0.552 278 Y N 2.087 122.221 120.300 -0.278 0.000 2.128 278 Y HA -0.255 4.292 4.550 -0.006 0.000 0.284 278 Y C 2.313 178.033 175.900 -0.301 0.000 1.154 278 Y CA 2.781 60.753 58.100 -0.213 0.000 1.149 278 Y CB -0.413 37.974 38.460 -0.121 0.000 0.976 278 Y HN 0.061 nan 8.280 nan 0.000 0.505 279 T N 1.111 115.365 114.554 -0.501 0.000 2.821 279 T HA -0.137 4.210 4.350 -0.005 0.000 0.267 279 T C 1.586 175.914 174.700 -0.621 0.000 1.046 279 T CA 1.324 63.025 62.100 -0.665 0.000 1.139 279 T CB -0.518 68.021 68.868 -0.547 0.000 0.871 279 T HN 0.234 nan 8.240 nan 0.000 0.454 280 F N 1.981 121.449 119.950 -0.804 0.000 2.095 280 F HA 0.004 4.527 4.527 -0.006 0.000 0.298 280 F C 2.769 177.994 175.800 -0.957 0.000 1.104 280 F CA 0.375 57.609 58.000 -1.277 0.000 1.232 280 F CB -1.517 37.001 39.000 -0.803 0.000 0.987 280 F HN 0.171 nan 8.300 nan 0.000 0.475 281 A N -0.558 122.052 122.820 -0.349 0.000 1.972 281 A HA -0.174 4.143 4.320 -0.005 0.000 0.219 281 A C 2.178 179.575 177.584 -0.311 0.000 1.169 281 A CA 1.247 53.133 52.037 -0.252 0.000 0.635 281 A CB -0.513 18.372 19.000 -0.191 0.000 0.810 281 A HN 0.330 nan 8.150 nan 0.000 0.446 282 Q N -0.399 119.110 119.800 -0.486 0.000 2.083 282 Q HA -0.131 4.206 4.340 -0.005 0.000 0.198 282 Q C 2.059 177.885 176.000 -0.290 0.000 0.969 282 Q CA 1.642 57.187 55.803 -0.430 0.000 0.838 282 Q CB -0.280 28.081 28.738 -0.628 0.000 0.900 282 Q HN 0.853 nan 8.270 nan 0.000 0.436 283 Q N -0.843 118.751 119.800 -0.344 0.000 2.250 283 Q HA 0.058 4.395 4.340 -0.005 0.000 0.200 283 Q C -0.205 175.825 176.000 0.051 0.000 0.941 283 Q CA 0.062 55.756 55.803 -0.182 0.000 0.872 283 Q CB 0.357 28.968 28.738 -0.212 0.000 0.965 283 Q HN 0.133 nan 8.270 nan 0.000 0.480 284 F N 1.783 121.653 119.950 -0.133 0.000 2.410 284 F HA 0.108 4.632 4.527 -0.006 0.000 0.348 284 F C 1.033 176.777 175.800 -0.094 0.000 1.106 284 F CA -1.353 56.571 58.000 -0.127 0.000 1.163 284 F CB 0.637 39.531 39.000 -0.176 0.000 1.129 284 F HN -0.090 nan 8.300 nan 0.000 0.516 285 D N 0.801 121.265 120.400 0.107 0.000 2.194 285 D HA -0.036 4.601 4.640 -0.005 0.000 0.204 285 D C 0.289 176.606 176.300 0.027 0.000 0.964 285 D CA 1.380 55.403 54.000 0.038 0.000 0.846 285 D CB 0.090 40.895 40.800 0.009 0.000 0.962 285 D HN 0.656 nan 8.370 nan 0.000 0.490 286 D N -2.346 118.062 120.400 0.015 0.000 2.768 286 D HA 0.408 5.045 4.640 -0.005 0.000 0.327 286 D C 0.555 176.829 176.300 -0.045 0.000 1.302 286 D CA -0.436 53.561 54.000 -0.005 0.000 0.897 286 D CB 0.528 41.312 40.800 -0.026 0.000 1.420 286 D HN -0.145 nan 8.370 nan 0.000 0.494 287 A N 0.022 122.818 122.820 -0.041 0.000 1.940 287 A HA 0.129 4.446 4.320 -0.005 0.000 0.219 287 A C 2.133 179.613 177.584 -0.174 0.000 1.176 287 A CA 2.639 54.632 52.037 -0.073 0.000 0.631 287 A CB -1.395 17.588 19.000 -0.028 0.000 0.814 287 A HN 0.816 nan 8.150 nan 0.000 0.446 288 A N -0.170 122.559 122.820 -0.152 0.000 2.024 288 A HA 0.141 4.458 4.320 -0.005 0.000 0.220 288 A C 2.379 179.792 177.584 -0.286 0.000 1.164 288 A CA 1.864 53.795 52.037 -0.178 0.000 0.643 288 A CB -0.860 18.067 19.000 -0.120 0.000 0.806 288 A HN 1.127 nan 8.150 nan 0.000 0.451 289 A N -0.512 122.082 122.820 -0.376 0.000 2.070 289 A HA -0.029 4.288 4.320 -0.005 0.000 0.220 289 A C 2.019 179.037 177.584 -0.942 0.000 1.159 289 A CA 1.557 53.254 52.037 -0.568 0.000 0.656 289 A CB -0.520 18.149 19.000 -0.552 0.000 0.800 289 A HN 0.722 nan 8.150 nan 0.000 0.453 290 L N -0.233 120.403 121.223 -0.979 0.000 2.083 290 L HA -0.145 4.192 4.340 -0.005 0.000 0.209 290 L C 2.036 178.656 176.870 -0.415 0.000 1.083 290 L CA 1.602 55.928 54.840 -0.856 0.000 0.752 290 L CB -0.315 41.441 42.059 -0.505 0.000 0.899 290 L HN 0.333 nan 8.230 nan 0.000 0.433 291 I N -0.088 120.255 120.570 -0.378 0.000 2.179 291 I HA -0.266 3.901 4.170 -0.005 0.000 0.242 291 I C 2.160 177.943 176.117 -0.557 0.000 1.088 291 I CA 1.400 62.449 61.300 -0.417 0.000 1.357 291 I CB -1.503 36.294 38.000 -0.338 0.000 1.051 291 I HN 0.351 nan 8.210 nan 0.000 0.409 292 D N 0.395 120.576 120.400 -0.366 0.000 2.144 292 D HA -0.229 4.408 4.640 -0.005 0.000 0.199 292 D C 2.107 178.320 176.300 -0.145 0.000 0.984 292 D CA 1.084 54.950 54.000 -0.223 0.000 0.834 292 D CB -0.436 40.286 40.800 -0.130 0.000 0.955 292 D HN 0.284 nan 8.370 nan 0.000 0.465 293 F N 1.764 121.526 119.950 -0.314 0.000 2.095 293 F HA -0.236 4.287 4.527 -0.005 0.000 0.298 293 F C 2.287 178.007 175.800 -0.133 0.000 1.104 293 F CA 1.203 59.094 58.000 -0.181 0.000 1.232 293 F CB -0.369 38.511 39.000 -0.201 0.000 0.987 293 F HN -0.044 nan 8.300 nan 0.000 0.475 294 C N -0.247 118.984 119.300 -0.114 0.000 2.422 294 C HA -0.145 4.312 4.460 -0.005 0.000 0.286 294 C C 2.203 177.175 174.990 -0.029 0.000 1.412 294 C CA 1.092 60.042 59.018 -0.113 0.000 1.786 294 C CB -2.262 25.465 27.740 -0.023 0.000 1.835 294 C HN 0.512 nan 8.230 nan 0.000 0.533 295 H N -1.187 117.811 119.070 -0.120 0.000 2.551 295 H HA 0.070 4.622 4.556 -0.006 0.000 0.271 295 H C -0.091 175.170 175.328 -0.111 0.000 0.984 295 H CA 0.069 56.066 56.048 -0.086 0.000 1.164 295 H CB 0.202 29.924 29.762 -0.066 0.000 1.437 295 H HN 0.288 nan 8.280 nan 0.000 0.550 296 D N 0.234 120.573 120.400 -0.101 0.000 2.412 296 D HA 0.134 4.771 4.640 -0.005 0.000 0.276 296 D C -2.003 174.124 176.300 -0.289 0.000 1.196 296 D CA -2.574 51.336 54.000 -0.149 0.000 0.905 296 D CB 1.177 41.902 40.800 -0.125 0.000 1.081 296 D HN -0.041 nan 8.370 nan 0.000 0.502 297 P HA -0.185 nan 4.420 nan 0.000 0.217 297 P C 1.155 178.315 177.300 -0.234 0.000 1.151 297 P CA 0.997 63.945 63.100 -0.254 0.000 0.849 297 P CB 0.393 32.129 31.700 0.060 0.000 0.787 298 E N -0.666 119.456 120.200 -0.129 0.000 2.085 298 E HA -0.162 4.185 4.350 -0.005 0.000 0.194 298 E C 1.795 178.330 176.600 -0.107 0.000 0.994 298 E CA 1.602 57.955 56.400 -0.079 0.000 0.801 298 E CB -0.340 29.338 29.700 -0.036 0.000 0.743 298 E HN 0.105 nan 8.360 nan 0.000 0.453 299 S N 0.304 115.905 115.700 -0.164 0.000 2.371 299 S HA -0.081 4.386 4.470 -0.005 0.000 0.224 299 S C 1.950 176.431 174.600 -0.199 0.000 1.029 299 S CA 0.977 59.111 58.200 -0.109 0.000 0.978 299 S CB -0.203 62.952 63.200 -0.074 0.000 0.833 299 S HN 0.290 nan 8.310 nan 0.000 0.466 300 I N 1.277 121.468 120.570 -0.631 0.000 2.163 300 I HA -0.177 3.990 4.170 -0.005 0.000 0.243 300 I C 2.181 178.104 176.117 -0.322 0.000 1.085 300 I CA 1.057 61.953 61.300 -0.674 0.000 1.347 300 I CB -0.547 36.748 38.000 -1.176 0.000 1.044 300 I HN 0.148 nan 8.210 nan 0.000 0.408 301 V N -0.032 119.701 119.914 -0.303 0.000 2.343 301 V HA -0.291 3.826 4.120 -0.005 0.000 0.247 301 V C 2.613 178.713 176.094 0.009 0.000 1.051 301 V CA 2.196 64.433 62.300 -0.104 0.000 1.036 301 V CB -0.556 31.252 31.823 -0.026 0.000 0.654 301 V HN 0.491 nan 8.190 nan 0.000 0.451 302 S N -0.516 115.196 115.700 0.021 0.000 2.368 302 S HA -0.217 4.250 4.470 -0.005 0.000 0.225 302 S C 2.082 176.759 174.600 0.129 0.000 1.030 302 S CA 2.377 60.625 58.200 0.080 0.000 0.999 302 S CB -0.356 62.885 63.200 0.068 0.000 0.844 302 S HN 0.660 nan 8.310 nan 0.000 0.459 303 T N 2.634 117.281 114.554 0.156 0.000 2.812 303 T HA 0.123 4.470 4.350 -0.005 0.000 0.264 303 T C 1.709 176.489 174.700 0.133 0.000 1.042 303 T CA 1.278 63.476 62.100 0.163 0.000 1.140 303 T CB -0.315 68.741 68.868 0.314 0.000 0.870 303 T HN 0.331 nan 8.240 nan 0.000 0.445 304 L N 0.661 121.962 121.223 0.130 0.000 2.201 304 L HA 0.009 4.345 4.340 -0.005 0.000 0.212 304 L C 2.776 179.747 176.870 0.168 0.000 1.105 304 L CA 0.972 55.884 54.840 0.120 0.000 0.775 304 L CB -0.503 41.668 42.059 0.186 0.000 0.913 304 L HN 0.179 nan 8.230 nan 0.000 0.440 305 R N 0.353 120.964 120.500 0.185 0.000 2.073 305 R HA -0.231 4.105 4.340 -0.005 0.000 0.234 305 R C 2.413 178.915 176.300 0.336 0.000 1.134 305 R CA 1.757 58.004 56.100 0.244 0.000 0.952 305 R CB -0.426 30.000 30.300 0.210 0.000 0.850 305 R HN 0.215 nan 8.270 nan 0.000 0.433 306 F N 1.171 121.184 119.950 0.106 0.000 2.095 306 F HA -0.175 4.348 4.527 -0.006 0.000 0.298 306 F C 2.170 177.943 175.800 -0.046 0.000 1.104 306 F CA 1.815 59.835 58.000 0.032 0.000 1.232 306 F CB -0.470 38.526 39.000 -0.007 0.000 0.987 306 F HN 0.160 nan 8.300 nan 0.000 0.475 307 A N 0.436 123.276 122.820 0.033 0.000 1.908 307 A HA -0.115 4.201 4.320 -0.005 0.000 0.218 307 A C 2.388 179.849 177.584 -0.205 0.000 1.181 307 A CA 1.870 53.698 52.037 -0.348 0.000 0.627 307 A CB -1.610 16.826 19.000 -0.941 0.000 0.818 307 A HN 0.540 nan 8.150 nan 0.000 0.445 308 A N -0.249 122.658 122.820 0.144 0.000 1.933 308 A HA 0.165 4.482 4.320 -0.005 0.000 0.218 308 A C 2.476 180.254 177.584 0.323 0.000 1.175 308 A CA 2.024 54.329 52.037 0.446 0.000 0.628 308 A CB -0.922 18.352 19.000 0.457 0.000 0.814 308 A HN 1.047 nan 8.150 nan 0.000 0.444 309 A N -0.470 122.429 122.820 0.131 0.000 1.902 309 A HA 0.006 4.323 4.320 -0.005 0.000 0.217 309 A C 2.220 179.594 177.584 -0.349 0.000 1.181 309 A CA 1.773 53.577 52.037 -0.389 0.000 0.623 309 A CB -0.926 17.657 19.000 -0.695 0.000 0.818 309 A HN 0.398 nan 8.150 nan 0.000 0.443 310 V N 0.027 119.715 119.914 -0.377 0.000 2.295 310 V HA -0.190 3.927 4.120 -0.005 0.000 0.246 310 V C 2.835 178.850 176.094 -0.132 0.000 1.049 310 V CA 1.985 64.092 62.300 -0.322 0.000 1.024 310 V CB -1.587 30.024 31.823 -0.354 0.000 0.648 310 V HN 0.601 nan 8.190 nan 0.000 0.447 311 G N -0.391 108.408 108.800 -0.001 0.000 2.440 311 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.218 311 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.218 311 G C 1.759 176.691 174.900 0.053 0.000 1.154 311 G CA 1.112 46.270 45.100 0.096 0.000 0.767 311 G HN 0.620 nan 8.290 nan 0.000 0.552 312 A N 0.507 123.355 122.820 0.048 0.000 1.902 312 A HA 0.131 4.448 4.320 -0.005 0.000 0.217 312 A C 2.390 179.956 177.584 -0.030 0.000 1.181 312 A CA 1.160 53.218 52.037 0.035 0.000 0.623 312 A CB -0.376 18.669 19.000 0.075 0.000 0.818 312 A HN 0.351 nan 8.150 nan 0.000 0.443 313 L N -1.006 120.160 121.223 -0.095 0.000 2.291 313 L HA -0.113 4.224 4.340 -0.005 0.000 0.214 313 L C 2.927 179.757 176.870 -0.068 0.000 1.120 313 L CA 0.693 55.470 54.840 -0.104 0.000 0.799 313 L CB -0.374 41.587 42.059 -0.163 0.000 0.925 313 L HN 0.465 nan 8.230 nan 0.000 0.446 314 A N -0.612 122.178 122.820 -0.051 0.000 1.898 314 A HA -0.130 4.187 4.320 -0.005 0.000 0.214 314 A C 2.289 179.870 177.584 -0.005 0.000 1.183 314 A CA 1.252 53.272 52.037 -0.028 0.000 0.622 314 A CB -0.755 18.235 19.000 -0.016 0.000 0.824 314 A HN 0.152 nan 8.150 nan 0.000 0.444 315 V N 1.241 121.159 119.914 0.006 0.000 2.867 315 V HA -0.144 3.973 4.120 -0.005 0.000 0.260 315 V C 2.409 178.508 176.094 0.007 0.000 1.099 315 V CA 2.569 64.878 62.300 0.015 0.000 1.122 315 V CB -0.759 31.080 31.823 0.026 0.000 0.708 315 V HN 0.810 nan 8.190 nan 0.000 0.490 316 T N -2.316 112.236 114.554 -0.004 0.000 3.107 316 T HA 0.213 4.560 4.350 -0.005 0.000 0.249 316 T C 0.790 175.483 174.700 -0.011 0.000 1.096 316 T CA -0.105 61.990 62.100 -0.008 0.000 1.012 316 T CB -0.128 68.730 68.868 -0.017 0.000 0.977 316 T HN 0.474 nan 8.240 nan 0.000 0.527 317 R N 1.039 121.533 120.500 -0.010 0.000 2.670 317 R HA 0.451 4.788 4.340 -0.005 0.000 0.289 317 R C -0.506 175.795 176.300 0.001 0.000 0.965 317 R CA -0.736 55.359 56.100 -0.009 0.000 0.899 317 R CB 1.680 31.971 30.300 -0.015 0.000 1.173 317 R HN 0.352 nan 8.270 nan 0.000 0.456 318 Q N 0.668 120.469 119.800 0.002 0.000 2.394 318 Q HA 0.324 4.660 4.340 -0.005 0.000 0.248 318 Q C 0.688 176.699 176.000 0.017 0.000 0.992 318 Q CA 0.700 56.507 55.803 0.006 0.000 0.888 318 Q CB 1.128 29.866 28.738 -0.001 0.000 1.257 318 Q HN 0.877 nan 8.270 nan 0.000 0.462 319 G N 0.460 109.273 108.800 0.021 0.000 2.496 319 G HA2 -0.144 3.813 3.960 -0.005 0.000 0.243 319 G HA3 -0.144 3.813 3.960 -0.005 0.000 0.243 319 G C -0.020 174.916 174.900 0.059 0.000 1.176 319 G CA 0.298 45.418 45.100 0.033 0.000 0.940 319 G HN 0.892 nan 8.290 nan 0.000 0.573 320 A N -3.263 119.616 122.820 0.098 0.000 1.594 320 A HA 0.629 4.946 4.320 -0.005 0.000 0.200 320 A C 1.724 179.437 177.584 0.215 0.000 1.674 320 A CA 1.391 53.518 52.037 0.150 0.000 1.272 320 A CB -0.501 18.615 19.000 0.193 0.000 1.157 320 A HN 1.034 nan 8.150 nan 0.000 0.486 321 F N 2.777 122.695 119.950 -0.053 0.000 2.171 321 F HA -0.105 4.419 4.527 -0.005 0.000 0.300 321 F C 2.829 178.589 175.800 -0.065 0.000 1.090 321 F CA 2.106 60.058 58.000 -0.081 0.000 1.293 321 F CB -0.626 38.289 39.000 -0.143 0.000 1.013 321 F HN 0.388 nan 8.300 nan 0.000 0.486 322 T N -2.519 112.130 114.554 0.159 0.000 3.088 322 T HA 0.431 4.778 4.350 -0.005 0.000 0.259 322 T C 0.868 175.586 174.700 0.030 0.000 1.122 322 T CA 0.395 62.538 62.100 0.071 0.000 1.095 322 T CB -0.506 68.397 68.868 0.058 0.000 0.930 322 T HN 0.134 nan 8.240 nan 0.000 0.508 328 S N -0.036 115.639 115.700 -0.041 0.000 2.370 328 S HA -0.206 4.261 4.470 -0.005 0.000 0.226 328 S C 1.497 176.061 174.600 -0.059 0.000 1.033 328 S CA 1.714 59.894 58.200 -0.034 0.000 1.011 328 S CB -0.669 62.512 63.200 -0.031 0.000 0.852 328 S HN 0.662 nan 8.310 nan 0.000 0.457 329 E N 0.862 121.009 120.200 -0.088 0.000 2.072 329 E HA -0.038 4.309 4.350 -0.005 0.000 0.191 329 E C 2.224 178.724 176.600 -0.167 0.000 0.985 329 E CA 1.149 57.481 56.400 -0.114 0.000 0.801 329 E CB -0.378 29.252 29.700 -0.117 0.000 0.750 329 E HN 0.416 nan 8.360 nan 0.000 0.452 330 V N 1.782 121.569 119.914 -0.211 0.000 2.261 330 V HA -0.259 3.858 4.120 -0.005 0.000 0.246 330 V C 2.361 178.307 176.094 -0.247 0.000 1.047 330 V CA 1.529 63.628 62.300 -0.336 0.000 1.015 330 V CB -0.510 30.995 31.823 -0.531 0.000 0.642 330 V HN 0.261 nan 8.190 nan 0.000 0.446 331 L N -0.188 120.980 121.223 -0.092 0.000 2.079 331 L HA -0.178 4.159 4.340 -0.005 0.000 0.210 331 L C 2.638 179.482 176.870 -0.043 0.000 1.081 331 L CA 1.632 56.470 54.840 -0.004 0.000 0.752 331 L CB -0.712 41.383 42.059 0.059 0.000 0.896 331 L HN 0.304 nan 8.230 nan 0.000 0.433 332 S N 0.130 115.789 115.700 -0.068 0.000 2.356 332 S HA -0.181 4.286 4.470 -0.005 0.000 0.223 332 S C 1.854 176.402 174.600 -0.088 0.000 1.032 332 S CA 1.372 59.535 58.200 -0.061 0.000 1.005 332 S CB -0.338 62.825 63.200 -0.061 0.000 0.867 332 S HN 0.278 nan 8.310 nan 0.000 0.449 333 L N 1.989 123.112 121.223 -0.167 0.000 2.042 333 L HA -0.022 4.315 4.340 -0.005 0.000 0.210 333 L C 1.871 178.610 176.870 -0.219 0.000 1.076 333 L CA 1.632 56.328 54.840 -0.240 0.000 0.749 333 L CB -0.597 41.207 42.059 -0.425 0.000 0.893 333 L HN 0.305 nan 8.230 nan 0.000 0.432 334 I N -0.893 119.549 120.570 -0.214 0.000 2.252 334 I HA -0.277 3.890 4.170 -0.005 0.000 0.245 334 I C 2.527 178.698 176.117 0.090 0.000 1.102 334 I CA 1.324 62.626 61.300 0.004 0.000 1.385 334 I CB -0.355 37.680 38.000 0.057 0.000 1.064 334 I HN 0.390 nan 8.210 nan 0.000 0.414 335 Q N 1.176 120.998 119.800 0.037 0.000 2.050 335 Q HA -0.220 4.116 4.340 -0.005 0.000 0.202 335 Q C 2.044 178.072 176.000 0.047 0.000 0.980 335 Q CA 1.738 57.567 55.803 0.045 0.000 0.840 335 Q CB -0.071 28.681 28.738 0.024 0.000 0.898 335 Q HN 0.348 nan 8.270 nan 0.000 0.424 336 E N 0.286 120.504 120.200 0.031 0.000 2.028 336 E HA -0.169 4.178 4.350 -0.005 0.000 0.191 336 E C 1.236 177.877 176.600 0.068 0.000 0.988 336 E CA 1.074 57.495 56.400 0.035 0.000 0.799 336 E CB -0.243 29.464 29.700 0.012 0.000 0.755 336 E HN 0.521 nan 8.360 nan 0.000 0.447 337 Q N 0.822 120.691 119.800 0.115 0.000 2.239 337 Q HA 0.023 4.360 4.340 -0.005 0.000 0.219 337 Q C 1.285 177.390 176.000 0.175 0.000 0.901 337 Q CA 0.065 55.972 55.803 0.174 0.000 0.949 337 Q CB 0.107 29.035 28.738 0.317 0.000 1.038 337 Q HN 0.186 nan 8.270 nan 0.000 0.458 338 S N -1.775 114.002 115.700 0.129 0.000 2.510 338 S HA 0.156 4.623 4.470 -0.005 0.000 0.230 338 S C 0.591 175.229 174.600 0.063 0.000 1.066 338 S CA -0.192 58.069 58.200 0.102 0.000 0.941 338 S CB 0.533 63.793 63.200 0.100 0.000 0.829 338 S HN 0.380 nan 8.310 nan 0.000 0.530 339 E N 0.000 120.233 120.200 0.055 0.000 2.725 339 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 339 E CA 0.000 56.423 56.400 0.039 0.000 0.976 339 E CB 0.000 29.720 29.700 0.033 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440