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 3e3m_1_B DATA FIRST_RESID 69 DATA SEQUENCE GFVGLLLPSL NNLHFAQTAQ SLTDVLEQGG LQLLLGYTAY SPEREEQLVE DATA SEQUENCE TMLRRRPEAM VLSYDGHTEQ TIRLLQRASI PIVEIWEKPA HPIGHTVGFS DATA SEQUENCE NERAAYDMTN ALLARGFRKI VFLGEKDDDW TRGAARRAGF KRAMREAGLN DATA SEQUENCE PDQEIRLGAP PLSIEDGVAA AELILQEYPD TDCIFCVSDM PAFGLLSRLK DATA SEQUENCE SIGVAVPEQV SVVGFGNFEV SRFASPEIST VRVDPIAIGR ETGSLILRLL DATA SEQUENCE DXXXXXXXXA QHITLPPVLE FRPSLKNE 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 69 G HA2 0.000 nan 3.960 nan 0.000 0.244 69 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 69 G C 0.000 175.021 174.900 0.202 0.000 0.946 69 G CA 0.000 45.178 45.100 0.130 0.000 0.502 70 F N -0.251 119.701 119.950 0.003 0.000 2.629 70 F HA 0.896 5.421 4.527 -0.003 0.000 0.316 70 F C -1.131 174.671 175.800 0.004 0.000 1.081 70 F CA -1.404 56.598 58.000 0.005 0.000 0.954 70 F CB 2.062 41.066 39.000 0.006 0.000 1.337 70 F HN 0.389 nan 8.300 nan 0.000 0.474 71 V N 1.632 121.582 119.914 0.060 0.000 2.604 71 V HA 0.740 4.857 4.120 -0.004 0.000 0.305 71 V C 0.295 176.500 176.094 0.184 0.000 1.043 71 V CA -0.571 61.708 62.300 -0.037 0.000 0.888 71 V CB 1.557 33.381 31.823 0.001 0.000 0.995 71 V HN 1.152 nan 8.190 nan 0.000 0.429 72 G N 2.996 111.870 108.800 0.124 0.000 2.395 72 G HA2 0.580 4.537 3.960 -0.004 0.000 0.283 72 G HA3 0.580 4.537 3.960 -0.004 0.000 0.283 72 G C -1.264 173.703 174.900 0.113 0.000 1.178 72 G CA -0.260 44.967 45.100 0.212 0.000 0.837 72 G HN 0.581 nan 8.290 nan 0.000 0.518 73 L N 2.188 123.473 121.223 0.103 0.000 2.409 73 L HA 0.624 4.961 4.340 -0.004 0.000 0.272 73 L C -0.931 175.962 176.870 0.038 0.000 0.980 73 L CA -0.679 54.198 54.840 0.063 0.000 0.826 73 L CB 1.705 43.803 42.059 0.064 0.000 1.268 73 L HN 0.407 nan 8.230 nan 0.000 0.407 74 L N 6.152 127.381 121.223 0.010 0.000 2.307 74 L HA 0.629 4.966 4.340 -0.004 0.000 0.284 74 L C -0.916 175.891 176.870 -0.104 0.000 1.023 74 L CA -0.590 54.237 54.840 -0.021 0.000 0.810 74 L CB 1.687 43.739 42.059 -0.012 0.000 1.231 74 L HN 0.556 nan 8.230 nan 0.000 0.423 75 L N 4.408 125.557 121.223 -0.123 0.000 2.401 75 L HA 0.457 4.795 4.340 -0.004 0.000 0.266 75 L C -1.869 174.898 176.870 -0.172 0.000 0.991 75 L CA -1.359 53.308 54.840 -0.288 0.000 0.818 75 L CB 2.951 44.862 42.059 -0.245 0.000 1.321 75 L HN 0.338 nan 8.230 nan 0.000 0.413 76 P HA 0.008 nan 4.420 nan 0.000 0.245 76 P C 0.162 177.515 177.300 0.088 0.000 1.206 76 P CA 0.397 63.282 63.100 -0.358 0.000 0.781 76 P CB 0.870 31.960 31.700 -1.016 0.000 0.994 77 S N -0.357 115.547 115.700 0.340 0.000 2.540 77 S HA 0.489 4.957 4.470 -0.004 0.000 0.275 77 S C -0.206 174.554 174.600 0.266 0.000 1.123 77 S CA -0.645 57.827 58.200 0.452 0.000 0.907 77 S CB 0.761 64.220 63.200 0.431 0.000 1.081 77 S HN -0.118 nan 8.310 nan 0.000 0.476 78 L N 3.532 124.739 121.223 -0.027 0.000 2.965 78 L HA 0.467 4.804 4.340 -0.004 0.000 0.254 78 L C 0.443 177.283 176.870 -0.051 0.000 1.220 78 L CA -0.037 54.728 54.840 -0.125 0.000 1.023 78 L CB -0.036 41.779 42.059 -0.407 0.000 1.355 78 L HN 0.550 nan 8.230 nan 0.000 0.545 79 N N 1.309 120.013 118.700 0.007 0.000 2.646 79 N HA 0.114 4.852 4.740 -0.004 0.000 0.303 79 N C -1.098 174.376 175.510 -0.060 0.000 1.921 79 N CA -0.086 52.946 53.050 -0.030 0.000 0.872 79 N CB 0.398 38.860 38.487 -0.043 0.000 1.327 79 N HN 0.019 nan 8.380 nan 0.000 0.492 80 N N 1.467 120.149 118.700 -0.030 0.000 2.519 80 N HA 0.099 4.836 4.740 -0.004 0.000 0.291 80 N C 0.387 175.875 175.510 -0.037 0.000 1.107 80 N CA -0.395 52.581 53.050 -0.124 0.000 0.904 80 N CB 1.288 39.571 38.487 -0.341 0.000 1.500 80 N HN 0.160 nan 8.380 nan 0.000 0.510 81 L N 4.710 125.961 121.223 0.046 0.000 2.043 81 L HA -0.115 4.223 4.340 -0.004 0.000 0.212 81 L C 1.697 178.625 176.870 0.097 0.000 1.075 81 L CA 2.093 56.985 54.840 0.087 0.000 0.752 81 L CB -0.543 41.602 42.059 0.143 0.000 0.891 81 L HN 0.685 nan 8.230 nan 0.000 0.432 82 H N -2.120 116.874 119.070 -0.127 0.000 2.321 82 H HA -0.151 4.403 4.556 -0.004 0.000 0.300 82 H C 1.958 177.331 175.328 0.075 0.000 1.087 82 H CA 1.372 57.296 56.048 -0.206 0.000 1.319 82 H CB -0.120 29.118 29.762 -0.874 0.000 1.379 82 H HN 0.311 nan 8.280 nan 0.000 0.501 83 F N 0.765 120.787 119.950 0.121 0.000 2.206 83 F HA -0.027 4.498 4.527 -0.003 0.000 0.298 83 F C 2.654 178.551 175.800 0.162 0.000 1.090 83 F CA 0.612 58.701 58.000 0.149 0.000 1.323 83 F CB -1.065 37.977 39.000 0.069 0.000 1.028 83 F HN 0.157 nan 8.300 nan 0.000 0.492 84 A N -0.016 122.977 122.820 0.289 0.000 1.883 84 A HA -0.246 4.072 4.320 -0.004 0.000 0.217 84 A C 2.205 179.906 177.584 0.196 0.000 1.186 84 A CA 1.832 53.987 52.037 0.196 0.000 0.624 84 A CB -0.912 18.166 19.000 0.131 0.000 0.822 84 A HN 0.442 nan 8.150 nan 0.000 0.444 85 Q N -1.114 118.816 119.800 0.217 0.000 2.119 85 Q HA -0.108 4.230 4.340 -0.004 0.000 0.201 85 Q C 2.212 178.351 176.000 0.233 0.000 0.972 85 Q CA 1.749 57.673 55.803 0.202 0.000 0.847 85 Q CB -0.363 28.494 28.738 0.198 0.000 0.903 85 Q HN 0.696 nan 8.270 nan 0.000 0.433 86 T N 1.045 115.806 114.554 0.344 0.000 2.684 86 T HA -0.186 4.162 4.350 -0.004 0.000 0.267 86 T C 1.936 176.776 174.700 0.233 0.000 1.036 86 T CA 1.370 63.677 62.100 0.345 0.000 1.148 86 T CB -0.314 68.901 68.868 0.578 0.000 0.863 86 T HN 0.399 nan 8.240 nan 0.000 0.436 87 A N 1.153 124.110 122.820 0.229 0.000 1.933 87 A HA -0.152 4.166 4.320 -0.004 0.000 0.218 87 A C 2.282 179.937 177.584 0.118 0.000 1.175 87 A CA 1.953 54.084 52.037 0.157 0.000 0.628 87 A CB -0.712 18.375 19.000 0.145 0.000 0.814 87 A HN 0.442 nan 8.150 nan 0.000 0.444 88 Q N 0.370 120.241 119.800 0.119 0.000 2.050 88 Q HA -0.105 4.232 4.340 -0.004 0.000 0.202 88 Q C 2.186 178.233 176.000 0.078 0.000 0.980 88 Q CA 2.488 58.345 55.803 0.089 0.000 0.840 88 Q CB -0.620 28.170 28.738 0.086 0.000 0.898 88 Q HN 0.508 nan 8.270 nan 0.000 0.424 89 S N 0.155 115.908 115.700 0.088 0.000 2.368 89 S HA -0.104 4.364 4.470 -0.004 0.000 0.225 89 S C 1.654 176.289 174.600 0.058 0.000 1.030 89 S CA 1.080 59.320 58.200 0.068 0.000 0.999 89 S CB -0.458 62.784 63.200 0.070 0.000 0.844 89 S HN 0.437 nan 8.310 nan 0.000 0.459 90 L N 1.847 123.112 121.223 0.071 0.000 2.056 90 L HA -0.069 4.268 4.340 -0.004 0.000 0.207 90 L C 2.232 179.132 176.870 0.051 0.000 1.078 90 L CA 1.869 56.744 54.840 0.058 0.000 0.749 90 L CB -1.457 40.647 42.059 0.074 0.000 0.901 90 L HN 0.186 nan 8.230 nan 0.000 0.433 91 T N -0.220 114.370 114.554 0.059 0.000 2.635 91 T HA -0.198 4.149 4.350 -0.004 0.000 0.267 91 T C 1.511 176.236 174.700 0.041 0.000 1.040 91 T CA 1.778 63.909 62.100 0.052 0.000 1.156 91 T CB -0.384 68.517 68.868 0.055 0.000 0.863 91 T HN 0.400 nan 8.240 nan 0.000 0.430 92 D N 0.511 120.934 120.400 0.040 0.000 2.123 92 D HA -0.062 4.576 4.640 -0.004 0.000 0.196 92 D C 2.255 178.569 176.300 0.024 0.000 0.992 92 D CA 0.667 54.685 54.000 0.031 0.000 0.833 92 D CB -0.552 40.267 40.800 0.031 0.000 0.954 92 D HN 0.204 nan 8.370 nan 0.000 0.455 93 V N 0.826 120.754 119.914 0.023 0.000 2.307 93 V HA -0.184 3.934 4.120 -0.004 0.000 0.245 93 V C 2.590 178.692 176.094 0.013 0.000 1.045 93 V CA 1.085 63.394 62.300 0.014 0.000 1.024 93 V CB -0.409 31.419 31.823 0.009 0.000 0.651 93 V HN 0.195 nan 8.190 nan 0.000 0.449 94 L N -0.416 120.818 121.223 0.019 0.000 2.141 94 L HA -0.143 4.195 4.340 -0.004 0.000 0.209 94 L C 2.493 179.375 176.870 0.020 0.000 1.094 94 L CA 1.291 56.142 54.840 0.018 0.000 0.763 94 L CB -0.608 41.467 42.059 0.027 0.000 0.908 94 L HN 0.379 nan 8.230 nan 0.000 0.437 95 E N 0.040 120.254 120.200 0.024 0.000 2.209 95 E HA -0.272 4.076 4.350 -0.004 0.000 0.196 95 E C 2.033 178.643 176.600 0.016 0.000 0.993 95 E CA 1.035 57.449 56.400 0.023 0.000 0.819 95 E CB -0.039 29.675 29.700 0.024 0.000 0.745 95 E HN 0.582 nan 8.360 nan 0.000 0.477 96 Q N -0.882 118.925 119.800 0.012 0.000 2.435 96 Q HA -0.006 4.332 4.340 -0.004 0.000 0.207 96 Q C 1.632 177.635 176.000 0.004 0.000 0.956 96 Q CA 0.828 56.636 55.803 0.007 0.000 0.917 96 Q CB 0.451 29.192 28.738 0.005 0.000 0.997 96 Q HN 0.205 nan 8.270 nan 0.000 0.497 97 G N -0.960 107.842 108.800 0.004 0.000 3.393 97 G HA2 0.336 4.294 3.960 -0.004 0.000 0.255 97 G HA3 0.336 4.294 3.960 -0.004 0.000 0.255 97 G C 0.763 175.666 174.900 0.005 0.000 1.097 97 G CA 0.095 45.195 45.100 0.000 0.000 0.780 97 G HN 0.353 nan 8.290 nan 0.000 0.540 98 G N -0.209 108.598 108.800 0.012 0.000 2.148 98 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.254 98 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.254 98 G C 0.210 175.127 174.900 0.028 0.000 0.981 98 G CA 0.380 45.490 45.100 0.018 0.000 0.670 98 G HN 0.506 nan 8.290 nan 0.000 0.528 99 L N -0.156 121.085 121.223 0.030 0.000 2.325 99 L HA 0.632 4.970 4.340 -0.004 0.000 0.278 99 L C 0.631 177.540 176.870 0.065 0.000 1.023 99 L CA -0.900 53.969 54.840 0.048 0.000 0.811 99 L CB 1.591 43.668 42.059 0.031 0.000 1.249 99 L HN 0.174 nan 8.230 nan 0.000 0.431 100 Q N 1.261 121.121 119.800 0.101 0.000 2.241 100 Q HA 0.540 4.878 4.340 -0.004 0.000 0.262 100 Q C -1.322 174.761 176.000 0.140 0.000 1.014 100 Q CA -1.081 54.782 55.803 0.100 0.000 0.885 100 Q CB 2.557 31.346 28.738 0.085 0.000 1.311 100 Q HN 0.285 nan 8.270 nan 0.000 0.461 101 L N 1.836 123.125 121.223 0.109 0.000 2.289 101 L HA 0.401 4.739 4.340 -0.004 0.000 0.285 101 L C -1.353 175.580 176.870 0.106 0.000 1.049 101 L CA -0.352 54.563 54.840 0.125 0.000 0.804 101 L CB 1.294 43.406 42.059 0.089 0.000 1.195 101 L HN 0.449 nan 8.230 nan 0.000 0.428 102 L N 5.441 126.753 121.223 0.149 0.000 2.313 102 L HA 0.578 4.916 4.340 -0.004 0.000 0.283 102 L C -1.153 175.759 176.870 0.070 0.000 1.013 102 L CA -0.152 54.708 54.840 0.033 0.000 0.816 102 L CB 1.266 43.233 42.059 -0.155 0.000 1.236 102 L HN 0.422 nan 8.230 nan 0.000 0.419 103 L N 4.291 125.535 121.223 0.035 0.000 2.325 103 L HA 0.794 5.131 4.340 -0.004 0.000 0.278 103 L C 0.337 177.236 176.870 0.048 0.000 1.023 103 L CA -0.749 54.120 54.840 0.049 0.000 0.811 103 L CB 1.707 43.792 42.059 0.044 0.000 1.249 103 L HN 0.747 nan 8.230 nan 0.000 0.431 104 G N 0.778 109.613 108.800 0.058 0.000 2.513 104 G HA2 0.457 4.415 3.960 -0.004 0.000 0.317 104 G HA3 0.457 4.415 3.960 -0.004 0.000 0.317 104 G C -2.051 172.914 174.900 0.107 0.000 1.277 104 G CA -0.267 44.873 45.100 0.066 0.000 0.955 104 G HN 0.420 nan 8.290 nan 0.000 0.484 105 Y N 2.380 122.665 120.300 -0.024 0.000 2.342 105 Y HA 0.436 4.984 4.550 -0.004 0.000 0.338 105 Y C 1.388 177.270 175.900 -0.030 0.000 0.965 105 Y CA -0.676 57.406 58.100 -0.031 0.000 1.159 105 Y CB 1.883 40.337 38.460 -0.010 0.000 1.157 105 Y HN 0.559 nan 8.280 nan 0.000 0.486 106 T N 2.115 116.445 114.554 -0.373 0.000 3.051 106 T HA 0.241 4.589 4.350 -0.004 0.000 0.255 106 T C 1.286 175.667 174.700 -0.532 0.000 1.085 106 T CA 0.401 62.278 62.100 -0.371 0.000 1.109 106 T CB -0.393 68.337 68.868 -0.230 0.000 0.921 106 T HN 1.462 nan 8.240 nan 0.000 0.488 107 A N 0.423 122.691 122.820 -0.920 0.000 2.783 107 A HA -0.246 4.072 4.320 -0.004 0.000 0.292 107 A C 0.844 178.405 177.584 -0.039 0.000 1.495 107 A CA 1.183 52.900 52.037 -0.534 0.000 0.787 107 A CB -2.914 15.771 19.000 -0.525 0.000 1.017 107 A HN 1.070 nan 8.150 nan 0.000 0.516 108 Y N -2.908 117.303 120.300 -0.150 0.000 4.841 108 Y HA -0.241 4.307 4.550 -0.003 0.000 0.242 108 Y C 0.981 176.834 175.900 -0.077 0.000 1.002 108 Y CA 1.556 59.610 58.100 -0.077 0.000 2.011 108 Y CB -1.741 36.698 38.460 -0.035 0.000 1.554 108 Y HN 1.300 nan 8.280 nan 0.000 0.618 109 S N 1.110 116.805 115.700 -0.008 0.000 2.411 109 S HA 0.341 4.809 4.470 -0.004 0.000 0.294 109 S C -1.183 173.400 174.600 -0.028 0.000 1.115 109 S CA -1.286 56.907 58.200 -0.012 0.000 1.071 109 S CB 1.151 64.325 63.200 -0.043 0.000 0.967 109 S HN 0.005 nan 8.310 nan 0.000 0.488 110 P HA -0.043 nan 4.420 nan 0.000 0.218 110 P C 0.850 178.146 177.300 -0.008 0.000 1.149 110 P CA 0.911 64.007 63.100 -0.007 0.000 0.817 110 P CB 0.202 31.904 31.700 0.004 0.000 0.785 111 E N -0.657 119.538 120.200 -0.009 0.000 2.072 111 E HA -0.146 4.202 4.350 -0.004 0.000 0.191 111 E C 2.179 178.766 176.600 -0.022 0.000 0.985 111 E CA 0.969 57.362 56.400 -0.012 0.000 0.801 111 E CB -0.580 29.115 29.700 -0.008 0.000 0.750 111 E HN 0.127 nan 8.360 nan 0.000 0.452 112 R N 0.728 121.207 120.500 -0.035 0.000 2.092 112 R HA -0.133 4.205 4.340 -0.004 0.000 0.231 112 R C 2.217 178.489 176.300 -0.046 0.000 1.119 112 R CA 1.405 57.476 56.100 -0.048 0.000 0.970 112 R CB -0.031 30.219 30.300 -0.082 0.000 0.864 112 R HN 0.207 nan 8.270 nan 0.000 0.440 113 E N 0.542 120.714 120.200 -0.046 0.000 2.058 113 E HA -0.282 4.066 4.350 -0.004 0.000 0.194 113 E C 1.759 178.348 176.600 -0.018 0.000 0.997 113 E CA 1.672 58.054 56.400 -0.030 0.000 0.801 113 E CB -0.022 29.672 29.700 -0.009 0.000 0.746 113 E HN 0.424 nan 8.360 nan 0.000 0.450 114 E N 0.039 120.230 120.200 -0.016 0.000 2.058 114 E HA -0.267 4.080 4.350 -0.004 0.000 0.194 114 E C 2.194 178.784 176.600 -0.016 0.000 0.997 114 E CA 1.559 57.948 56.400 -0.019 0.000 0.801 114 E CB 0.022 29.712 29.700 -0.017 0.000 0.746 114 E HN 0.349 nan 8.360 nan 0.000 0.450 115 Q N 0.122 119.913 119.800 -0.015 0.000 2.084 115 Q HA -0.159 4.179 4.340 -0.004 0.000 0.202 115 Q C 2.414 178.411 176.000 -0.006 0.000 0.978 115 Q CA 1.392 57.188 55.803 -0.011 0.000 0.844 115 Q CB -0.084 28.647 28.738 -0.013 0.000 0.898 115 Q HN 0.353 nan 8.270 nan 0.000 0.426 116 L N -0.305 120.913 121.223 -0.007 0.000 2.093 116 L HA -0.160 4.177 4.340 -0.004 0.000 0.208 116 L C 2.309 179.188 176.870 0.014 0.000 1.085 116 L CA 0.585 55.427 54.840 0.003 0.000 0.755 116 L CB -0.380 41.678 42.059 -0.001 0.000 0.904 116 L HN 0.100 nan 8.230 nan 0.000 0.435 117 V N -0.120 119.796 119.914 0.003 0.000 2.295 117 V HA -0.316 3.801 4.120 -0.004 0.000 0.246 117 V C 2.501 178.600 176.094 0.008 0.000 1.049 117 V CA 1.996 64.297 62.300 0.002 0.000 1.024 117 V CB -0.419 31.389 31.823 -0.026 0.000 0.648 117 V HN 0.489 nan 8.190 nan 0.000 0.447 118 E N -0.455 119.746 120.200 0.001 0.000 2.077 118 E HA -0.260 4.088 4.350 -0.004 0.000 0.193 118 E C 2.357 178.968 176.600 0.018 0.000 0.989 118 E CA 1.825 58.227 56.400 0.004 0.000 0.800 118 E CB -0.156 29.543 29.700 -0.002 0.000 0.746 118 E HN 0.589 nan 8.360 nan 0.000 0.452 119 T N -0.153 114.413 114.554 0.021 0.000 2.821 119 T HA -0.113 4.235 4.350 -0.004 0.000 0.267 119 T C 1.906 176.639 174.700 0.056 0.000 1.046 119 T CA 1.258 63.374 62.100 0.027 0.000 1.139 119 T CB -0.046 68.831 68.868 0.015 0.000 0.871 119 T HN 0.121 nan 8.240 nan 0.000 0.454 120 M N 0.246 119.893 119.600 0.079 0.000 2.077 120 M HA 0.035 4.513 4.480 -0.004 0.000 0.261 120 M C 2.365 178.769 176.300 0.173 0.000 1.070 120 M CA 1.518 56.917 55.300 0.166 0.000 1.125 120 M CB -0.500 32.207 32.600 0.179 0.000 1.339 120 M HN 0.253 nan 8.290 nan 0.000 0.409 121 L N -0.426 120.848 121.223 0.084 0.000 2.079 121 L HA -0.249 4.089 4.340 -0.004 0.000 0.210 121 L C 2.663 179.563 176.870 0.050 0.000 1.081 121 L CA 1.317 56.183 54.840 0.044 0.000 0.752 121 L CB -0.723 41.343 42.059 0.012 0.000 0.896 121 L HN 0.359 nan 8.230 nan 0.000 0.433 122 R N 0.630 121.163 120.500 0.056 0.000 2.127 122 R HA -0.172 4.165 4.340 -0.004 0.000 0.238 122 R C 1.995 178.339 176.300 0.074 0.000 1.134 122 R CA 1.375 57.505 56.100 0.049 0.000 0.975 122 R CB -0.011 30.312 30.300 0.038 0.000 0.865 122 R HN 0.276 nan 8.270 nan 0.000 0.447 123 R N 0.185 120.765 120.500 0.133 0.000 2.320 123 R HA 0.149 4.487 4.340 -0.004 0.000 0.211 123 R C -0.337 176.102 176.300 0.231 0.000 0.931 123 R CA -0.152 56.069 56.100 0.201 0.000 1.071 123 R CB 0.368 30.812 30.300 0.240 0.000 1.025 123 R HN 0.070 nan 8.270 nan 0.000 0.495 124 R N 0.235 120.794 120.500 0.100 0.000 3.084 124 R HA -0.094 4.244 4.340 -0.004 0.000 0.258 124 R C -2.579 173.596 176.300 -0.208 0.000 0.914 124 R CA 0.189 56.277 56.100 -0.020 0.000 0.646 124 R CB -2.040 28.258 30.300 -0.003 0.000 1.330 124 R HN 0.288 nan 8.270 nan 0.000 0.465 125 P HA 0.089 nan 4.420 nan 0.000 0.272 125 P C 0.701 177.712 177.300 -0.482 0.000 1.223 125 P CA -0.161 62.354 63.100 -0.975 0.000 0.784 125 P CB 0.633 31.859 31.700 -0.790 0.000 0.923 126 E N 0.354 120.286 120.200 -0.446 0.000 2.208 126 E HA 0.116 4.463 4.350 -0.004 0.000 0.193 126 E C 0.627 177.128 176.600 -0.165 0.000 0.988 126 E CA 0.748 57.012 56.400 -0.226 0.000 0.828 126 E CB 0.139 29.740 29.700 -0.165 0.000 0.763 126 E HN 0.564 nan 8.360 nan 0.000 0.478 127 A N 0.427 123.137 122.820 -0.184 0.000 2.610 127 A HA 0.625 4.943 4.320 -0.004 0.000 0.291 127 A C -1.295 176.232 177.584 -0.094 0.000 1.086 127 A CA -0.753 51.222 52.037 -0.104 0.000 0.677 127 A CB 1.564 20.523 19.000 -0.068 0.000 1.278 127 A HN -0.044 nan 8.150 nan 0.000 0.414 128 M N 1.423 120.999 119.600 -0.040 0.000 2.326 128 M HA 0.497 4.975 4.480 -0.004 0.000 0.306 128 M C -1.242 175.069 176.300 0.018 0.000 1.054 128 M CA -0.545 54.749 55.300 -0.011 0.000 0.922 128 M CB 1.422 34.014 32.600 -0.014 0.000 1.632 128 M HN 0.423 nan 8.290 nan 0.000 0.436 129 V N 4.951 124.885 119.914 0.033 0.000 2.448 129 V HA 0.604 4.722 4.120 -0.004 0.000 0.295 129 V C -0.784 175.345 176.094 0.058 0.000 1.025 129 V CA -0.656 61.674 62.300 0.051 0.000 0.859 129 V CB 2.120 33.974 31.823 0.051 0.000 0.988 129 V HN 0.700 nan 8.190 nan 0.000 0.431 130 L N 3.334 124.609 121.223 0.086 0.000 2.381 130 L HA 0.510 4.848 4.340 -0.004 0.000 0.274 130 L C 0.258 177.206 176.870 0.129 0.000 0.988 130 L CA -0.050 54.849 54.840 0.098 0.000 0.824 130 L CB 2.079 44.229 42.059 0.152 0.000 1.263 130 L HN 0.572 nan 8.230 nan 0.000 0.410 131 S N 1.824 117.549 115.700 0.042 0.000 2.481 131 S HA 0.234 4.702 4.470 -0.004 0.000 0.276 131 S C -0.677 173.977 174.600 0.089 0.000 1.247 131 S CA -0.177 58.066 58.200 0.073 0.000 1.053 131 S CB -0.042 63.011 63.200 -0.245 0.000 0.925 131 S HN 0.404 nan 8.310 nan 0.000 0.491 132 Y N 4.429 124.783 120.300 0.089 0.000 2.436 132 Y HA 0.241 4.789 4.550 -0.004 0.000 0.336 132 Y C 0.502 176.402 175.900 -0.000 0.000 1.049 132 Y CA 0.343 58.452 58.100 0.016 0.000 1.294 132 Y CB 0.461 38.942 38.460 0.035 0.000 1.179 132 Y HN 0.643 nan 8.280 nan 0.000 0.520 133 D N 5.008 124.966 120.400 -0.737 0.000 2.914 133 D HA 0.249 4.886 4.640 -0.004 0.000 0.349 133 D C -0.278 175.665 176.300 -0.595 0.000 1.540 133 D CA 0.582 54.298 54.000 -0.472 0.000 0.778 133 D CB 0.356 41.081 40.800 -0.125 0.000 1.213 133 D HN 0.931 nan 8.370 nan 0.000 0.451 134 G N 1.328 109.345 108.800 -1.306 0.000 2.719 134 G HA2 -0.125 3.832 3.960 -0.004 0.000 0.686 134 G HA3 -0.125 3.832 3.960 -0.004 0.000 0.686 134 G C -0.965 173.536 174.900 -0.665 0.000 1.201 134 G CA -0.882 43.764 45.100 -0.758 0.000 0.768 134 G HN 0.252 nan 8.290 nan 0.000 0.629 135 H N -0.113 118.838 119.070 -0.199 0.000 2.865 135 H HA 0.750 5.304 4.556 -0.003 0.000 0.372 135 H C 0.903 176.144 175.328 -0.146 0.000 1.173 135 H CA 0.086 56.053 56.048 -0.135 0.000 1.147 135 H CB 1.600 31.319 29.762 -0.072 0.000 1.805 135 H HN 0.999 nan 8.280 nan 0.000 0.553 136 T N -1.172 113.403 114.554 0.036 0.000 2.813 136 T HA 0.051 4.399 4.350 -0.004 0.000 0.297 136 T C 1.083 175.764 174.700 -0.031 0.000 1.036 136 T CA -0.482 61.603 62.100 -0.025 0.000 1.044 136 T CB 1.008 69.865 68.868 -0.018 0.000 0.993 136 T HN 0.491 nan 8.240 nan 0.000 0.535 137 E N 0.364 120.529 120.200 -0.058 0.000 2.085 137 E HA -0.179 4.169 4.350 -0.004 0.000 0.194 137 E C 2.177 178.749 176.600 -0.048 0.000 0.994 137 E CA 1.329 57.694 56.400 -0.059 0.000 0.801 137 E CB -0.306 29.357 29.700 -0.061 0.000 0.743 137 E HN 0.757 nan 8.360 nan 0.000 0.453 138 Q N 0.285 120.061 119.800 -0.040 0.000 2.119 138 Q HA -0.096 4.242 4.340 -0.004 0.000 0.201 138 Q C 1.976 177.947 176.000 -0.048 0.000 0.972 138 Q CA 1.916 57.695 55.803 -0.039 0.000 0.847 138 Q CB -0.517 28.203 28.738 -0.029 0.000 0.903 138 Q HN 0.247 nan 8.270 nan 0.000 0.433 139 T N 0.669 115.192 114.554 -0.052 0.000 2.720 139 T HA -0.120 4.228 4.350 -0.004 0.000 0.268 139 T C 1.693 176.315 174.700 -0.130 0.000 1.037 139 T CA 1.520 63.568 62.100 -0.087 0.000 1.144 139 T CB -0.267 68.546 68.868 -0.092 0.000 0.864 139 T HN 0.285 nan 8.240 nan 0.000 0.444 140 I N 0.595 121.097 120.570 -0.114 0.000 2.163 140 I HA -0.211 3.957 4.170 -0.004 0.000 0.243 140 I C 2.794 178.862 176.117 -0.081 0.000 1.085 140 I CA 1.417 62.652 61.300 -0.109 0.000 1.347 140 I CB -0.331 37.637 38.000 -0.052 0.000 1.044 140 I HN 0.155 nan 8.210 nan 0.000 0.408 141 R N 0.569 121.030 120.500 -0.064 0.000 2.073 141 R HA -0.138 4.200 4.340 -0.004 0.000 0.234 141 R C 2.353 178.623 176.300 -0.050 0.000 1.134 141 R CA 1.304 57.373 56.100 -0.052 0.000 0.952 141 R CB -0.522 29.752 30.300 -0.043 0.000 0.850 141 R HN 0.330 nan 8.270 nan 0.000 0.433 142 L N 0.690 121.881 121.223 -0.053 0.000 2.042 142 L HA -0.211 4.127 4.340 -0.004 0.000 0.210 142 L C 2.412 179.250 176.870 -0.052 0.000 1.076 142 L CA 1.276 56.088 54.840 -0.047 0.000 0.749 142 L CB -0.416 41.616 42.059 -0.044 0.000 0.893 142 L HN 0.206 nan 8.230 nan 0.000 0.432 143 L N -1.105 120.075 121.223 -0.072 0.000 2.109 143 L HA -0.189 4.149 4.340 -0.004 0.000 0.207 143 L C 2.637 179.472 176.870 -0.058 0.000 1.086 143 L CA 1.044 55.840 54.840 -0.072 0.000 0.760 143 L CB -0.393 41.601 42.059 -0.108 0.000 0.910 143 L HN 0.309 nan 8.230 nan 0.000 0.437 144 Q N -0.131 119.634 119.800 -0.057 0.000 2.119 144 Q HA -0.165 4.173 4.340 -0.004 0.000 0.201 144 Q C 2.121 178.096 176.000 -0.040 0.000 0.972 144 Q CA 1.289 57.063 55.803 -0.048 0.000 0.847 144 Q CB 0.048 28.758 28.738 -0.045 0.000 0.903 144 Q HN 0.422 nan 8.270 nan 0.000 0.433 145 R N -0.434 120.044 120.500 -0.038 0.000 2.299 145 R HA 0.112 4.450 4.340 -0.004 0.000 0.197 145 R C 1.752 178.034 176.300 -0.029 0.000 0.971 145 R CA 0.517 56.598 56.100 -0.031 0.000 1.030 145 R CB 0.152 30.435 30.300 -0.029 0.000 0.932 145 R HN 0.113 nan 8.270 nan 0.000 0.477 146 A N 0.460 123.261 122.820 -0.033 0.000 2.119 146 A HA -0.010 4.308 4.320 -0.004 0.000 0.216 146 A C 1.042 178.608 177.584 -0.031 0.000 1.152 146 A CA 0.485 52.503 52.037 -0.032 0.000 0.708 146 A CB 0.074 19.052 19.000 -0.037 0.000 0.805 146 A HN 0.182 nan 8.150 nan 0.000 0.460 147 S N -1.331 114.352 115.700 -0.029 0.000 3.587 147 S HA -0.178 4.290 4.470 -0.004 0.000 0.337 147 S C 0.068 174.653 174.600 -0.025 0.000 1.119 147 S CA 1.142 59.327 58.200 -0.025 0.000 0.976 147 S CB -2.250 60.936 63.200 -0.023 0.000 0.922 147 S HN 1.147 nan 8.310 nan 0.000 0.503 148 I N -3.361 117.194 120.570 -0.026 0.000 3.042 148 I HA 0.760 4.928 4.170 -0.004 0.000 0.310 148 I C -2.880 173.237 176.117 -0.001 0.000 1.117 148 I CA -3.216 58.068 61.300 -0.027 0.000 1.003 148 I CB 1.529 39.496 38.000 -0.055 0.000 1.228 148 I HN -0.277 nan 8.210 nan 0.000 0.443 149 P HA 0.239 nan 4.420 nan 0.000 0.267 149 P C -1.008 176.336 177.300 0.073 0.000 1.205 149 P CA 0.126 63.281 63.100 0.091 0.000 0.765 149 P CB 0.291 32.016 31.700 0.041 0.000 0.828 150 I N 3.941 124.579 120.570 0.114 0.000 2.378 150 I HA 0.308 4.476 4.170 -0.004 0.000 0.291 150 I C -0.222 175.976 176.117 0.134 0.000 0.992 150 I CA -0.763 60.578 61.300 0.069 0.000 1.154 150 I CB 1.653 39.657 38.000 0.007 0.000 1.315 150 I HN 0.031 nan 8.210 nan 0.000 0.448 151 V N 5.940 125.916 119.914 0.103 0.000 2.483 151 V HA 0.388 4.505 4.120 -0.004 0.000 0.297 151 V C -0.090 176.068 176.094 0.108 0.000 1.027 151 V CA -0.768 61.599 62.300 0.113 0.000 0.855 151 V CB 2.039 33.903 31.823 0.068 0.000 0.995 151 V HN 0.652 nan 8.190 nan 0.000 0.424 152 E N 4.731 125.008 120.200 0.128 0.000 2.175 152 E HA 0.680 5.028 4.350 -0.004 0.000 0.278 152 E C -0.665 176.011 176.600 0.127 0.000 0.969 152 E CA -0.469 56.035 56.400 0.173 0.000 0.796 152 E CB 2.265 32.097 29.700 0.220 0.000 1.104 152 E HN 0.757 nan 8.360 nan 0.000 0.395 153 I N -1.632 119.033 120.570 0.157 0.000 2.957 153 I HA 0.496 4.663 4.170 -0.004 0.000 0.310 153 I C -0.431 175.819 176.117 0.221 0.000 1.063 153 I CA -0.862 60.491 61.300 0.087 0.000 1.033 153 I CB 1.195 39.219 38.000 0.040 0.000 1.230 153 I HN 0.872 nan 8.210 nan 0.000 0.447 154 W N 0.775 122.090 121.300 0.025 0.000 1.828 154 W HA -0.224 4.434 4.660 -0.004 0.000 0.253 154 W C 0.284 176.631 176.519 -0.286 0.000 1.019 154 W CA 1.502 58.819 57.345 -0.046 0.000 0.447 154 W CB -1.005 28.581 29.460 0.211 0.000 2.033 154 W HN 0.922 nan 8.180 nan 0.000 1.268 155 E N 0.168 120.320 120.200 -0.081 0.000 2.388 155 E HA 0.416 4.764 4.350 -0.004 0.000 0.280 155 E C -1.166 175.322 176.600 -0.186 0.000 1.019 155 E CA -0.929 55.367 56.400 -0.173 0.000 0.806 155 E CB 0.990 30.713 29.700 0.038 0.000 1.246 155 E HN 0.037 nan 8.360 nan 0.000 0.443 156 K N 3.950 124.237 120.400 -0.189 0.000 2.300 156 K HA 0.412 4.730 4.320 -0.004 0.000 0.264 156 K C -2.314 174.121 176.600 -0.274 0.000 1.083 156 K CA -1.850 54.328 56.287 -0.183 0.000 0.958 156 K CB 1.023 33.453 32.500 -0.116 0.000 1.318 156 K HN 0.315 nan 8.250 nan 0.000 0.448 157 P HA -0.006 nan 4.420 nan 0.000 0.272 157 P C 0.362 177.469 177.300 -0.321 0.000 1.230 157 P CA -0.088 62.674 63.100 -0.563 0.000 0.788 157 P CB 0.925 32.181 31.700 -0.739 0.000 0.949 158 A N 1.847 124.504 122.820 -0.272 0.000 1.940 158 A HA -0.151 4.167 4.320 -0.004 0.000 0.219 158 A C 0.627 177.853 177.584 -0.596 0.000 1.176 158 A CA 1.515 53.319 52.037 -0.389 0.000 0.631 158 A CB -0.834 17.953 19.000 -0.355 0.000 0.814 158 A HN 0.599 nan 8.150 nan 0.000 0.446 159 H N -0.412 118.621 119.070 -0.063 0.000 2.569 159 H HA 0.276 4.830 4.556 -0.003 0.000 0.247 159 H C -2.780 172.533 175.328 -0.026 0.000 1.346 159 H CA -2.097 53.928 56.048 -0.038 0.000 1.502 159 H CB 0.111 29.865 29.762 -0.013 0.000 1.512 159 H HN 0.331 nan 8.280 nan 0.000 0.502 160 P HA 0.093 nan 4.420 nan 0.000 0.268 160 P C 1.246 178.595 177.300 0.081 0.000 1.204 160 P CA -0.119 63.015 63.100 0.058 0.000 0.768 160 P CB 1.520 33.279 31.700 0.097 0.000 0.842 161 I N 1.070 121.685 120.570 0.075 0.000 2.202 161 I HA -0.091 4.077 4.170 -0.004 0.000 0.242 161 I C 1.768 177.869 176.117 -0.027 0.000 1.091 161 I CA 1.995 63.308 61.300 0.021 0.000 1.368 161 I CB -0.437 37.561 38.000 -0.004 0.000 1.058 161 I HN 0.552 nan 8.210 nan 0.000 0.410 162 G N -1.307 107.466 108.800 -0.045 0.000 3.341 162 G HA2 0.288 4.246 3.960 -0.004 0.000 0.186 162 G HA3 0.288 4.246 3.960 -0.004 0.000 0.186 162 G C -0.352 174.381 174.900 -0.280 0.000 1.430 162 G CA -0.382 44.586 45.100 -0.220 0.000 0.961 162 G HN 0.041 nan 8.290 nan 0.000 0.767 163 H N 0.481 119.516 119.070 -0.058 0.000 2.505 163 H HA 0.534 5.088 4.556 -0.004 0.000 0.355 163 H C -0.186 175.135 175.328 -0.012 0.000 1.179 163 H CA 0.761 56.726 56.048 -0.138 0.000 1.343 163 H CB 1.390 31.077 29.762 -0.125 0.000 1.501 163 H HN 0.573 nan 8.280 nan 0.000 0.569 164 T N -1.648 112.995 114.554 0.149 0.000 2.900 164 T HA 0.551 4.898 4.350 -0.004 0.000 0.295 164 T C -0.698 174.047 174.700 0.076 0.000 1.044 164 T CA -0.884 61.306 62.100 0.151 0.000 0.995 164 T CB 1.348 70.342 68.868 0.210 0.000 1.072 164 T HN 0.277 nan 8.240 nan 0.000 0.473 165 V N 1.893 121.813 119.914 0.009 0.000 2.482 165 V HA 0.880 4.998 4.120 -0.004 0.000 0.295 165 V C 0.649 176.661 176.094 -0.137 0.000 1.026 165 V CA 0.333 62.599 62.300 -0.056 0.000 0.856 165 V CB 0.778 32.549 31.823 -0.087 0.000 1.001 165 V HN 1.564 nan 8.190 nan 0.000 0.424 166 G N 4.197 112.932 108.800 -0.109 0.000 2.513 166 G HA2 0.521 4.478 3.960 -0.004 0.000 0.182 166 G HA3 0.521 4.478 3.960 -0.004 0.000 0.182 166 G C -1.476 173.450 174.900 0.044 0.000 1.190 166 G CA 0.175 45.174 45.100 -0.169 0.000 0.987 166 G HN 1.241 nan 8.290 nan 0.000 0.479 167 F N -1.350 118.625 119.950 0.042 0.000 2.741 167 F HA 0.824 5.349 4.527 -0.003 0.000 0.313 167 F C -0.171 175.689 175.800 0.100 0.000 1.153 167 F CA -0.759 57.281 58.000 0.068 0.000 0.931 167 F CB 1.533 40.589 39.000 0.093 0.000 1.335 167 F HN 0.735 nan 8.300 nan 0.000 0.460 168 S N 1.460 117.342 115.700 0.304 0.000 2.455 168 S HA 0.180 4.648 4.470 -0.004 0.000 0.278 168 S C 0.608 175.450 174.600 0.404 0.000 1.216 168 S CA -0.398 57.929 58.200 0.211 0.000 1.055 168 S CB -0.323 62.967 63.200 0.149 0.000 0.939 168 S HN 0.706 nan 8.310 nan 0.000 0.494 169 N N 3.752 122.614 118.700 0.270 0.000 2.188 169 N HA -0.117 4.621 4.740 -0.004 0.000 0.184 169 N C 1.659 177.340 175.510 0.284 0.000 1.018 169 N CA 0.695 53.959 53.050 0.357 0.000 0.858 169 N CB -0.109 38.477 38.487 0.165 0.000 0.989 169 N HN 0.726 nan 8.380 nan 0.000 0.426 170 E N 1.963 122.268 120.200 0.176 0.000 2.058 170 E HA -0.199 4.149 4.350 -0.004 0.000 0.194 170 E C 1.954 178.684 176.600 0.215 0.000 0.997 170 E CA 1.060 57.545 56.400 0.142 0.000 0.801 170 E CB -0.082 29.652 29.700 0.057 0.000 0.746 170 E HN 0.252 nan 8.360 nan 0.000 0.450 171 R N -0.130 120.495 120.500 0.208 0.000 2.096 171 R HA -0.096 4.242 4.340 -0.004 0.000 0.235 171 R C 2.295 178.802 176.300 0.345 0.000 1.127 171 R CA 1.251 57.493 56.100 0.237 0.000 0.968 171 R CB -0.219 30.184 30.300 0.172 0.000 0.861 171 R HN 0.163 nan 8.270 nan 0.000 0.440 172 A N 0.611 123.667 122.820 0.393 0.000 1.902 172 A HA -0.093 4.225 4.320 -0.004 0.000 0.217 172 A C 2.299 180.187 177.584 0.507 0.000 1.181 172 A CA 1.658 53.943 52.037 0.414 0.000 0.623 172 A CB -0.664 18.661 19.000 0.542 0.000 0.818 172 A HN 0.508 nan 8.150 nan 0.000 0.443 173 A N -1.732 121.445 122.820 0.596 0.000 1.968 173 A HA -0.028 4.290 4.320 -0.004 0.000 0.217 173 A C 2.098 180.018 177.584 0.560 0.000 1.169 173 A CA 1.493 53.947 52.037 0.695 0.000 0.638 173 A CB -0.747 18.560 19.000 0.511 0.000 0.812 173 A HN 0.727 nan 8.150 nan 0.000 0.446 174 Y N 1.280 121.749 120.300 0.281 0.000 2.145 174 Y HA -0.240 4.308 4.550 -0.003 0.000 0.286 174 Y C 1.809 177.805 175.900 0.159 0.000 1.145 174 Y CA 2.138 60.347 58.100 0.182 0.000 1.148 174 Y CB -0.180 38.350 38.460 0.117 0.000 0.981 174 Y HN 0.337 nan 8.280 nan 0.000 0.507 175 D N -0.094 120.435 120.400 0.215 0.000 2.117 175 D HA -0.193 4.445 4.640 -0.004 0.000 0.197 175 D C 2.128 178.442 176.300 0.024 0.000 0.987 175 D CA 1.656 55.697 54.000 0.069 0.000 0.829 175 D CB -0.448 40.436 40.800 0.140 0.000 0.961 175 D HN 0.418 nan 8.370 nan 0.000 0.460 176 M N 0.569 120.212 119.600 0.071 0.000 2.117 176 M HA -0.103 4.374 4.480 -0.004 0.000 0.262 176 M C 1.906 178.145 176.300 -0.102 0.000 1.065 176 M CA 1.561 56.819 55.300 -0.069 0.000 1.114 176 M CB -0.784 31.668 32.600 -0.247 0.000 1.361 176 M HN -0.146 nan 8.290 nan 0.000 0.408 177 T N 0.995 115.563 114.554 0.024 0.000 2.746 177 T HA -0.113 4.235 4.350 -0.004 0.000 0.267 177 T C 1.686 176.368 174.700 -0.031 0.000 1.039 177 T CA 1.646 63.793 62.100 0.078 0.000 1.142 177 T CB -0.519 68.495 68.868 0.243 0.000 0.866 177 T HN 0.409 nan 8.240 nan 0.000 0.444 178 N N 1.479 120.098 118.700 -0.136 0.000 2.166 178 N HA -0.008 4.729 4.740 -0.004 0.000 0.186 178 N C 2.102 177.576 175.510 -0.060 0.000 1.019 178 N CA 1.277 54.230 53.050 -0.160 0.000 0.856 178 N CB -0.575 37.733 38.487 -0.299 0.000 0.993 178 N HN 0.448 nan 8.380 nan 0.000 0.426 179 A N 0.999 123.811 122.820 -0.013 0.000 1.933 179 A HA -0.050 4.267 4.320 -0.004 0.000 0.218 179 A C 2.356 179.964 177.584 0.039 0.000 1.175 179 A CA 0.896 52.958 52.037 0.041 0.000 0.628 179 A CB -0.607 18.520 19.000 0.212 0.000 0.814 179 A HN 0.218 nan 8.150 nan 0.000 0.444 180 L N -0.861 120.396 121.223 0.058 0.000 2.072 180 L HA -0.113 4.225 4.340 -0.004 0.000 0.205 180 L C 2.501 179.497 176.870 0.210 0.000 1.079 180 L CA 0.799 55.717 54.840 0.129 0.000 0.752 180 L CB -0.534 41.527 42.059 0.003 0.000 0.906 180 L HN 0.341 nan 8.230 nan 0.000 0.436 181 L N -0.122 121.159 121.223 0.096 0.000 2.046 181 L HA -0.190 4.148 4.340 -0.004 0.000 0.208 181 L C 2.847 179.733 176.870 0.027 0.000 1.077 181 L CA 1.165 56.043 54.840 0.064 0.000 0.747 181 L CB -0.710 41.351 42.059 0.003 0.000 0.896 181 L HN 0.243 nan 8.230 nan 0.000 0.432 182 A N -0.057 122.764 122.820 0.002 0.000 2.019 182 A HA -0.162 4.156 4.320 -0.004 0.000 0.219 182 A C 2.248 179.803 177.584 -0.049 0.000 1.164 182 A CA 1.239 53.258 52.037 -0.031 0.000 0.644 182 A CB -0.409 18.565 19.000 -0.044 0.000 0.805 182 A HN 0.350 nan 8.150 nan 0.000 0.449 183 R N -1.479 119.009 120.500 -0.020 0.000 2.310 183 R HA 0.222 4.560 4.340 -0.004 0.000 0.202 183 R C 1.150 177.319 176.300 -0.218 0.000 0.933 183 R CA 0.539 56.596 56.100 -0.072 0.000 1.054 183 R CB -0.007 30.326 30.300 0.055 0.000 0.985 183 R HN 0.655 nan 8.270 nan 0.000 0.489 184 G N 0.364 109.077 108.800 -0.145 0.000 2.141 184 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.242 184 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.242 184 G C -0.081 174.662 174.900 -0.262 0.000 0.982 184 G CA -0.548 44.428 45.100 -0.207 0.000 0.662 184 G HN 0.184 nan 8.290 nan 0.000 0.527 185 F N 0.718 120.658 119.950 -0.017 0.000 2.495 185 F HA 0.472 4.996 4.527 -0.004 0.000 0.365 185 F C 1.810 177.617 175.800 0.012 0.000 1.090 185 F CA -0.335 57.667 58.000 0.004 0.000 1.235 185 F CB 0.780 39.789 39.000 0.016 0.000 1.119 185 F HN -0.102 nan 8.300 nan 0.000 0.562 186 R N 1.441 122.037 120.500 0.160 0.000 2.282 186 R HA 0.087 4.425 4.340 -0.004 0.000 0.195 186 R C 0.230 176.593 176.300 0.106 0.000 0.909 186 R CA 0.195 56.350 56.100 0.092 0.000 1.039 186 R CB 0.064 30.395 30.300 0.051 0.000 1.015 186 R HN 0.319 nan 8.270 nan 0.000 0.513 187 K N 1.082 121.567 120.400 0.142 0.000 3.050 187 K HA 0.324 4.642 4.320 -0.004 0.000 0.185 187 K C -1.211 175.459 176.600 0.117 0.000 1.147 187 K CA -0.021 56.333 56.287 0.111 0.000 0.916 187 K CB -0.041 32.524 32.500 0.108 0.000 1.119 187 K HN -0.118 nan 8.250 nan 0.000 0.605 188 I N 2.312 122.970 120.570 0.146 0.000 2.395 188 I HA 0.303 4.471 4.170 -0.004 0.000 0.289 188 I C -0.243 175.985 176.117 0.185 0.000 1.023 188 I CA -1.070 60.341 61.300 0.184 0.000 1.350 188 I CB 1.463 39.639 38.000 0.293 0.000 1.409 188 I HN 0.007 nan 8.210 nan 0.000 0.507 189 V N 6.862 126.818 119.914 0.069 0.000 2.495 189 V HA 0.306 4.424 4.120 -0.004 0.000 0.298 189 V C -0.457 175.529 176.094 -0.180 0.000 1.031 189 V CA -0.671 61.586 62.300 -0.072 0.000 0.871 189 V CB 1.785 33.533 31.823 -0.125 0.000 0.988 189 V HN 0.412 nan 8.190 nan 0.000 0.432 190 F N 5.475 125.040 119.950 -0.642 0.000 2.396 190 F HA 0.645 5.170 4.527 -0.004 0.000 0.343 190 F C -0.343 175.205 175.800 -0.420 0.000 1.104 190 F CA -0.490 57.026 58.000 -0.805 0.000 1.161 190 F CB 1.358 39.425 39.000 -1.555 0.000 1.146 190 F HN 0.405 nan 8.300 nan 0.000 0.522 191 L N 6.547 127.235 121.223 -0.892 0.000 2.298 191 L HA 0.793 5.131 4.340 -0.004 0.000 0.284 191 L C -0.401 176.119 176.870 -0.584 0.000 1.013 191 L CA 0.101 54.632 54.840 -0.514 0.000 0.824 191 L CB 0.798 42.637 42.059 -0.366 0.000 1.221 191 L HN 0.676 nan 8.230 nan 0.000 0.418 192 G N 3.477 112.167 108.800 -0.183 0.000 3.086 192 G HA2 0.580 4.538 3.960 -0.004 0.000 0.282 192 G HA3 0.580 4.538 3.960 -0.004 0.000 0.282 192 G C -1.354 173.519 174.900 -0.044 0.000 1.343 192 G CA -0.602 44.478 45.100 -0.033 0.000 0.895 192 G HN 0.508 nan 8.290 nan 0.000 0.557 193 E N 0.090 120.271 120.200 -0.031 0.000 2.202 193 E HA 0.408 4.755 4.350 -0.004 0.000 0.272 193 E C -0.387 176.182 176.600 -0.052 0.000 0.951 193 E CA -0.558 55.804 56.400 -0.064 0.000 0.813 193 E CB 2.152 31.794 29.700 -0.096 0.000 1.151 193 E HN 0.234 nan 8.360 nan 0.000 0.398 194 K N 1.437 121.803 120.400 -0.056 0.000 2.107 194 K HA 0.081 4.398 4.320 -0.004 0.000 0.251 194 K C -0.612 175.951 176.600 -0.062 0.000 1.012 194 K CA -0.385 55.872 56.287 -0.050 0.000 0.920 194 K CB 0.433 32.908 32.500 -0.041 0.000 1.033 194 K HN 0.538 nan 8.250 nan 0.000 0.478 195 D N 2.349 122.716 120.400 -0.055 0.000 2.697 195 D HA -0.141 4.497 4.640 -0.004 0.000 0.238 195 D C -0.318 175.946 176.300 -0.061 0.000 1.152 195 D CA 1.097 55.067 54.000 -0.051 0.000 0.666 195 D CB -0.802 39.973 40.800 -0.041 0.000 1.037 195 D HN 0.704 nan 8.370 nan 0.000 0.423 196 D N -1.056 119.301 120.400 -0.073 0.000 2.571 196 D HA 0.048 4.686 4.640 -0.004 0.000 0.239 196 D C -0.120 176.133 176.300 -0.079 0.000 1.267 196 D CA -0.421 53.537 54.000 -0.069 0.000 0.823 196 D CB 0.191 40.947 40.800 -0.074 0.000 1.056 196 D HN -0.096 nan 8.370 nan 0.000 0.494 197 D N 0.634 120.960 120.400 -0.124 0.000 2.533 197 D HA -0.049 4.589 4.640 -0.004 0.000 0.236 197 D C 0.532 176.740 176.300 -0.153 0.000 1.137 197 D CA 0.570 54.373 54.000 -0.330 0.000 0.867 197 D CB 0.099 40.656 40.800 -0.406 0.000 1.170 197 D HN 0.315 nan 8.370 nan 0.000 0.474 198 W N -1.305 120.008 121.300 0.021 0.000 2.303 198 W HA -0.289 4.370 4.660 -0.002 0.000 0.267 198 W C 0.795 177.321 176.519 0.011 0.000 1.054 198 W CA 0.497 57.859 57.345 0.029 0.000 0.501 198 W CB -2.616 26.840 29.460 -0.005 0.000 2.076 198 W HN 0.462 nan 8.180 nan 0.000 1.317 199 T N -2.857 111.790 114.554 0.154 0.000 2.912 199 T HA 0.569 4.916 4.350 -0.004 0.000 0.280 199 T C 1.078 175.871 174.700 0.155 0.000 0.989 199 T CA -0.245 61.940 62.100 0.142 0.000 0.995 199 T CB 1.712 70.663 68.868 0.139 0.000 1.077 199 T HN 0.130 nan 8.240 nan 0.000 0.531 200 R N 0.229 120.836 120.500 0.178 0.000 2.096 200 R HA 0.003 4.341 4.340 -0.004 0.000 0.235 200 R C 2.683 179.013 176.300 0.049 0.000 1.127 200 R CA 1.420 57.606 56.100 0.143 0.000 0.968 200 R CB -1.001 29.399 30.300 0.167 0.000 0.861 200 R HN 0.876 nan 8.270 nan 0.000 0.440 201 G N 0.820 109.643 108.800 0.037 0.000 2.440 201 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.218 201 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.218 201 G C 1.548 176.435 174.900 -0.022 0.000 1.154 201 G CA 0.800 45.896 45.100 -0.006 0.000 0.767 201 G HN 0.414 nan 8.290 nan 0.000 0.552 202 A N 1.089 123.895 122.820 -0.023 0.000 1.933 202 A HA 0.269 4.587 4.320 -0.004 0.000 0.218 202 A C 2.794 180.338 177.584 -0.066 0.000 1.175 202 A CA 2.205 54.203 52.037 -0.065 0.000 0.628 202 A CB -0.684 18.261 19.000 -0.092 0.000 0.814 202 A HN 0.765 nan 8.150 nan 0.000 0.444 203 A N -0.099 122.712 122.820 -0.014 0.000 1.898 203 A HA -0.131 4.187 4.320 -0.004 0.000 0.216 203 A C 2.221 179.790 177.584 -0.027 0.000 1.181 203 A CA 1.413 53.449 52.037 -0.000 0.000 0.620 203 A CB -0.428 18.604 19.000 0.053 0.000 0.819 203 A HN 0.563 nan 8.150 nan 0.000 0.442 204 R N -0.801 119.663 120.500 -0.060 0.000 2.073 204 R HA -0.136 4.201 4.340 -0.004 0.000 0.234 204 R C 2.515 178.606 176.300 -0.348 0.000 1.134 204 R CA 1.579 57.618 56.100 -0.102 0.000 0.952 204 R CB -0.386 29.847 30.300 -0.112 0.000 0.850 204 R HN 0.590 nan 8.270 nan 0.000 0.433 205 R N 0.956 121.168 120.500 -0.480 0.000 2.091 205 R HA -0.157 4.181 4.340 -0.004 0.000 0.238 205 R C 2.181 178.306 176.300 -0.292 0.000 1.136 205 R CA 1.681 57.356 56.100 -0.707 0.000 0.959 205 R CB -0.294 29.780 30.300 -0.377 0.000 0.856 205 R HN 0.259 nan 8.270 nan 0.000 0.437 206 A N 0.145 122.875 122.820 -0.151 0.000 1.933 206 A HA -0.083 4.235 4.320 -0.004 0.000 0.218 206 A C 2.346 179.929 177.584 -0.002 0.000 1.175 206 A CA 1.748 53.748 52.037 -0.061 0.000 0.628 206 A CB -1.131 17.840 19.000 -0.049 0.000 0.814 206 A HN 0.605 nan 8.150 nan 0.000 0.444 207 G N -1.401 107.423 108.800 0.040 0.000 2.403 207 G HA2 -0.144 3.813 3.960 -0.004 0.000 0.216 207 G HA3 -0.144 3.813 3.960 -0.004 0.000 0.216 207 G C 1.437 176.481 174.900 0.240 0.000 1.154 207 G CA 1.022 46.227 45.100 0.175 0.000 0.784 207 G HN 0.526 nan 8.290 nan 0.000 0.538 208 F N 1.724 121.662 119.950 -0.020 0.000 2.095 208 F HA -0.014 4.510 4.527 -0.004 0.000 0.298 208 F C 2.616 178.421 175.800 0.008 0.000 1.104 208 F CA 1.934 59.934 58.000 -0.001 0.000 1.232 208 F CB -0.119 38.702 39.000 -0.297 0.000 0.987 208 F HN 0.025 nan 8.300 nan 0.000 0.475 209 K N -0.030 120.323 120.400 -0.078 0.000 2.057 209 K HA -0.221 4.097 4.320 -0.004 0.000 0.207 209 K C 2.338 178.864 176.600 -0.123 0.000 1.049 209 K CA 1.611 57.802 56.287 -0.160 0.000 0.931 209 K CB -0.328 32.162 32.500 -0.016 0.000 0.714 209 K HN 0.281 nan 8.250 nan 0.000 0.440 210 R N 0.878 121.374 120.500 -0.007 0.000 2.081 210 R HA -0.118 4.220 4.340 -0.004 0.000 0.235 210 R C 2.216 178.597 176.300 0.136 0.000 1.131 210 R CA 1.386 57.525 56.100 0.064 0.000 0.960 210 R CB -0.204 30.138 30.300 0.071 0.000 0.856 210 R HN 0.181 nan 8.270 nan 0.000 0.436 211 A N 0.872 123.785 122.820 0.156 0.000 1.902 211 A HA -0.157 4.161 4.320 -0.004 0.000 0.217 211 A C 2.159 179.666 177.584 -0.128 0.000 1.181 211 A CA 1.434 53.462 52.037 -0.015 0.000 0.623 211 A CB -0.355 18.541 19.000 -0.172 0.000 0.818 211 A HN 0.284 nan 8.150 nan 0.000 0.443 212 M N -0.662 118.774 119.600 -0.273 0.000 2.132 212 M HA -0.082 4.396 4.480 -0.004 0.000 0.263 212 M C 2.219 178.436 176.300 -0.139 0.000 1.065 212 M CA 1.410 56.541 55.300 -0.281 0.000 1.122 212 M CB -1.208 31.093 32.600 -0.499 0.000 1.365 212 M HN 0.408 nan 8.290 nan 0.000 0.411 213 R N 0.245 120.683 120.500 -0.103 0.000 2.091 213 R HA -0.149 4.188 4.340 -0.004 0.000 0.238 213 R C 2.037 178.326 176.300 -0.018 0.000 1.136 213 R CA 1.381 57.454 56.100 -0.046 0.000 0.959 213 R CB -0.300 29.983 30.300 -0.028 0.000 0.856 213 R HN 0.538 nan 8.270 nan 0.000 0.437 214 E N 0.033 120.237 120.200 0.006 0.000 2.204 214 E HA -0.117 4.231 4.350 -0.004 0.000 0.194 214 E C 1.548 178.149 176.600 0.003 0.000 0.989 214 E CA 0.930 57.347 56.400 0.028 0.000 0.824 214 E CB 0.064 29.819 29.700 0.091 0.000 0.756 214 E HN 0.337 nan 8.360 nan 0.000 0.477 215 A N 0.127 122.933 122.820 -0.023 0.000 2.251 215 A HA 0.269 4.587 4.320 -0.004 0.000 0.209 215 A C 1.746 179.317 177.584 -0.022 0.000 1.187 215 A CA 0.744 52.763 52.037 -0.029 0.000 0.823 215 A CB -0.166 18.805 19.000 -0.049 0.000 0.846 215 A HN 0.314 nan 8.150 nan 0.000 0.486 216 G N -1.354 107.434 108.800 -0.020 0.000 2.162 216 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.260 216 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.260 216 G C 0.212 175.103 174.900 -0.014 0.000 0.976 216 G CA 0.625 45.718 45.100 -0.012 0.000 0.655 216 G HN 0.445 nan 8.290 nan 0.000 0.533 217 L N -0.625 120.580 121.223 -0.030 0.000 2.544 217 L HA 0.534 4.872 4.340 -0.004 0.000 0.256 217 L C 0.735 177.584 176.870 -0.035 0.000 1.097 217 L CA -1.212 53.612 54.840 -0.028 0.000 0.812 217 L CB 0.413 42.450 42.059 -0.036 0.000 1.440 217 L HN 0.070 nan 8.230 nan 0.000 0.496 218 N N 1.270 119.959 118.700 -0.019 0.000 2.415 218 N HA 0.167 4.905 4.740 -0.004 0.000 0.246 218 N C -1.894 173.609 175.510 -0.012 0.000 1.078 218 N CA -1.978 51.075 53.050 0.004 0.000 0.942 218 N CB 1.073 39.588 38.487 0.047 0.000 1.140 218 N HN 0.225 nan 8.380 nan 0.000 0.501 219 P HA 0.025 nan 4.420 nan 0.000 0.229 219 P C 0.493 177.867 177.300 0.123 0.000 1.160 219 P CA 0.919 64.007 63.100 -0.019 0.000 0.777 219 P CB -0.050 31.629 31.700 -0.035 0.000 0.814 220 D N -0.131 120.335 120.400 0.111 0.000 2.363 220 D HA -0.100 4.537 4.640 -0.004 0.000 0.226 220 D C 1.244 177.651 176.300 0.179 0.000 1.020 220 D CA 0.098 54.184 54.000 0.143 0.000 0.892 220 D CB -0.870 40.008 40.800 0.130 0.000 0.900 220 D HN 0.263 nan 8.370 nan 0.000 0.531 221 Q N 0.519 120.400 119.800 0.135 0.000 3.004 221 Q HA 0.285 4.623 4.340 -0.004 0.000 0.256 221 Q C -0.440 175.531 176.000 -0.049 0.000 1.387 221 Q CA -0.008 55.714 55.803 -0.136 0.000 0.962 221 Q CB -0.414 28.240 28.738 -0.141 0.000 1.676 221 Q HN 0.812 nan 8.270 nan 0.000 0.568 222 E N 0.745 120.969 120.200 0.040 0.000 2.390 222 E HA 0.488 4.836 4.350 -0.004 0.000 0.280 222 E C -1.448 175.235 176.600 0.137 0.000 0.992 222 E CA -0.933 55.504 56.400 0.061 0.000 0.790 222 E CB 1.021 30.780 29.700 0.099 0.000 1.248 222 E HN 0.108 nan 8.360 nan 0.000 0.447 223 I N 1.308 121.923 120.570 0.075 0.000 2.509 223 I HA 0.442 4.610 4.170 -0.004 0.000 0.293 223 I C -0.569 175.559 176.117 0.020 0.000 1.020 223 I CA -0.474 60.867 61.300 0.067 0.000 1.088 223 I CB 1.912 39.946 38.000 0.056 0.000 1.267 223 I HN 0.485 nan 8.210 nan 0.000 0.430 224 R N 6.876 127.387 120.500 0.018 0.000 2.534 224 R HA 0.892 5.230 4.340 -0.004 0.000 0.301 224 R C -1.138 175.151 176.300 -0.019 0.000 0.961 224 R CA -0.794 55.303 56.100 -0.004 0.000 0.871 224 R CB 2.112 32.413 30.300 0.003 0.000 1.170 224 R HN 0.639 nan 8.270 nan 0.000 0.446 225 L N -1.363 119.838 121.223 -0.037 0.000 2.654 225 L HA 0.859 5.197 4.340 -0.004 0.000 0.257 225 L C 0.271 177.109 176.870 -0.054 0.000 1.093 225 L CA -0.583 54.233 54.840 -0.040 0.000 0.903 225 L CB 1.465 43.501 42.059 -0.038 0.000 1.520 225 L HN 0.707 nan 8.230 nan 0.000 0.402 226 G N 0.414 109.183 108.800 -0.052 0.000 2.574 226 G HA2 0.218 4.176 3.960 -0.004 0.000 0.282 226 G HA3 0.218 4.176 3.960 -0.004 0.000 0.282 226 G C -0.185 174.669 174.900 -0.076 0.000 1.257 226 G CA 0.792 45.854 45.100 -0.063 0.000 0.956 226 G HN 2.165 nan 8.290 nan 0.000 0.560 227 A N -0.985 121.773 122.820 -0.104 0.000 2.609 227 A HA 0.854 5.172 4.320 -0.004 0.000 0.291 227 A C -3.135 174.317 177.584 -0.220 0.000 1.096 227 A CA -0.393 51.561 52.037 -0.138 0.000 0.684 227 A CB 1.312 20.240 19.000 -0.119 0.000 1.282 227 A HN 0.751 nan 8.150 nan 0.000 0.412 228 P HA 0.294 nan 4.420 nan 0.000 0.268 228 P C -2.543 174.332 177.300 -0.708 0.000 1.204 228 P CA -0.385 62.360 63.100 -0.591 0.000 0.768 228 P CB 0.029 31.198 31.700 -0.884 0.000 0.842 229 P HA 0.231 nan 4.420 nan 0.000 0.296 229 P C -0.654 176.541 177.300 -0.176 0.000 1.306 229 P CA -0.666 62.281 63.100 -0.254 0.000 0.818 229 P CB 0.683 32.342 31.700 -0.069 0.000 0.969 230 L N 2.806 123.934 121.223 -0.159 0.000 2.559 230 L HA 0.081 4.418 4.340 -0.004 0.000 0.282 230 L C 0.899 177.694 176.870 -0.124 0.000 1.232 230 L CA 1.224 55.985 54.840 -0.131 0.000 0.885 230 L CB -0.129 41.853 42.059 -0.128 0.000 1.131 230 L HN 0.572 nan 8.230 nan 0.000 0.498 231 S N 3.625 119.266 115.700 -0.099 0.000 2.745 231 S HA 0.486 4.954 4.470 -0.004 0.000 0.292 231 S C 1.371 175.935 174.600 -0.059 0.000 1.133 231 S CA -0.782 57.366 58.200 -0.087 0.000 0.998 231 S CB 0.758 63.919 63.200 -0.065 0.000 1.087 231 S HN 0.518 nan 8.310 nan 0.000 0.551 232 I N 0.764 121.313 120.570 -0.035 0.000 2.163 232 I HA -0.189 3.978 4.170 -0.004 0.000 0.243 232 I C 2.862 178.991 176.117 0.019 0.000 1.085 232 I CA 1.859 63.179 61.300 0.033 0.000 1.347 232 I CB -0.428 37.631 38.000 0.099 0.000 1.044 232 I HN 0.880 nan 8.210 nan 0.000 0.408 233 E N 0.997 121.198 120.200 0.001 0.000 2.118 233 E HA -0.278 4.070 4.350 -0.004 0.000 0.195 233 E C 1.652 178.239 176.600 -0.023 0.000 0.992 233 E CA 1.617 58.013 56.400 -0.008 0.000 0.804 233 E CB 0.051 29.744 29.700 -0.012 0.000 0.741 233 E HN 0.436 nan 8.360 nan 0.000 0.458 234 D N -0.540 119.839 120.400 -0.035 0.000 2.144 234 D HA -0.122 4.516 4.640 -0.004 0.000 0.199 234 D C 1.827 178.098 176.300 -0.048 0.000 0.984 234 D CA 1.252 55.225 54.000 -0.046 0.000 0.834 234 D CB -0.528 40.235 40.800 -0.062 0.000 0.955 234 D HN 0.364 nan 8.370 nan 0.000 0.465 235 G N 0.804 109.576 108.800 -0.046 0.000 2.422 235 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.218 235 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.218 235 G C 1.898 176.770 174.900 -0.046 0.000 1.146 235 G CA 0.586 45.656 45.100 -0.050 0.000 0.769 235 G HN 0.219 nan 8.290 nan 0.000 0.547 236 V N 1.579 121.471 119.914 -0.037 0.000 2.287 236 V HA -0.164 3.953 4.120 -0.004 0.000 0.248 236 V C 3.325 179.399 176.094 -0.035 0.000 1.053 236 V CA 2.093 64.370 62.300 -0.039 0.000 1.027 236 V CB -0.864 30.942 31.823 -0.029 0.000 0.646 236 V HN 0.465 nan 8.190 nan 0.000 0.447 237 A N -0.256 122.545 122.820 -0.031 0.000 1.972 237 A HA -0.037 4.281 4.320 -0.004 0.000 0.219 237 A C 2.332 179.898 177.584 -0.029 0.000 1.169 237 A CA 1.822 53.842 52.037 -0.028 0.000 0.635 237 A CB -0.588 18.396 19.000 -0.027 0.000 0.810 237 A HN 0.582 nan 8.150 nan 0.000 0.446 238 A N -0.319 122.480 122.820 -0.035 0.000 2.066 238 A HA 0.307 4.625 4.320 -0.004 0.000 0.218 238 A C 2.382 179.951 177.584 -0.025 0.000 1.157 238 A CA 1.504 53.521 52.037 -0.034 0.000 0.670 238 A CB -0.755 18.214 19.000 -0.052 0.000 0.804 238 A HN 0.916 nan 8.150 nan 0.000 0.453 239 A N 0.144 122.947 122.820 -0.029 0.000 1.865 239 A HA -0.219 4.099 4.320 -0.004 0.000 0.217 239 A C 1.934 179.512 177.584 -0.010 0.000 1.191 239 A CA 2.056 54.080 52.037 -0.023 0.000 0.623 239 A CB -0.528 18.453 19.000 -0.031 0.000 0.826 239 A HN 0.512 nan 8.150 nan 0.000 0.444 240 E N -0.403 119.790 120.200 -0.013 0.000 2.107 240 E HA -0.028 4.320 4.350 -0.004 0.000 0.191 240 E C 1.965 178.562 176.600 -0.006 0.000 0.982 240 E CA 0.646 57.040 56.400 -0.009 0.000 0.809 240 E CB -0.210 29.482 29.700 -0.013 0.000 0.756 240 E HN 0.607 nan 8.360 nan 0.000 0.459 241 L N 0.225 121.444 121.223 -0.007 0.000 2.017 241 L HA -0.206 4.132 4.340 -0.004 0.000 0.208 241 L C 2.237 179.116 176.870 0.015 0.000 1.073 241 L CA 1.102 55.940 54.840 -0.004 0.000 0.745 241 L CB -0.362 41.695 42.059 -0.004 0.000 0.894 241 L HN 0.228 nan 8.230 nan 0.000 0.432 242 I N -0.461 120.132 120.570 0.038 0.000 2.226 242 I HA -0.315 3.853 4.170 -0.004 0.000 0.245 242 I C 2.355 178.533 176.117 0.103 0.000 1.100 242 I CA 1.309 62.670 61.300 0.102 0.000 1.374 242 I CB -0.196 37.851 38.000 0.079 0.000 1.057 242 I HN 0.220 nan 8.210 nan 0.000 0.413 243 L N 0.144 121.398 121.223 0.052 0.000 2.217 243 L HA -0.192 4.146 4.340 -0.004 0.000 0.211 243 L C 2.640 179.517 176.870 0.013 0.000 1.107 243 L CA 1.002 55.868 54.840 0.044 0.000 0.783 243 L CB -0.513 41.562 42.059 0.026 0.000 0.919 243 L HN 0.389 nan 8.230 nan 0.000 0.442 244 Q N 0.127 119.920 119.800 -0.012 0.000 2.079 244 Q HA -0.201 4.137 4.340 -0.004 0.000 0.200 244 Q C 1.887 177.822 176.000 -0.109 0.000 0.974 244 Q CA 1.298 57.073 55.803 -0.046 0.000 0.840 244 Q CB 0.228 28.940 28.738 -0.043 0.000 0.898 244 Q HN 0.405 nan 8.270 nan 0.000 0.430 245 E N -0.506 119.594 120.200 -0.166 0.000 2.170 245 E HA -0.058 4.290 4.350 -0.004 0.000 0.191 245 E C -0.154 175.975 176.600 -0.784 0.000 0.981 245 E CA 0.746 56.871 56.400 -0.458 0.000 0.830 245 E CB 0.360 29.774 29.700 -0.477 0.000 0.775 245 E HN 0.381 nan 8.360 nan 0.000 0.470 246 Y N -0.600 119.716 120.300 0.026 0.000 2.544 246 Y HA 0.262 4.810 4.550 -0.004 0.000 0.347 246 Y C -1.931 173.988 175.900 0.032 0.000 1.089 246 Y CA -2.125 55.997 58.100 0.037 0.000 1.230 246 Y CB 1.457 39.948 38.460 0.051 0.000 1.101 246 Y HN -0.045 nan 8.280 nan 0.000 0.641 247 P HA -0.123 nan 4.420 nan 0.000 0.219 247 P C 0.491 177.843 177.300 0.087 0.000 1.146 247 P CA 1.604 64.745 63.100 0.068 0.000 0.808 247 P CB 0.422 32.143 31.700 0.035 0.000 0.779 248 D N -1.964 118.502 120.400 0.111 0.000 2.336 248 D HA 0.032 4.670 4.640 -0.004 0.000 0.228 248 D C 0.062 176.431 176.300 0.114 0.000 1.120 248 D CA 0.335 54.394 54.000 0.098 0.000 0.839 248 D CB -0.772 40.081 40.800 0.089 0.000 0.932 248 D HN 0.092 nan 8.370 nan 0.000 0.509 249 T N 1.687 116.321 114.554 0.133 0.000 2.934 249 T HA 0.006 4.353 4.350 -0.004 0.000 0.306 249 T C 1.007 175.773 174.700 0.110 0.000 1.042 249 T CA 0.155 62.328 62.100 0.121 0.000 1.145 249 T CB 0.880 69.817 68.868 0.115 0.000 0.982 249 T HN 0.213 nan 8.240 nan 0.000 0.544 250 D N -0.261 120.221 120.400 0.135 0.000 2.433 250 D HA 0.157 4.795 4.640 -0.004 0.000 0.211 250 D C 0.233 176.631 176.300 0.163 0.000 1.114 250 D CA -0.254 53.857 54.000 0.184 0.000 0.837 250 D CB -0.060 40.894 40.800 0.257 0.000 0.984 250 D HN 0.411 nan 8.370 nan 0.000 0.505 251 C N 0.753 120.089 119.300 0.059 0.000 3.046 251 C HA 0.608 5.066 4.460 -0.004 0.000 0.388 251 C C -1.697 173.272 174.990 -0.035 0.000 1.041 251 C CA -0.848 58.112 59.018 -0.097 0.000 1.241 251 C CB 0.136 27.667 27.740 -0.349 0.000 1.638 251 C HN 0.252 nan 8.230 nan 0.000 0.539 252 I N 5.912 126.454 120.570 -0.047 0.000 2.389 252 I HA 0.386 4.554 4.170 -0.004 0.000 0.288 252 I C -0.737 175.388 176.117 0.013 0.000 0.999 252 I CA -0.355 60.927 61.300 -0.030 0.000 1.129 252 I CB 1.321 39.290 38.000 -0.052 0.000 1.288 252 I HN 0.506 nan 8.210 nan 0.000 0.444 253 F N 7.286 127.117 119.950 -0.198 0.000 2.385 253 F HA 0.485 5.009 4.527 -0.004 0.000 0.360 253 F C -0.150 175.324 175.800 -0.543 0.000 1.122 253 F CA -1.404 56.472 58.000 -0.207 0.000 1.090 253 F CB 0.490 39.493 39.000 0.005 0.000 1.150 253 F HN 0.377 nan 8.300 nan 0.000 0.472 254 C N 5.776 124.898 119.300 -0.297 0.000 2.364 254 C HA 0.303 4.761 4.460 -0.004 0.000 0.356 254 C C 1.888 176.501 174.990 -0.629 0.000 1.201 254 C CA -0.790 57.889 59.018 -0.565 0.000 2.227 254 C CB 1.294 28.903 27.740 -0.218 0.000 2.387 254 C HN 0.826 nan 8.230 nan 0.000 0.546 255 V N 2.271 121.805 119.914 -0.634 0.000 2.594 255 V HA -0.019 4.099 4.120 -0.004 0.000 0.253 255 V C 0.992 177.037 176.094 -0.081 0.000 1.069 255 V CA 2.483 64.592 62.300 -0.318 0.000 1.082 255 V CB -0.210 31.511 31.823 -0.170 0.000 0.680 255 V HN 1.053 nan 8.190 nan 0.000 0.469 256 S N -2.634 113.054 115.700 -0.018 0.000 2.656 256 S HA 0.333 4.800 4.470 -0.004 0.000 0.273 256 S C 0.071 174.750 174.600 0.130 0.000 1.168 256 S CA -0.146 58.153 58.200 0.165 0.000 0.817 256 S CB 1.213 64.474 63.200 0.101 0.000 1.146 256 S HN 0.104 nan 8.310 nan 0.000 0.475 257 D N 0.678 121.218 120.400 0.233 0.000 2.264 257 D HA -0.021 4.616 4.640 -0.004 0.000 0.208 257 D C 1.791 178.131 176.300 0.065 0.000 0.966 257 D CA 1.150 55.260 54.000 0.183 0.000 0.864 257 D CB -0.219 40.762 40.800 0.301 0.000 0.933 257 D HN 0.390 nan 8.370 nan 0.000 0.499 258 M N 0.578 120.129 119.600 -0.082 0.000 2.059 258 M HA -0.065 4.413 4.480 -0.004 0.000 0.259 258 M C -0.746 175.552 176.300 -0.004 0.000 1.072 258 M CA 1.375 56.611 55.300 -0.106 0.000 1.117 258 M CB -2.543 29.902 32.600 -0.257 0.000 1.320 258 M HN -0.009 nan 8.290 nan 0.000 0.408 259 P HA -0.059 nan 4.420 nan 0.000 0.218 259 P C 1.296 178.590 177.300 -0.011 0.000 1.149 259 P CA 2.024 65.102 63.100 -0.038 0.000 0.817 259 P CB -0.240 31.404 31.700 -0.092 0.000 0.785 260 A N -0.118 122.708 122.820 0.011 0.000 1.883 260 A HA -0.213 4.105 4.320 -0.004 0.000 0.217 260 A C 2.166 179.786 177.584 0.061 0.000 1.186 260 A CA 1.559 53.614 52.037 0.030 0.000 0.624 260 A CB -1.912 17.129 19.000 0.068 0.000 0.822 260 A HN 0.146 nan 8.150 nan 0.000 0.444 261 F N 1.031 120.968 119.950 -0.022 0.000 2.095 261 F HA -0.056 4.469 4.527 -0.004 0.000 0.298 261 F C 2.348 178.134 175.800 -0.022 0.000 1.104 261 F CA 1.657 59.649 58.000 -0.014 0.000 1.232 261 F CB -0.668 38.326 39.000 -0.010 0.000 0.987 261 F HN 0.210 nan 8.300 nan 0.000 0.475 262 G N 0.305 109.137 108.800 0.054 0.000 2.418 262 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.217 262 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.217 262 G C 1.592 176.424 174.900 -0.113 0.000 1.158 262 G CA 0.918 45.994 45.100 -0.039 0.000 0.771 262 G HN 0.423 nan 8.290 nan 0.000 0.545 263 L N 0.209 121.380 121.223 -0.086 0.000 2.012 263 L HA 0.003 4.341 4.340 -0.004 0.000 0.210 263 L C 2.561 179.361 176.870 -0.116 0.000 1.073 263 L CA 1.700 56.488 54.840 -0.085 0.000 0.748 263 L CB -0.623 41.395 42.059 -0.068 0.000 0.891 263 L HN 0.196 nan 8.230 nan 0.000 0.431 264 L N -0.953 120.177 121.223 -0.156 0.000 2.042 264 L HA -0.215 4.123 4.340 -0.004 0.000 0.210 264 L C 2.732 179.463 176.870 -0.231 0.000 1.076 264 L CA 2.214 56.944 54.840 -0.184 0.000 0.749 264 L CB -1.121 40.816 42.059 -0.204 0.000 0.893 264 L HN 0.517 nan 8.230 nan 0.000 0.432 265 S N -0.975 114.517 115.700 -0.347 0.000 2.370 265 S HA -0.261 4.206 4.470 -0.004 0.000 0.226 265 S C 2.286 176.792 174.600 -0.157 0.000 1.033 265 S CA 1.502 59.523 58.200 -0.299 0.000 1.011 265 S CB -0.358 62.631 63.200 -0.352 0.000 0.852 265 S HN 0.521 nan 8.310 nan 0.000 0.457 266 R N 0.837 121.262 120.500 -0.126 0.000 2.093 266 R HA 0.246 4.584 4.340 -0.004 0.000 0.224 266 R C 2.230 178.493 176.300 -0.063 0.000 1.101 266 R CA 1.307 57.360 56.100 -0.077 0.000 0.979 266 R CB -0.925 29.338 30.300 -0.061 0.000 0.877 266 R HN 0.513 nan 8.270 nan 0.000 0.441 267 L N 0.359 121.542 121.223 -0.067 0.000 2.046 267 L HA -0.153 4.185 4.340 -0.004 0.000 0.208 267 L C 2.315 179.158 176.870 -0.045 0.000 1.077 267 L CA 1.635 56.447 54.840 -0.047 0.000 0.747 267 L CB -0.434 41.599 42.059 -0.043 0.000 0.896 267 L HN 0.158 nan 8.230 nan 0.000 0.432 268 K N -0.549 119.814 120.400 -0.061 0.000 2.063 268 K HA -0.189 4.129 4.320 -0.004 0.000 0.208 268 K C 2.428 179.004 176.600 -0.040 0.000 1.048 268 K CA 1.655 57.912 56.287 -0.051 0.000 0.928 268 K CB -0.276 32.184 32.500 -0.066 0.000 0.713 268 K HN 0.146 nan 8.250 nan 0.000 0.442 269 S N 1.649 117.321 115.700 -0.047 0.000 2.368 269 S HA -0.117 4.351 4.470 -0.004 0.000 0.225 269 S C 1.881 176.466 174.600 -0.025 0.000 1.030 269 S CA 1.315 59.494 58.200 -0.035 0.000 0.999 269 S CB -0.244 62.933 63.200 -0.038 0.000 0.844 269 S HN 0.418 nan 8.310 nan 0.000 0.459 270 I N -2.093 118.463 120.570 -0.025 0.000 3.684 270 I HA 0.402 4.570 4.170 -0.004 0.000 0.304 270 I C 1.208 177.317 176.117 -0.013 0.000 1.278 270 I CA 0.527 61.816 61.300 -0.017 0.000 1.272 270 I CB -0.585 37.405 38.000 -0.016 0.000 1.029 270 I HN 0.398 nan 8.210 nan 0.000 0.458 271 G N 1.702 110.493 108.800 -0.015 0.000 2.149 271 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.235 271 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.235 271 G C 0.011 174.908 174.900 -0.006 0.000 1.018 271 G CA 0.111 45.205 45.100 -0.010 0.000 0.728 271 G HN 0.302 nan 8.290 nan 0.000 0.508 272 V N 0.948 120.857 119.914 -0.008 0.000 2.461 272 V HA 0.641 4.759 4.120 -0.004 0.000 0.275 272 V C 1.072 177.165 176.094 -0.001 0.000 1.047 272 V CA -0.112 62.187 62.300 -0.001 0.000 0.955 272 V CB 1.314 33.137 31.823 -0.001 0.000 0.988 272 V HN 1.137 nan 8.190 nan 0.000 0.471 273 A N 5.768 128.592 122.820 0.007 0.000 2.451 273 A HA 0.536 4.854 4.320 -0.004 0.000 0.266 273 A C -0.272 177.320 177.584 0.014 0.000 1.119 273 A CA -0.130 51.913 52.037 0.009 0.000 0.786 273 A CB 0.148 19.157 19.000 0.015 0.000 1.061 273 A HN 0.685 nan 8.150 nan 0.000 0.503 274 V N 6.036 125.955 119.914 0.008 0.000 2.384 274 V HA 0.387 4.505 4.120 -0.004 0.000 0.287 274 V C -1.622 174.484 176.094 0.020 0.000 1.020 274 V CA -0.825 61.482 62.300 0.012 0.000 0.850 274 V CB 1.872 33.690 31.823 -0.007 0.000 0.987 274 V HN 0.893 nan 8.190 nan 0.000 0.436 275 P HA 0.208 nan 4.420 nan 0.000 0.266 275 P C 0.616 177.962 177.300 0.078 0.000 1.381 275 P CA -0.007 63.129 63.100 0.059 0.000 0.940 275 P CB 0.776 32.525 31.700 0.082 0.000 1.435 276 E N 0.188 120.421 120.200 0.054 0.000 2.110 276 E HA -0.174 4.174 4.350 -0.004 0.000 0.193 276 E C 2.127 178.761 176.600 0.056 0.000 0.988 276 E CA 1.275 57.705 56.400 0.051 0.000 0.804 276 E CB -0.192 29.527 29.700 0.032 0.000 0.745 276 E HN 0.374 nan 8.360 nan 0.000 0.458 277 Q N -0.274 119.557 119.800 0.051 0.000 2.263 277 Q HA 0.095 4.433 4.340 -0.004 0.000 0.196 277 Q C -0.305 175.740 176.000 0.075 0.000 0.965 277 Q CA 0.567 56.403 55.803 0.055 0.000 0.851 277 Q CB 0.800 29.561 28.738 0.038 0.000 0.948 277 Q HN 0.059 nan 8.270 nan 0.000 0.516 278 V N 1.510 121.460 119.914 0.060 0.000 2.487 278 V HA 0.343 4.461 4.120 -0.004 0.000 0.298 278 V C -0.563 175.553 176.094 0.036 0.000 1.028 278 V CA -0.641 61.691 62.300 0.054 0.000 0.860 278 V CB 1.697 33.538 31.823 0.030 0.000 0.991 278 V HN 0.160 nan 8.190 nan 0.000 0.427 279 S N 3.112 118.824 115.700 0.020 0.000 2.610 279 S HA 0.680 5.148 4.470 -0.004 0.000 0.273 279 S C -0.298 174.252 174.600 -0.083 0.000 1.274 279 S CA -0.471 57.698 58.200 -0.051 0.000 1.023 279 S CB 1.680 64.761 63.200 -0.198 0.000 0.962 279 S HN 0.499 nan 8.310 nan 0.000 0.523 280 V N 2.830 122.704 119.914 -0.066 0.000 2.531 280 V HA 0.563 4.681 4.120 -0.004 0.000 0.301 280 V C -0.754 175.322 176.094 -0.030 0.000 1.034 280 V CA -0.561 61.713 62.300 -0.043 0.000 0.865 280 V CB 1.802 33.610 31.823 -0.025 0.000 0.995 280 V HN 0.651 nan 8.190 nan 0.000 0.424 281 V N 3.396 123.313 119.914 0.005 0.000 2.709 281 V HA 0.902 5.019 4.120 -0.004 0.000 0.308 281 V C 0.524 176.735 176.094 0.196 0.000 1.062 281 V CA 0.023 62.347 62.300 0.041 0.000 0.901 281 V CB 1.799 33.575 31.823 -0.078 0.000 1.003 281 V HN 0.962 nan 8.190 nan 0.000 0.425 282 G N 1.869 110.784 108.800 0.191 0.000 3.122 282 G HA2 0.804 4.762 3.960 -0.004 0.000 0.180 282 G HA3 0.804 4.762 3.960 -0.004 0.000 0.180 282 G C -1.703 173.452 174.900 0.424 0.000 1.279 282 G CA -0.584 44.678 45.100 0.269 0.000 0.987 282 G HN 0.530 nan 8.290 nan 0.000 0.589 283 F N -1.508 118.580 119.950 0.230 0.000 2.604 283 F HA 0.506 5.031 4.527 -0.004 0.000 0.316 283 F C 0.592 176.554 175.800 0.271 0.000 1.136 283 F CA 0.676 58.830 58.000 0.255 0.000 0.989 283 F CB 2.030 41.200 39.000 0.284 0.000 1.258 283 F HN 1.213 nan 8.300 nan 0.000 0.451 284 G N 3.673 112.589 108.800 0.193 0.000 2.253 284 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.209 284 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.209 284 G C 0.257 175.053 174.900 -0.174 0.000 0.997 284 G CA 0.007 45.177 45.100 0.117 0.000 0.640 284 G HN 1.479 nan 8.290 nan 0.000 0.496 285 N N -0.539 118.107 118.700 -0.090 0.000 2.705 285 N HA -0.170 4.567 4.740 -0.004 0.000 0.255 285 N C 0.145 175.583 175.510 -0.118 0.000 1.008 285 N CA 1.104 54.097 53.050 -0.095 0.000 0.742 285 N CB -1.687 36.722 38.487 -0.130 0.000 0.906 285 N HN 0.599 nan 8.380 nan 0.000 0.541 286 F N 0.441 120.404 119.950 0.022 0.000 2.435 286 F HA 0.169 4.693 4.527 -0.004 0.000 0.316 286 F C 2.144 177.933 175.800 -0.017 0.000 1.220 286 F CA -0.078 57.902 58.000 -0.034 0.000 1.241 286 F CB 0.382 39.317 39.000 -0.108 0.000 1.234 286 F HN 0.152 nan 8.300 nan 0.000 0.569 287 E N 0.390 120.719 120.200 0.215 0.000 2.085 287 E HA -0.185 4.163 4.350 -0.004 0.000 0.194 287 E C 2.195 178.907 176.600 0.186 0.000 0.994 287 E CA 1.890 58.414 56.400 0.207 0.000 0.801 287 E CB -0.363 29.469 29.700 0.220 0.000 0.743 287 E HN 0.585 nan 8.360 nan 0.000 0.453 288 V N 0.419 120.367 119.914 0.056 0.000 2.568 288 V HA -0.256 3.862 4.120 -0.004 0.000 0.253 288 V C 2.403 178.529 176.094 0.053 0.000 1.072 288 V CA 2.034 64.282 62.300 -0.086 0.000 1.084 288 V CB -1.032 30.509 31.823 -0.470 0.000 0.676 288 V HN 0.246 nan 8.190 nan 0.000 0.469 289 S N 0.650 116.392 115.700 0.071 0.000 2.423 289 S HA -0.112 4.356 4.470 -0.004 0.000 0.231 289 S C 2.077 176.644 174.600 -0.055 0.000 1.014 289 S CA 1.264 59.499 58.200 0.058 0.000 0.965 289 S CB -0.529 62.706 63.200 0.058 0.000 0.785 289 S HN 0.657 nan 8.310 nan 0.000 0.495 290 R N -0.827 119.545 120.500 -0.213 0.000 2.254 290 R HA 0.306 4.644 4.340 -0.004 0.000 0.195 290 R C 0.521 176.360 176.300 -0.768 0.000 0.957 290 R CA 0.640 56.410 56.100 -0.551 0.000 1.024 290 R CB -0.016 29.788 30.300 -0.827 0.000 0.952 290 R HN 0.492 nan 8.270 nan 0.000 0.484 291 F N -0.441 119.537 119.950 0.047 0.000 2.728 291 F HA 0.392 4.917 4.527 -0.004 0.000 0.314 291 F C 0.937 176.802 175.800 0.107 0.000 1.094 291 F CA -0.817 57.214 58.000 0.052 0.000 1.217 291 F CB 0.088 39.098 39.000 0.017 0.000 1.056 291 F HN -0.141 nan 8.300 nan 0.000 0.577 292 A N 0.103 123.083 122.820 0.268 0.000 2.386 292 A HA 0.457 4.775 4.320 -0.004 0.000 0.246 292 A C 0.458 178.143 177.584 0.168 0.000 1.089 292 A CA 0.072 52.304 52.037 0.325 0.000 0.790 292 A CB 0.154 19.392 19.000 0.397 0.000 1.042 292 A HN 0.102 nan 8.150 nan 0.000 0.497 293 S N 1.630 117.404 115.700 0.122 0.000 2.707 293 S HA 0.597 5.065 4.470 -0.004 0.000 0.312 293 S C -2.602 172.014 174.600 0.026 0.000 1.116 293 S CA -1.423 56.817 58.200 0.066 0.000 1.078 293 S CB 0.834 64.073 63.200 0.064 0.000 0.997 293 S HN 0.603 nan 8.310 nan 0.000 0.477 294 P HA 0.212 nan 4.420 nan 0.000 0.274 294 P C -0.529 176.794 177.300 0.038 0.000 1.246 294 P CA -0.409 62.709 63.100 0.030 0.000 0.795 294 P CB 0.497 32.210 31.700 0.022 0.000 1.006 295 E N 0.370 120.586 120.200 0.026 0.000 2.398 295 E HA 0.147 4.495 4.350 -0.004 0.000 0.263 295 E C -0.069 176.539 176.600 0.013 0.000 1.046 295 E CA -0.079 56.326 56.400 0.008 0.000 0.908 295 E CB 0.282 29.960 29.700 -0.037 0.000 0.963 295 E HN 0.364 nan 8.360 nan 0.000 0.431 296 I N 2.401 122.983 120.570 0.020 0.000 2.304 296 I HA 0.047 4.215 4.170 -0.004 0.000 0.291 296 I C 0.236 176.349 176.117 -0.006 0.000 1.018 296 I CA -0.359 60.957 61.300 0.028 0.000 1.260 296 I CB 1.264 39.309 38.000 0.075 0.000 1.390 296 I HN 0.353 nan 8.210 nan 0.000 0.475 297 S N 4.154 119.846 115.700 -0.015 0.000 2.558 297 S HA 0.172 4.640 4.470 -0.004 0.000 0.291 297 S C 0.182 174.729 174.600 -0.089 0.000 1.306 297 S CA 0.129 58.291 58.200 -0.064 0.000 1.056 297 S CB 0.708 63.891 63.200 -0.028 0.000 0.836 297 S HN 0.787 nan 8.310 nan 0.000 0.504 298 T N 0.991 115.435 114.554 -0.183 0.000 2.693 298 T HA 0.420 4.767 4.350 -0.004 0.000 0.304 298 T C -1.737 172.776 174.700 -0.313 0.000 1.471 298 T CA -0.588 61.421 62.100 -0.153 0.000 0.993 298 T CB 0.815 69.638 68.868 -0.075 0.000 1.554 298 T HN 0.279 nan 8.240 nan 0.000 0.496 299 V N 2.891 122.571 119.914 -0.391 0.000 2.328 299 V HA 0.557 4.674 4.120 -0.004 0.000 0.278 299 V C 0.341 176.120 176.094 -0.525 0.000 1.021 299 V CA -0.718 61.215 62.300 -0.612 0.000 0.838 299 V CB 0.986 32.111 31.823 -1.164 0.000 0.999 299 V HN 0.737 nan 8.190 nan 0.000 0.447 300 R N 4.117 124.381 120.500 -0.393 0.000 2.308 300 R HA 0.660 4.998 4.340 -0.004 0.000 0.305 300 R C -0.410 175.710 176.300 -0.300 0.000 1.053 300 R CA -0.279 55.649 56.100 -0.287 0.000 0.957 300 R CB 1.381 31.549 30.300 -0.219 0.000 1.022 300 R HN 0.673 nan 8.270 nan 0.000 0.461 301 V N -0.264 119.510 119.914 -0.234 0.000 3.181 301 V HA 0.542 4.660 4.120 -0.004 0.000 0.314 301 V C -0.814 175.230 176.094 -0.084 0.000 1.173 301 V CA -0.851 61.346 62.300 -0.171 0.000 1.052 301 V CB 2.024 33.839 31.823 -0.013 0.000 1.123 301 V HN 0.753 nan 8.190 nan 0.000 0.454 302 D N 0.839 121.222 120.400 -0.028 0.000 2.443 302 D HA 0.474 5.112 4.640 -0.004 0.000 0.281 302 D C -2.006 174.308 176.300 0.024 0.000 1.210 302 D CA -1.756 52.234 54.000 -0.016 0.000 0.875 302 D CB 1.761 42.532 40.800 -0.049 0.000 1.125 302 D HN 0.369 nan 8.370 nan 0.000 0.503 303 P HA -0.045 nan 4.420 nan 0.000 0.218 303 P C 1.926 179.332 177.300 0.176 0.000 1.149 303 P CA 0.506 63.806 63.100 0.334 0.000 0.817 303 P CB 0.719 32.710 31.700 0.485 0.000 0.785 304 I N -0.070 120.569 120.570 0.115 0.000 2.208 304 I HA -0.256 3.911 4.170 -0.004 0.000 0.245 304 I C 2.456 178.593 176.117 0.032 0.000 1.097 304 I CA 1.646 62.992 61.300 0.076 0.000 1.363 304 I CB -0.857 37.177 38.000 0.057 0.000 1.051 304 I HN -0.072 nan 8.210 nan 0.000 0.413 305 A N 1.033 123.853 122.820 -0.001 0.000 1.930 305 A HA -0.142 4.176 4.320 -0.004 0.000 0.217 305 A C 2.309 179.851 177.584 -0.071 0.000 1.175 305 A CA 1.254 53.271 52.037 -0.033 0.000 0.627 305 A CB -0.689 18.286 19.000 -0.042 0.000 0.815 305 A HN 0.362 nan 8.150 nan 0.000 0.443 306 I N -0.324 120.165 120.570 -0.135 0.000 2.163 306 I HA -0.237 3.931 4.170 -0.004 0.000 0.243 306 I C 2.709 178.763 176.117 -0.104 0.000 1.085 306 I CA 1.430 62.589 61.300 -0.236 0.000 1.347 306 I CB -0.971 36.661 38.000 -0.614 0.000 1.044 306 I HN 0.420 nan 8.210 nan 0.000 0.408 307 G N 0.671 109.467 108.800 -0.007 0.000 2.418 307 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.217 307 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.217 307 G C 1.855 176.763 174.900 0.014 0.000 1.158 307 G CA 0.301 45.427 45.100 0.043 0.000 0.771 307 G HN 0.290 nan 8.290 nan 0.000 0.545 308 R N 0.138 120.641 120.500 0.005 0.000 2.075 308 R HA -0.012 4.325 4.340 -0.004 0.000 0.232 308 R C 2.501 178.788 176.300 -0.021 0.000 1.126 308 R CA 1.139 57.237 56.100 -0.004 0.000 0.963 308 R CB -0.234 30.065 30.300 -0.002 0.000 0.858 308 R HN 0.326 nan 8.270 nan 0.000 0.435 309 E N -0.005 120.173 120.200 -0.037 0.000 2.110 309 E HA -0.125 4.223 4.350 -0.004 0.000 0.193 309 E C 1.952 178.520 176.600 -0.053 0.000 0.988 309 E CA 1.439 57.811 56.400 -0.047 0.000 0.804 309 E CB -0.126 29.540 29.700 -0.057 0.000 0.745 309 E HN 0.308 nan 8.360 nan 0.000 0.458 310 T N 0.295 114.819 114.554 -0.049 0.000 2.777 310 T HA -0.094 4.254 4.350 -0.004 0.000 0.266 310 T C 1.868 176.544 174.700 -0.040 0.000 1.040 310 T CA 1.354 63.427 62.100 -0.045 0.000 1.141 310 T CB -0.474 68.379 68.868 -0.024 0.000 0.868 310 T HN 0.350 nan 8.240 nan 0.000 0.444 311 G N 0.946 109.732 108.800 -0.023 0.000 2.421 311 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.216 311 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.216 311 G C 1.919 176.799 174.900 -0.033 0.000 1.171 311 G CA 1.027 46.116 45.100 -0.018 0.000 0.775 311 G HN 0.473 nan 8.290 nan 0.000 0.543 312 S N 0.313 115.992 115.700 -0.035 0.000 2.370 312 S HA -0.142 4.326 4.470 -0.004 0.000 0.226 312 S C 2.197 176.759 174.600 -0.064 0.000 1.033 312 S CA 1.304 59.479 58.200 -0.042 0.000 1.011 312 S CB -0.331 62.847 63.200 -0.036 0.000 0.852 312 S HN 0.303 nan 8.310 nan 0.000 0.457 313 L N 2.009 123.181 121.223 -0.085 0.000 1.989 313 L HA -0.055 4.283 4.340 -0.004 0.000 0.211 313 L C 1.938 178.717 176.870 -0.151 0.000 1.071 313 L CA 1.682 56.441 54.840 -0.135 0.000 0.749 313 L CB -0.695 41.262 42.059 -0.170 0.000 0.890 313 L HN 0.287 nan 8.230 nan 0.000 0.431 314 I N -0.793 119.704 120.570 -0.122 0.000 2.151 314 I HA -0.361 3.807 4.170 -0.004 0.000 0.243 314 I C 2.457 178.526 176.117 -0.081 0.000 1.080 314 I CA 1.674 62.911 61.300 -0.104 0.000 1.339 314 I CB -0.407 37.552 38.000 -0.068 0.000 1.039 314 I HN 0.307 nan 8.210 nan 0.000 0.409 315 L N -0.033 121.153 121.223 -0.061 0.000 2.083 315 L HA -0.186 4.152 4.340 -0.004 0.000 0.209 315 L C 2.786 179.626 176.870 -0.050 0.000 1.083 315 L CA 1.255 56.068 54.840 -0.046 0.000 0.752 315 L CB -0.618 41.422 42.059 -0.033 0.000 0.899 315 L HN 0.213 nan 8.230 nan 0.000 0.433 316 R N 0.184 120.647 120.500 -0.062 0.000 2.073 316 R HA -0.151 4.187 4.340 -0.004 0.000 0.234 316 R C 2.284 178.545 176.300 -0.064 0.000 1.134 316 R CA 1.266 57.330 56.100 -0.060 0.000 0.952 316 R CB -0.487 29.772 30.300 -0.069 0.000 0.850 316 R HN 0.326 nan 8.270 nan 0.000 0.433 317 L N 0.580 121.749 121.223 -0.089 0.000 2.141 317 L HA -0.136 4.202 4.340 -0.004 0.000 0.209 317 L C 1.956 178.795 176.870 -0.053 0.000 1.094 317 L CA 1.000 55.791 54.840 -0.081 0.000 0.763 317 L CB -0.150 41.834 42.059 -0.125 0.000 0.908 317 L HN 0.196 nan 8.230 nan 0.000 0.437 318 L N -1.543 119.649 121.223 -0.052 0.000 2.640 318 L HA 0.119 4.457 4.340 -0.004 0.000 0.230 318 L C 0.832 177.683 176.870 -0.032 0.000 1.123 318 L CA -0.412 54.404 54.840 -0.041 0.000 0.900 318 L CB -0.199 41.833 42.059 -0.045 0.000 1.146 318 L HN 0.155 nan 8.230 nan 0.000 0.484 329 Q N 1.996 121.804 119.800 0.013 0.000 2.282 329 Q HA 0.524 4.862 4.340 -0.004 0.000 0.260 329 Q C -1.177 174.613 176.000 -0.351 0.000 0.964 329 Q CA -0.665 55.069 55.803 -0.114 0.000 0.880 329 Q CB 1.728 30.463 28.738 -0.005 0.000 1.286 329 Q HN 0.728 nan 8.270 nan 0.000 0.445 330 H N 2.944 122.048 119.070 0.056 0.000 2.762 330 H HA 0.392 4.945 4.556 -0.004 0.000 0.310 330 H C -0.683 174.654 175.328 0.014 0.000 1.004 330 H CA -0.349 55.715 56.048 0.027 0.000 1.267 330 H CB 0.567 30.333 29.762 0.008 0.000 1.437 330 H HN 0.496 nan 8.280 nan 0.000 0.498 331 I N 2.869 123.492 120.570 0.090 0.000 2.354 331 I HA 0.153 4.321 4.170 -0.004 0.000 0.292 331 I C 0.298 176.440 176.117 0.041 0.000 0.989 331 I CA -0.324 61.001 61.300 0.041 0.000 1.188 331 I CB 1.564 39.563 38.000 -0.001 0.000 1.342 331 I HN 0.320 nan 8.210 nan 0.000 0.457 332 T N 7.028 121.610 114.554 0.046 0.000 2.794 332 T HA 0.476 4.824 4.350 -0.004 0.000 0.280 332 T C -0.275 174.455 174.700 0.049 0.000 0.987 332 T CA -0.508 61.630 62.100 0.065 0.000 0.993 332 T CB 1.175 70.086 68.868 0.071 0.000 0.939 332 T HN 0.173 nan 8.240 nan 0.000 0.449 333 L N 5.303 126.572 121.223 0.077 0.000 2.337 333 L HA 0.375 4.713 4.340 -0.004 0.000 0.269 333 L C -2.444 174.442 176.870 0.027 0.000 1.018 333 L CA -2.298 52.562 54.840 0.033 0.000 0.876 333 L CB 0.620 42.676 42.059 -0.004 0.000 1.236 333 L HN 0.356 nan 8.230 nan 0.000 0.436 334 P HA 0.234 nan 4.420 nan 0.000 0.271 334 P C -2.238 174.963 177.300 -0.164 0.000 1.226 334 P CA -0.757 62.312 63.100 -0.051 0.000 0.765 334 P CB 0.134 31.818 31.700 -0.027 0.000 0.835 335 P HA 0.165 nan 4.420 nan 0.000 0.272 335 P C -0.829 176.321 177.300 -0.251 0.000 1.240 335 P CA -0.085 62.780 63.100 -0.391 0.000 0.791 335 P CB 0.541 31.886 31.700 -0.591 0.000 0.978 336 V N 1.874 121.630 119.914 -0.264 0.000 2.540 336 V HA 0.264 4.381 4.120 -0.004 0.000 0.302 336 V C 0.033 175.952 176.094 -0.292 0.000 1.035 336 V CA -0.739 61.433 62.300 -0.214 0.000 0.873 336 V CB 1.496 33.218 31.823 -0.169 0.000 0.992 336 V HN 0.348 nan 8.190 nan 0.000 0.428 337 L N 4.566 125.609 121.223 -0.299 0.000 2.361 337 L HA 0.404 4.742 4.340 -0.004 0.000 0.278 337 L C 0.219 176.672 176.870 -0.694 0.000 1.113 337 L CA -0.033 54.489 54.840 -0.531 0.000 0.849 337 L CB 0.360 42.118 42.059 -0.502 0.000 1.155 337 L HN 0.563 nan 8.230 nan 0.000 0.452 338 E N 4.268 124.036 120.200 -0.720 0.000 2.102 338 E HA 0.320 4.668 4.350 -0.004 0.000 0.263 338 E C -1.067 175.205 176.600 -0.546 0.000 0.894 338 E CA -0.414 55.688 56.400 -0.497 0.000 0.746 338 E CB 1.224 30.749 29.700 -0.291 0.000 1.129 338 E HN 0.196 nan 8.360 nan 0.000 0.416 339 F N 2.498 122.408 119.950 -0.067 0.000 2.411 339 F HA 0.412 4.937 4.527 -0.004 0.000 0.355 339 F C 1.069 176.844 175.800 -0.040 0.000 1.117 339 F CA -0.394 57.574 58.000 -0.053 0.000 1.139 339 F CB 0.908 39.886 39.000 -0.037 0.000 1.120 339 F HN 0.055 nan 8.300 nan 0.000 0.493 340 R N 2.896 123.466 120.500 0.117 0.000 2.905 340 R HA 0.385 4.723 4.340 -0.004 0.000 0.260 340 R C -2.111 174.227 176.300 0.063 0.000 1.086 340 R CA -1.885 54.249 56.100 0.056 0.000 0.978 340 R CB 0.771 31.071 30.300 0.001 0.000 1.215 340 R HN 0.149 nan 8.270 nan 0.000 0.480 341 P HA -0.142 nan 4.420 nan 0.000 0.231 341 P C 0.736 178.061 177.300 0.042 0.000 1.158 341 P CA 1.128 64.254 63.100 0.043 0.000 0.763 341 P CB 0.151 31.869 31.700 0.030 0.000 0.805 342 S N -1.884 113.837 115.700 0.034 0.000 2.555 342 S HA -0.013 4.455 4.470 -0.004 0.000 0.230 342 S C 0.626 175.239 174.600 0.022 0.000 0.978 342 S CA 0.048 58.262 58.200 0.023 0.000 0.934 342 S CB -0.781 62.427 63.200 0.012 0.000 0.766 342 S HN 0.025 nan 8.310 nan 0.000 0.533 343 L N 2.371 123.624 121.223 0.049 0.000 2.296 343 L HA 0.484 4.821 4.340 -0.004 0.000 0.286 343 L C -0.113 176.856 176.870 0.165 0.000 1.023 343 L CA -0.652 54.229 54.840 0.068 0.000 0.812 343 L CB 1.368 43.478 42.059 0.085 0.000 1.223 343 L HN 0.057 nan 8.230 nan 0.000 0.421 344 K N 4.487 125.062 120.400 0.291 0.000 2.489 344 K HA -0.005 4.313 4.320 -0.004 0.000 0.278 344 K C 0.140 176.842 176.600 0.169 0.000 1.000 344 K CA 0.447 56.876 56.287 0.236 0.000 1.012 344 K CB 0.183 32.842 32.500 0.265 0.000 0.903 344 K HN 0.830 nan 8.250 nan 0.000 0.485 345 N N 1.179 119.921 118.700 0.070 0.000 2.878 345 N HA -0.154 4.583 4.740 -0.004 0.000 0.247 345 N C -0.968 174.553 175.510 0.019 0.000 1.021 345 N CA 1.210 54.272 53.050 0.020 0.000 0.873 345 N CB -0.681 37.789 38.487 -0.028 0.000 1.128 345 N HN 0.647 nan 8.380 nan 0.000 0.571 346 E N 0.000 120.230 120.200 0.050 0.000 2.725 346 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 346 E CA 0.000 56.429 56.400 0.049 0.000 0.976 346 E CB 0.000 29.758 29.700 0.097 0.000 0.812 346 E HN 0.000 nan 8.360 nan 0.000 0.440