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 3hco_1_A DATA FIRST_RESID 65 DATA SEQUENCE RKPKTGILML NMGGPETLGD VHDFLLRLFL DRDLMTLPIQ NKLAPFIAKR DATA SEQUENCE RTPKIQEQYR RIGGGSPIKI WTSKQGEGMV KLLDELSPNT APHKYYIGFR DATA SEQUENCE YVHPLTEEAI EEMERDGLER AIAFTQYPQY SCSTTGSSLN AIYRYYNQVG DATA SEQUENCE RKPTMKWSTI DRWPTHHLLI QCFADHILKE LDHFPLEKRS EVVILFSAHS DATA SEQUENCE LPMSVVNRGD PYPQEVSATV QKVMERLEYC NPYRLVWQSK VGPMPWLGPQ DATA SEQUENCE TDESIKGLCE RGRKNILLVP IAFTSDHIET LYELDIEYSQ VLAKECGVEN DATA SEQUENCE IRRAESLNGN PLFSKALADL VHSHIQSNEL CSKQLTLSCP LCVNPVCRET DATA SEQUENCE KSFFTSQQL 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 65 R HA 0.000 nan 4.340 nan 0.000 0.208 65 R C 0.000 176.285 176.300 -0.024 0.000 0.893 65 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 65 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 66 K N 2.279 122.665 120.400 -0.022 0.000 2.355 66 K HA 0.281 4.601 4.320 0.000 0.000 0.270 66 K C -1.946 174.639 176.600 -0.025 0.000 1.003 66 K CA -1.363 54.913 56.287 -0.019 0.000 0.957 66 K CB 0.452 32.944 32.500 -0.013 0.000 0.939 66 K HN 0.308 nan 8.250 nan 0.000 0.482 67 P HA 0.007 nan 4.420 nan 0.000 0.271 67 P C -0.694 176.589 177.300 -0.028 0.000 1.216 67 P CA 0.131 63.220 63.100 -0.019 0.000 0.771 67 P CB 1.309 33.019 31.700 0.016 0.000 0.864 68 K N 1.323 121.683 120.400 -0.067 0.000 2.190 68 K HA 0.092 4.413 4.320 0.000 0.000 0.202 68 K C 0.050 176.603 176.600 -0.078 0.000 1.045 68 K CA 0.836 57.071 56.287 -0.086 0.000 0.976 68 K CB 0.370 32.788 32.500 -0.135 0.000 0.849 68 K HN 0.395 nan 8.250 nan 0.000 0.468 69 T N 0.474 114.979 114.554 -0.081 0.000 2.840 69 T HA 0.431 4.781 4.350 0.000 0.000 0.287 69 T C -0.598 174.156 174.700 0.090 0.000 0.991 69 T CA -0.811 61.281 62.100 -0.015 0.000 0.964 69 T CB 1.643 70.513 68.868 0.003 0.000 0.954 69 T HN 0.277 nan 8.240 nan 0.000 0.438 70 G N 2.128 110.971 108.800 0.071 0.000 2.348 70 G HA2 0.642 4.602 3.960 0.000 0.000 0.312 70 G HA3 0.642 4.602 3.960 0.000 0.000 0.312 70 G C -0.715 174.285 174.900 0.166 0.000 1.126 70 G CA -0.546 44.670 45.100 0.192 0.000 0.865 70 G HN 0.669 nan 8.290 nan 0.000 0.474 71 I N 2.146 122.901 120.570 0.309 0.000 2.420 71 I HA 0.177 4.347 4.170 0.000 0.000 0.282 71 I C -0.490 175.841 176.117 0.357 0.000 1.019 71 I CA -0.604 60.866 61.300 0.283 0.000 1.130 71 I CB 1.887 40.047 38.000 0.266 0.000 1.262 71 I HN 0.263 nan 8.210 nan 0.000 0.454 72 L N 7.726 129.134 121.223 0.308 0.000 2.295 72 L HA 0.458 4.798 4.340 0.000 0.000 0.288 72 L C -0.314 176.723 176.870 0.278 0.000 1.079 72 L CA 0.139 55.161 54.840 0.304 0.000 0.830 72 L CB 0.282 42.543 42.059 0.337 0.000 1.200 72 L HN 0.511 nan 8.230 nan 0.000 0.438 73 M N 6.666 126.387 119.600 0.201 0.000 2.108 73 M HA 0.329 4.809 4.480 0.000 0.000 0.347 73 M C -0.838 175.497 176.300 0.058 0.000 1.326 73 M CA 0.044 55.385 55.300 0.068 0.000 1.126 73 M CB 0.576 33.183 32.600 0.011 0.000 1.606 73 M HN 0.455 nan 8.290 nan 0.000 0.462 74 L N 3.960 125.229 121.223 0.077 0.000 2.317 74 L HA 0.610 4.950 4.340 0.000 0.000 0.281 74 L C 0.028 176.959 176.870 0.100 0.000 1.024 74 L CA -0.498 54.420 54.840 0.130 0.000 0.810 74 L CB 1.228 43.397 42.059 0.183 0.000 1.240 74 L HN 0.690 nan 8.230 nan 0.000 0.427 75 N N 1.455 120.267 118.700 0.187 0.000 3.116 75 N HA 0.304 5.044 4.740 0.000 0.000 0.244 75 N C 0.122 175.737 175.510 0.176 0.000 1.485 75 N CA -0.584 52.487 53.050 0.034 0.000 0.884 75 N CB 1.605 40.080 38.487 -0.020 0.000 1.415 75 N HN 0.650 nan 8.380 nan 0.000 0.524 76 M N -0.217 119.466 119.600 0.138 0.000 2.492 76 M HA 0.305 4.785 4.480 0.000 0.000 0.262 76 M C 1.026 177.310 176.300 -0.026 0.000 1.090 76 M CA 1.059 56.380 55.300 0.034 0.000 1.110 76 M CB -0.519 32.240 32.600 0.264 0.000 1.407 76 M HN 0.577 nan 8.290 nan 0.000 0.470 77 G N 0.257 108.838 108.800 -0.365 0.000 2.741 77 G HA2 0.160 4.120 3.960 0.000 0.000 0.222 77 G HA3 0.160 4.120 3.960 0.000 0.000 0.222 77 G C -0.339 174.292 174.900 -0.449 0.000 1.364 77 G CA -0.580 43.880 45.100 -1.067 0.000 0.866 77 G HN 1.126 nan 8.290 nan 0.000 0.555 78 G N -1.173 107.298 108.800 -0.549 0.000 2.601 78 G HA2 0.830 4.790 3.960 0.000 0.000 0.291 78 G HA3 0.830 4.790 3.960 0.000 0.000 0.291 78 G C -3.289 171.212 174.900 -0.665 0.000 1.456 78 G CA 0.096 44.762 45.100 -0.723 0.000 0.804 78 G HN 0.867 nan 8.290 nan 0.000 0.499 79 P HA 0.176 nan 4.420 nan 0.000 0.276 79 P C 0.384 177.427 177.300 -0.428 0.000 1.253 79 P CA 0.054 62.820 63.100 -0.556 0.000 0.766 79 P CB 2.266 33.600 31.700 -0.609 0.000 0.845 80 E N 2.521 122.594 120.200 -0.210 0.000 2.106 80 E HA -0.081 4.270 4.350 0.000 0.000 0.192 80 E C 0.523 177.049 176.600 -0.123 0.000 0.984 80 E CA 1.059 57.381 56.400 -0.129 0.000 0.806 80 E CB 0.338 30.014 29.700 -0.041 0.000 0.750 80 E HN 0.636 nan 8.360 nan 0.000 0.458 81 T N -4.034 110.451 114.554 -0.116 0.000 2.838 81 T HA 0.293 4.643 4.350 0.000 0.000 0.292 81 T C 1.027 175.672 174.700 -0.090 0.000 1.113 81 T CA -0.801 61.251 62.100 -0.081 0.000 1.008 81 T CB 0.790 69.638 68.868 -0.034 0.000 1.259 81 T HN 0.018 nan 8.240 nan 0.000 0.520 82 L N 0.531 121.730 121.223 -0.040 0.000 2.191 82 L HA 0.137 4.477 4.340 0.000 0.000 0.212 82 L C 2.823 179.701 176.870 0.014 0.000 1.103 82 L CA 1.506 56.341 54.840 -0.008 0.000 0.769 82 L CB -0.861 41.218 42.059 0.033 0.000 0.908 82 L HN 0.998 nan 8.230 nan 0.000 0.438 83 G N -0.692 108.116 108.800 0.013 0.000 2.509 83 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 83 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 83 G C 1.042 175.974 174.900 0.054 0.000 1.124 83 G CA 0.359 45.479 45.100 0.034 0.000 0.776 83 G HN 0.312 nan 8.290 nan 0.000 0.547 84 D N 0.197 120.612 120.400 0.026 0.000 2.355 84 D HA 0.017 4.657 4.640 0.000 0.000 0.218 84 D C 2.519 178.871 176.300 0.087 0.000 1.004 84 D CA 0.022 54.051 54.000 0.050 0.000 0.880 84 D CB 0.473 41.269 40.800 -0.006 0.000 0.911 84 D HN 0.193 nan 8.370 nan 0.000 0.528 85 V N 1.111 121.073 119.914 0.081 0.000 2.287 85 V HA -0.264 3.856 4.120 0.000 0.000 0.248 85 V C 2.473 178.716 176.094 0.248 0.000 1.053 85 V CA 1.598 64.001 62.300 0.172 0.000 1.027 85 V CB -0.614 31.311 31.823 0.170 0.000 0.646 85 V HN 0.402 nan 8.190 nan 0.000 0.447 86 H N 0.339 119.486 119.070 0.129 0.000 2.319 86 H HA -0.194 4.362 4.556 0.000 0.000 0.299 86 H C 2.080 177.476 175.328 0.114 0.000 1.092 86 H CA 2.276 58.387 56.048 0.105 0.000 1.302 86 H CB -0.101 29.701 29.762 0.066 0.000 1.373 86 H HN 0.409 nan 8.280 nan 0.000 0.497 87 D N 0.040 120.564 120.400 0.206 0.000 2.149 87 D HA -0.119 4.521 4.640 0.000 0.000 0.201 87 D C 2.101 178.460 176.300 0.098 0.000 0.972 87 D CA 0.546 54.632 54.000 0.143 0.000 0.835 87 D CB -0.766 40.166 40.800 0.220 0.000 0.966 87 D HN 0.331 nan 8.370 nan 0.000 0.476 88 F N 1.634 121.593 119.950 0.014 0.000 2.065 88 F HA -0.198 4.329 4.527 0.000 0.000 0.298 88 F C 1.991 177.742 175.800 -0.081 0.000 1.112 88 F CA 1.393 59.395 58.000 0.004 0.000 1.212 88 F CB -0.461 38.542 39.000 0.006 0.000 0.975 88 F HN -0.102 nan 8.300 nan 0.000 0.476 89 L N -0.536 120.554 121.223 -0.222 0.000 2.093 89 L HA -0.190 4.150 4.340 0.000 0.000 0.208 89 L C 2.460 179.210 176.870 -0.199 0.000 1.085 89 L CA 0.781 55.448 54.840 -0.290 0.000 0.755 89 L CB -0.877 41.180 42.059 -0.003 0.000 0.904 89 L HN 0.296 nan 8.230 nan 0.000 0.435 90 L N 0.363 121.446 121.223 -0.234 0.000 1.989 90 L HA -0.227 4.113 4.340 0.000 0.000 0.211 90 L C 2.723 179.512 176.870 -0.134 0.000 1.071 90 L CA 1.868 56.604 54.840 -0.173 0.000 0.749 90 L CB -0.605 41.332 42.059 -0.203 0.000 0.890 90 L HN 0.120 nan 8.230 nan 0.000 0.431 91 R N -1.002 119.403 120.500 -0.158 0.000 2.148 91 R HA -0.126 4.214 4.340 0.000 0.000 0.227 91 R C 2.289 178.356 176.300 -0.389 0.000 1.103 91 R CA 1.419 57.449 56.100 -0.116 0.000 0.983 91 R CB -0.471 29.863 30.300 0.058 0.000 0.874 91 R HN 0.417 nan 8.270 nan 0.000 0.451 92 L N -0.175 120.533 121.223 -0.857 0.000 2.044 92 L HA -0.085 4.255 4.340 0.000 0.000 0.205 92 L C 1.660 178.071 176.870 -0.764 0.000 1.075 92 L CA 1.430 55.448 54.840 -1.369 0.000 0.747 92 L CB -0.109 40.991 42.059 -1.599 0.000 0.903 92 L HN 0.041 nan 8.230 nan 0.000 0.435 93 F N -0.608 119.104 119.950 -0.398 0.000 2.502 93 F HA -0.107 4.420 4.527 0.000 0.000 0.298 93 F C 2.011 177.722 175.800 -0.148 0.000 1.111 93 F CA 0.630 58.494 58.000 -0.227 0.000 1.445 93 F CB -0.057 38.835 39.000 -0.180 0.000 1.081 93 F HN 0.041 nan 8.300 nan 0.000 0.558 94 L N -0.708 120.509 121.223 -0.011 0.000 2.492 94 L HA -0.043 4.297 4.340 0.000 0.000 0.223 94 L C 0.458 177.329 176.870 0.002 0.000 1.132 94 L CA 0.191 55.036 54.840 0.009 0.000 0.850 94 L CB -0.248 41.818 42.059 0.010 0.000 0.966 94 L HN -0.099 nan 8.230 nan 0.000 0.454 95 D N 0.587 120.964 120.400 -0.037 0.000 2.359 95 D HA 0.009 4.649 4.640 0.000 0.000 0.250 95 D C 1.187 177.489 176.300 0.003 0.000 1.264 95 D CA 0.193 54.202 54.000 0.015 0.000 0.911 95 D CB 0.748 41.580 40.800 0.052 0.000 1.056 95 D HN 0.043 nan 8.370 nan 0.000 0.499 96 R N 2.173 122.684 120.500 0.018 0.000 2.189 96 R HA -0.062 4.278 4.340 0.000 0.000 0.223 96 R C 0.867 177.168 176.300 0.002 0.000 1.092 96 R CA 0.677 56.783 56.100 0.010 0.000 0.989 96 R CB 0.322 30.633 30.300 0.018 0.000 0.876 96 R HN 0.427 nan 8.270 nan 0.000 0.457 97 D N 0.524 120.930 120.400 0.011 0.000 2.264 97 D HA -0.124 4.516 4.640 0.000 0.000 0.208 97 D C 1.687 177.967 176.300 -0.033 0.000 0.966 97 D CA 0.760 54.758 54.000 -0.003 0.000 0.864 97 D CB 0.132 40.939 40.800 0.010 0.000 0.933 97 D HN 0.119 nan 8.370 nan 0.000 0.499 98 L N -0.063 121.140 121.223 -0.033 0.000 2.130 98 L HA 0.154 4.494 4.340 0.000 0.000 0.200 98 L C 0.695 177.514 176.870 -0.085 0.000 1.075 98 L CA 1.110 55.907 54.840 -0.072 0.000 0.768 98 L CB -0.029 41.981 42.059 -0.083 0.000 0.933 98 L HN -0.049 nan 8.230 nan 0.000 0.451 99 M N -2.731 116.832 119.600 -0.061 0.000 2.569 99 M HA 0.438 4.918 4.480 0.000 0.000 0.279 99 M C -0.750 175.541 176.300 -0.015 0.000 1.253 99 M CA -0.567 54.706 55.300 -0.044 0.000 0.867 99 M CB 1.795 34.379 32.600 -0.026 0.000 1.727 99 M HN -0.192 nan 8.290 nan 0.000 0.467 100 T N 2.287 116.836 114.554 -0.009 0.000 2.809 100 T HA 0.759 5.109 4.350 0.000 0.000 0.284 100 T C -1.452 173.257 174.700 0.015 0.000 0.992 100 T CA -0.486 61.615 62.100 0.002 0.000 0.957 100 T CB 0.613 69.476 68.868 -0.008 0.000 0.942 100 T HN 0.651 nan 8.240 nan 0.000 0.439 101 L N 6.876 128.114 121.223 0.026 0.000 2.381 101 L HA 0.613 4.953 4.340 0.000 0.000 0.268 101 L C -1.990 174.892 176.870 0.019 0.000 0.997 101 L CA -2.435 52.423 54.840 0.031 0.000 0.818 101 L CB 2.359 44.449 42.059 0.051 0.000 1.310 101 L HN 0.493 nan 8.230 nan 0.000 0.416 102 P HA 0.134 nan 4.420 nan 0.000 0.272 102 P C 0.306 177.610 177.300 0.006 0.000 1.223 102 P CA -0.190 62.913 63.100 0.006 0.000 0.784 102 P CB 0.484 32.184 31.700 -0.000 0.000 0.923 103 I N -2.516 118.056 120.570 0.004 0.000 6.313 103 I HA -0.336 3.834 4.170 0.000 0.000 0.126 103 I C 0.944 177.068 176.117 0.012 0.000 1.598 103 I CA 0.672 61.974 61.300 0.003 0.000 2.457 103 I CB -1.838 36.157 38.000 -0.008 0.000 3.027 103 I HN 0.397 nan 8.210 nan 0.000 0.280 104 Q N 2.389 122.200 119.800 0.019 0.000 2.084 104 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 104 Q C 1.771 177.792 176.000 0.034 0.000 0.978 104 Q CA 2.551 58.372 55.803 0.031 0.000 0.844 104 Q CB 0.041 28.798 28.738 0.032 0.000 0.898 104 Q HN 0.814 nan 8.270 nan 0.000 0.426 105 N N -0.030 118.687 118.700 0.028 0.000 2.348 105 N HA -0.135 4.605 4.740 0.000 0.000 0.185 105 N C 1.030 176.560 175.510 0.033 0.000 1.019 105 N CA 1.039 54.107 53.050 0.030 0.000 0.880 105 N CB 0.070 38.572 38.487 0.025 0.000 0.965 105 N HN 0.232 nan 8.380 nan 0.000 0.437 106 K N -0.392 120.023 120.400 0.026 0.000 2.244 106 K HA 0.152 4.472 4.320 0.000 0.000 0.200 106 K C 1.666 178.290 176.600 0.040 0.000 1.052 106 K CA 0.084 56.385 56.287 0.024 0.000 0.980 106 K CB -0.240 32.260 32.500 -0.000 0.000 0.838 106 K HN 0.070 nan 8.250 nan 0.000 0.481 107 L N 1.471 122.716 121.223 0.037 0.000 2.131 107 L HA 0.070 4.410 4.340 0.000 0.000 0.206 107 L C 2.333 179.243 176.870 0.066 0.000 1.087 107 L CA 1.372 56.249 54.840 0.061 0.000 0.767 107 L CB -0.997 41.084 42.059 0.036 0.000 0.917 107 L HN 0.093 nan 8.230 nan 0.000 0.441 108 A N 0.292 123.138 122.820 0.043 0.000 1.883 108 A HA -0.141 4.179 4.320 0.000 0.000 0.217 108 A C -0.043 177.534 177.584 -0.012 0.000 1.186 108 A CA 1.929 53.981 52.037 0.024 0.000 0.624 108 A CB -1.944 17.099 19.000 0.072 0.000 0.822 108 A HN 0.327 nan 8.150 nan 0.000 0.444 109 P HA -0.140 nan 4.420 nan 0.000 0.217 109 P C 1.463 178.809 177.300 0.076 0.000 1.150 109 P CA 1.056 64.194 63.100 0.064 0.000 0.832 109 P CB -0.144 31.620 31.700 0.107 0.000 0.787 110 F N 0.252 120.173 119.950 -0.049 0.000 2.113 110 F HA -0.127 4.400 4.527 0.000 0.000 0.297 110 F C 1.982 177.706 175.800 -0.127 0.000 1.103 110 F CA 1.387 59.351 58.000 -0.060 0.000 1.248 110 F CB -0.862 38.101 39.000 -0.061 0.000 0.999 110 F HN -0.261 nan 8.300 nan 0.000 0.475 111 I N 0.670 121.042 120.570 -0.330 0.000 2.179 111 I HA -0.311 3.859 4.170 0.000 0.000 0.242 111 I C 2.773 178.538 176.117 -0.586 0.000 1.088 111 I CA 1.333 62.254 61.300 -0.632 0.000 1.357 111 I CB -1.102 36.366 38.000 -0.887 0.000 1.051 111 I HN 0.261 nan 8.210 nan 0.000 0.409 112 A N 0.530 123.107 122.820 -0.406 0.000 1.917 112 A HA -0.241 4.079 4.320 0.000 0.000 0.219 112 A C 2.378 179.879 177.584 -0.140 0.000 1.182 112 A CA 1.704 53.598 52.037 -0.238 0.000 0.633 112 A CB -0.453 18.373 19.000 -0.290 0.000 0.819 112 A HN 0.227 nan 8.150 nan 0.000 0.448 113 K N -0.743 119.613 120.400 -0.073 0.000 2.026 113 K HA -0.118 4.202 4.320 0.000 0.000 0.208 113 K C 2.262 178.790 176.600 -0.120 0.000 1.048 113 K CA 1.611 57.922 56.287 0.040 0.000 0.929 113 K CB -0.307 32.215 32.500 0.036 0.000 0.713 113 K HN 0.524 nan 8.250 nan 0.000 0.439 114 R N 0.756 121.046 120.500 -0.350 0.000 2.115 114 R HA -0.052 4.288 4.340 0.000 0.000 0.230 114 R C 1.988 178.163 176.300 -0.208 0.000 1.111 114 R CA 1.279 57.162 56.100 -0.362 0.000 0.976 114 R CB 0.114 30.015 30.300 -0.664 0.000 0.870 114 R HN 0.055 nan 8.270 nan 0.000 0.445 115 R N -1.182 119.209 120.500 -0.182 0.000 2.300 115 R HA 0.088 4.428 4.340 0.000 0.000 0.199 115 R C 1.687 177.993 176.300 0.010 0.000 0.920 115 R CA 0.704 56.759 56.100 -0.075 0.000 1.046 115 R CB 0.308 30.580 30.300 -0.046 0.000 0.984 115 R HN 0.176 nan 8.270 nan 0.000 0.493 116 T N 1.777 116.348 114.554 0.029 0.000 2.665 116 T HA -0.108 4.242 4.350 0.000 0.000 0.268 116 T C -1.078 173.671 174.700 0.081 0.000 1.035 116 T CA 1.413 63.570 62.100 0.094 0.000 1.151 116 T CB -0.772 68.184 68.868 0.146 0.000 0.862 116 T HN 0.186 nan 8.240 nan 0.000 0.438 117 P HA -0.030 nan 4.420 nan 0.000 0.216 117 P C 1.482 178.804 177.300 0.035 0.000 1.153 117 P CA 1.073 64.195 63.100 0.036 0.000 0.848 117 P CB -0.001 31.706 31.700 0.012 0.000 0.787 118 K N -0.273 120.140 120.400 0.021 0.000 2.026 118 K HA -0.134 4.186 4.320 0.000 0.000 0.208 118 K C 1.869 178.487 176.600 0.029 0.000 1.048 118 K CA 1.470 57.764 56.287 0.012 0.000 0.929 118 K CB -0.427 32.070 32.500 -0.005 0.000 0.713 118 K HN -0.066 nan 8.250 nan 0.000 0.439 119 I N 1.564 122.176 120.570 0.070 0.000 2.315 119 I HA -0.214 3.956 4.170 0.000 0.000 0.248 119 I C 2.285 178.523 176.117 0.202 0.000 1.117 119 I CA 1.339 62.712 61.300 0.122 0.000 1.404 119 I CB -1.315 36.814 38.000 0.216 0.000 1.071 119 I HN 0.319 nan 8.210 nan 0.000 0.419 120 Q N 0.385 120.294 119.800 0.182 0.000 2.112 120 Q HA -0.283 4.058 4.340 0.000 0.000 0.206 120 Q C 2.175 178.252 176.000 0.128 0.000 0.987 120 Q CA 2.169 58.076 55.803 0.173 0.000 0.858 120 Q CB -0.105 28.699 28.738 0.111 0.000 0.905 120 Q HN 0.431 nan 8.270 nan 0.000 0.420 121 E N 0.357 120.599 120.200 0.071 0.000 2.077 121 E HA -0.205 4.145 4.350 0.000 0.000 0.193 121 E C 1.943 178.548 176.600 0.009 0.000 0.989 121 E CA 1.329 57.749 56.400 0.034 0.000 0.800 121 E CB 0.011 29.719 29.700 0.013 0.000 0.746 121 E HN 0.227 nan 8.360 nan 0.000 0.452 122 Q N -0.630 119.153 119.800 -0.029 0.000 2.084 122 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 122 Q C 2.193 178.104 176.000 -0.148 0.000 0.978 122 Q CA 1.618 57.348 55.803 -0.122 0.000 0.844 122 Q CB -0.516 28.094 28.738 -0.213 0.000 0.898 122 Q HN 0.522 nan 8.270 nan 0.000 0.426 123 Y N 0.562 120.865 120.300 0.005 0.000 2.242 123 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 123 Y C 2.698 178.598 175.900 -0.000 0.000 1.137 123 Y CA 1.095 59.194 58.100 -0.001 0.000 1.181 123 Y CB -0.067 38.386 38.460 -0.011 0.000 0.989 123 Y HN 0.073 nan 8.280 nan 0.000 0.527 124 R N 0.536 121.122 120.500 0.143 0.000 2.103 124 R HA -0.189 4.151 4.340 0.000 0.000 0.242 124 R C 2.012 178.340 176.300 0.047 0.000 1.142 124 R CA 1.351 57.498 56.100 0.079 0.000 0.960 124 R CB -0.013 30.321 30.300 0.055 0.000 0.858 124 R HN 0.152 nan 8.270 nan 0.000 0.439 125 R N 0.728 121.240 120.500 0.021 0.000 2.241 125 R HA -0.104 4.236 4.340 0.000 0.000 0.224 125 R C 1.835 178.136 176.300 0.002 0.000 1.101 125 R CA 1.069 57.169 56.100 -0.001 0.000 0.995 125 R CB -0.415 29.867 30.300 -0.029 0.000 0.870 125 R HN 0.532 nan 8.270 nan 0.000 0.463 126 I N -4.295 116.289 120.570 0.023 0.000 3.877 126 I HA 0.452 4.622 4.170 0.000 0.000 0.332 126 I C 0.604 176.763 176.117 0.069 0.000 1.525 126 I CA 0.267 61.589 61.300 0.037 0.000 1.146 126 I CB 0.778 38.796 38.000 0.029 0.000 1.137 126 I HN 0.088 nan 8.210 nan 0.000 0.424 127 G N 0.875 109.712 108.800 0.062 0.000 2.184 127 G HA2 -0.052 3.908 3.960 0.000 0.000 0.206 127 G HA3 -0.052 3.908 3.960 0.000 0.000 0.206 127 G C 0.933 175.868 174.900 0.058 0.000 0.995 127 G CA -0.413 44.720 45.100 0.055 0.000 0.651 127 G HN 1.430 nan 8.290 nan 0.000 0.511 128 G N -1.595 107.255 108.800 0.083 0.000 2.168 128 G HA2 0.514 4.474 3.960 0.000 0.000 0.197 128 G HA3 0.514 4.474 3.960 0.000 0.000 0.197 128 G C 1.394 176.320 174.900 0.043 0.000 0.997 128 G CA 0.750 45.890 45.100 0.067 0.000 0.658 128 G HN 2.698 nan 8.290 nan 0.000 0.513 129 G N -1.420 107.424 108.800 0.074 0.000 2.333 129 G HA2 0.591 4.551 3.960 0.000 0.000 0.288 129 G HA3 0.591 4.551 3.960 0.000 0.000 0.288 129 G C -0.685 174.213 174.900 -0.002 0.000 1.286 129 G CA 0.549 45.585 45.100 -0.106 0.000 0.865 129 G HN 1.641 nan 8.290 nan 0.000 0.506 130 S N 0.505 116.107 115.700 -0.163 0.000 2.489 130 S HA 0.707 5.177 4.470 0.000 0.000 0.291 130 S C -1.521 173.089 174.600 0.017 0.000 1.151 130 S CA -1.104 57.095 58.200 -0.002 0.000 1.082 130 S CB 1.864 64.999 63.200 -0.108 0.000 1.019 130 S HN 0.493 nan 8.310 nan 0.000 0.492 131 P HA 0.162 nan 4.420 nan 0.000 0.257 131 P C 1.339 178.738 177.300 0.166 0.000 1.281 131 P CA -0.065 63.094 63.100 0.098 0.000 0.826 131 P CB -0.064 31.765 31.700 0.215 0.000 1.237 132 I N 0.294 120.964 120.570 0.166 0.000 2.264 132 I HA -0.253 3.917 4.170 0.000 0.000 0.248 132 I C 2.344 178.629 176.117 0.280 0.000 1.111 132 I CA 1.541 62.955 61.300 0.188 0.000 1.382 132 I CB 0.018 38.007 38.000 -0.018 0.000 1.060 132 I HN -0.118 nan 8.210 nan 0.000 0.418 133 K N 0.650 121.205 120.400 0.259 0.000 2.026 133 K HA -0.201 4.119 4.320 0.000 0.000 0.208 133 K C 1.998 178.706 176.600 0.180 0.000 1.048 133 K CA 1.917 58.435 56.287 0.385 0.000 0.929 133 K CB -0.105 32.600 32.500 0.342 0.000 0.713 133 K HN 0.263 nan 8.250 nan 0.000 0.439 134 I N -0.236 120.351 120.570 0.028 0.000 2.179 134 I HA -0.240 3.930 4.170 0.000 0.000 0.242 134 I C 2.081 178.133 176.117 -0.110 0.000 1.088 134 I CA 1.475 62.701 61.300 -0.124 0.000 1.357 134 I CB -0.652 37.159 38.000 -0.316 0.000 1.051 134 I HN 0.295 nan 8.210 nan 0.000 0.409 135 W N 0.656 121.988 121.300 0.053 0.000 2.381 135 W HA -0.179 4.481 4.660 0.000 0.000 0.301 135 W C 2.709 179.240 176.519 0.019 0.000 1.205 135 W CA 1.260 58.625 57.345 0.033 0.000 1.285 135 W CB -0.748 28.731 29.460 0.031 0.000 1.133 135 W HN -0.024 nan 8.180 nan 0.000 0.521 136 T N -0.396 114.330 114.554 0.286 0.000 2.746 136 T HA -0.198 4.152 4.350 0.000 0.000 0.267 136 T C 1.794 176.469 174.700 -0.042 0.000 1.039 136 T CA 1.746 63.934 62.100 0.146 0.000 1.142 136 T CB -0.588 68.415 68.868 0.225 0.000 0.866 136 T HN 0.011 nan 8.240 nan 0.000 0.444 137 S N 1.236 116.929 115.700 -0.012 0.000 2.353 137 S HA -0.122 4.348 4.470 0.000 0.000 0.222 137 S C 2.155 176.627 174.600 -0.213 0.000 1.035 137 S CA 1.217 59.353 58.200 -0.106 0.000 1.025 137 S CB -0.264 62.972 63.200 0.061 0.000 0.902 137 S HN 0.291 nan 8.310 nan 0.000 0.440 138 K N 1.411 121.780 120.400 -0.053 0.000 2.032 138 K HA -0.029 4.291 4.320 0.000 0.000 0.209 138 K C 2.433 179.006 176.600 -0.045 0.000 1.048 138 K CA 1.249 57.530 56.287 -0.009 0.000 0.927 138 K CB -0.429 32.136 32.500 0.108 0.000 0.712 138 K HN 0.250 nan 8.250 nan 0.000 0.441 139 Q N -0.678 119.110 119.800 -0.020 0.000 2.084 139 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 139 Q C 2.207 178.061 176.000 -0.243 0.000 0.978 139 Q CA 1.718 57.482 55.803 -0.066 0.000 0.844 139 Q CB -0.654 28.096 28.738 0.021 0.000 0.898 139 Q HN 0.478 nan 8.270 nan 0.000 0.426 140 G N 1.299 109.805 108.800 -0.490 0.000 2.459 140 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 140 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 140 G C 1.317 175.836 174.900 -0.634 0.000 1.183 140 G CA 0.991 45.535 45.100 -0.926 0.000 0.776 140 G HN 0.395 nan 8.290 nan 0.000 0.552 141 E N 0.017 119.923 120.200 -0.490 0.000 2.049 141 E HA -0.109 4.241 4.350 0.000 0.000 0.198 141 E C 2.788 179.355 176.600 -0.055 0.000 1.007 141 E CA 0.858 57.210 56.400 -0.080 0.000 0.809 141 E CB -0.466 29.226 29.700 -0.013 0.000 0.749 141 E HN 0.388 nan 8.360 nan 0.000 0.450 142 G N 1.165 109.917 108.800 -0.080 0.000 2.418 142 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 142 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 142 G C 1.516 176.371 174.900 -0.076 0.000 1.158 142 G CA 0.914 45.981 45.100 -0.056 0.000 0.771 142 G HN 0.133 nan 8.290 nan 0.000 0.545 143 M N 0.211 119.744 119.600 -0.111 0.000 2.065 143 M HA -0.118 4.362 4.480 0.000 0.000 0.259 143 M C 2.593 178.836 176.300 -0.094 0.000 1.069 143 M CA 1.628 56.857 55.300 -0.117 0.000 1.110 143 M CB -0.250 32.279 32.600 -0.118 0.000 1.328 143 M HN 0.115 nan 8.290 nan 0.000 0.405 144 V N 1.493 121.385 119.914 -0.036 0.000 2.332 144 V HA -0.300 3.820 4.120 0.000 0.000 0.248 144 V C 2.615 178.709 176.094 0.001 0.000 1.055 144 V CA 2.167 64.476 62.300 0.015 0.000 1.038 144 V CB -1.049 30.850 31.823 0.127 0.000 0.651 144 V HN 0.556 nan 8.190 nan 0.000 0.450 145 K N 0.515 120.913 120.400 -0.003 0.000 2.097 145 K HA -0.148 4.172 4.320 0.000 0.000 0.206 145 K C 1.973 178.552 176.600 -0.034 0.000 1.049 145 K CA 1.797 58.081 56.287 -0.005 0.000 0.933 145 K CB -0.513 31.986 32.500 -0.002 0.000 0.717 145 K HN 0.467 nan 8.250 nan 0.000 0.442 146 L N 0.751 121.935 121.223 -0.066 0.000 2.109 146 L HA -0.070 4.270 4.340 0.000 0.000 0.207 146 L C 2.618 179.401 176.870 -0.144 0.000 1.086 146 L CA 0.578 55.361 54.840 -0.094 0.000 0.760 146 L CB -0.270 41.727 42.059 -0.103 0.000 0.910 146 L HN 0.080 nan 8.230 nan 0.000 0.437 147 L N -0.535 120.571 121.223 -0.194 0.000 2.093 147 L HA -0.190 4.150 4.340 0.000 0.000 0.208 147 L C 2.079 178.841 176.870 -0.180 0.000 1.085 147 L CA 0.860 55.485 54.840 -0.358 0.000 0.755 147 L CB -0.460 41.168 42.059 -0.718 0.000 0.904 147 L HN 0.249 nan 8.230 nan 0.000 0.435 148 D N -0.265 120.146 120.400 0.017 0.000 2.178 148 D HA -0.160 4.480 4.640 0.000 0.000 0.201 148 D C 2.156 178.481 176.300 0.042 0.000 0.980 148 D CA 0.938 55.025 54.000 0.145 0.000 0.842 148 D CB 0.074 40.941 40.800 0.111 0.000 0.948 148 D HN 0.288 nan 8.370 nan 0.000 0.472 149 E N 0.028 120.213 120.200 -0.024 0.000 2.122 149 E HA 0.021 4.371 4.350 0.000 0.000 0.190 149 E C 2.469 179.012 176.600 -0.096 0.000 0.977 149 E CA 0.105 56.477 56.400 -0.047 0.000 0.820 149 E CB -0.176 29.494 29.700 -0.051 0.000 0.770 149 E HN 0.330 nan 8.360 nan 0.000 0.462 150 L N 0.267 121.376 121.223 -0.189 0.000 2.109 150 L HA 0.007 4.347 4.340 0.000 0.000 0.207 150 L C 1.369 177.998 176.870 -0.403 0.000 1.086 150 L CA 0.746 55.351 54.840 -0.391 0.000 0.760 150 L CB 0.176 41.851 42.059 -0.641 0.000 0.910 150 L HN -0.087 nan 8.230 nan 0.000 0.437 151 S N -0.641 114.951 115.700 -0.180 0.000 2.112 151 S HA 0.294 4.764 4.470 0.000 0.000 0.151 151 S C -1.842 172.832 174.600 0.123 0.000 1.723 151 S CA -1.378 56.842 58.200 0.035 0.000 1.263 151 S CB 0.522 63.823 63.200 0.169 0.000 1.194 151 S HN -0.094 nan 8.310 nan 0.000 0.419 152 P HA -0.035 nan 4.420 nan 0.000 0.220 152 P C 0.932 178.246 177.300 0.023 0.000 1.148 152 P CA 0.949 64.073 63.100 0.041 0.000 0.803 152 P CB 0.038 31.748 31.700 0.017 0.000 0.782 153 N N -0.581 118.139 118.700 0.034 0.000 2.381 153 N HA -0.072 4.668 4.740 0.000 0.000 0.182 153 N C 1.377 176.879 175.510 -0.012 0.000 1.025 153 N CA 1.704 54.762 53.050 0.012 0.000 0.888 153 N CB -0.866 37.635 38.487 0.024 0.000 0.965 153 N HN 0.336 nan 8.380 nan 0.000 0.438 154 T N -3.337 111.214 114.554 -0.006 0.000 3.023 154 T HA 0.474 4.824 4.350 0.000 0.000 0.253 154 T C 0.719 175.142 174.700 -0.462 0.000 1.038 154 T CA -0.371 61.664 62.100 -0.108 0.000 0.962 154 T CB 0.180 69.096 68.868 0.081 0.000 1.018 154 T HN 0.129 nan 8.240 nan 0.000 0.521 155 A N 3.432 126.031 122.820 -0.369 0.000 2.462 155 A HA 0.566 4.886 4.320 0.000 0.000 0.243 155 A C -2.358 175.088 177.584 -0.231 0.000 1.076 155 A CA -1.216 50.588 52.037 -0.388 0.000 0.773 155 A CB -0.131 18.825 19.000 -0.074 0.000 1.010 155 A HN 0.296 nan 8.150 nan 0.000 0.493 156 P HA 0.419 nan 4.420 nan 0.000 0.284 156 P C -1.005 176.149 177.300 -0.243 0.000 1.253 156 P CA -0.128 62.875 63.100 -0.162 0.000 0.800 156 P CB 0.669 32.331 31.700 -0.063 0.000 0.961 157 H N 0.202 119.276 119.070 0.006 0.000 2.472 157 H HA 0.571 5.127 4.556 0.000 0.000 0.335 157 H C 0.287 175.626 175.328 0.018 0.000 1.136 157 H CA -0.279 55.783 56.048 0.024 0.000 1.264 157 H CB 1.290 31.069 29.762 0.029 0.000 1.486 157 H HN 0.293 nan 8.280 nan 0.000 0.517 158 K N 2.409 122.896 120.400 0.144 0.000 2.507 158 K HA 0.216 4.536 4.320 0.000 0.000 0.251 158 K C -1.398 175.203 176.600 0.003 0.000 0.943 158 K CA -0.902 55.374 56.287 -0.018 0.000 0.794 158 K CB 1.072 33.482 32.500 -0.149 0.000 1.188 158 K HN 0.637 nan 8.250 nan 0.000 0.428 159 Y N 1.850 122.083 120.300 -0.111 0.000 2.320 159 Y HA 0.523 5.074 4.550 0.000 0.000 0.324 159 Y C -1.507 174.248 175.900 -0.242 0.000 1.190 159 Y CA -0.599 57.477 58.100 -0.040 0.000 1.215 159 Y CB 0.659 39.106 38.460 -0.022 0.000 1.221 159 Y HN 0.380 nan 8.280 nan 0.000 0.486 160 Y N 3.369 123.693 120.300 0.040 0.000 2.442 160 Y HA 0.522 5.072 4.550 0.000 0.000 0.344 160 Y C -0.609 175.325 175.900 0.057 0.000 0.976 160 Y CA -1.349 56.713 58.100 -0.063 0.000 1.040 160 Y CB 1.754 40.192 38.460 -0.037 0.000 1.228 160 Y HN 0.583 nan 8.280 nan 0.000 0.451 161 I N 2.424 123.049 120.570 0.091 0.000 2.342 161 I HA 0.476 4.646 4.170 0.000 0.000 0.291 161 I C 0.509 176.502 176.117 -0.207 0.000 1.010 161 I CA -0.177 61.041 61.300 -0.137 0.000 1.308 161 I CB 1.103 38.878 38.000 -0.375 0.000 1.400 161 I HN 0.870 nan 8.210 nan 0.000 0.488 162 G N 7.082 115.770 108.800 -0.186 0.000 3.378 162 G HA2 0.484 4.444 3.960 0.000 0.000 0.332 162 G HA3 0.484 4.444 3.960 0.000 0.000 0.332 162 G C -0.675 174.235 174.900 0.017 0.000 1.490 162 G CA -0.300 44.759 45.100 -0.069 0.000 1.068 162 G HN 0.407 nan 8.290 nan 0.000 0.492 163 F N 0.773 120.736 119.950 0.020 0.000 2.384 163 F HA 0.346 4.873 4.527 0.000 0.000 0.338 163 F C 1.673 177.418 175.800 -0.091 0.000 1.103 163 F CA -1.261 56.731 58.000 -0.015 0.000 1.157 163 F CB 2.130 41.145 39.000 0.025 0.000 1.167 163 F HN 0.386 nan 8.300 nan 0.000 0.529 164 R N 1.557 122.041 120.500 -0.027 0.000 2.090 164 R HA -0.072 4.268 4.340 0.000 0.000 0.228 164 R C 0.645 176.770 176.300 -0.292 0.000 1.110 164 R CA 1.808 57.685 56.100 -0.372 0.000 0.973 164 R CB -0.282 29.466 30.300 -0.919 0.000 0.869 164 R HN 0.753 nan 8.270 nan 0.000 0.440 165 Y N -1.429 118.959 120.300 0.146 0.000 2.527 165 Y HA 0.296 4.847 4.550 0.000 0.000 0.247 165 Y C -0.142 175.846 175.900 0.147 0.000 1.138 165 Y CA -0.597 57.562 58.100 0.098 0.000 1.228 165 Y CB 1.218 39.698 38.460 0.034 0.000 1.252 165 Y HN -0.124 nan 8.280 nan 0.000 0.531 166 V N -4.044 116.019 119.914 0.248 0.000 3.159 166 V HA 0.467 4.587 4.120 0.000 0.000 0.308 166 V C -0.578 175.581 176.094 0.108 0.000 1.190 166 V CA -1.297 61.100 62.300 0.162 0.000 1.037 166 V CB 1.504 33.449 31.823 0.204 0.000 1.060 166 V HN 0.002 nan 8.190 nan 0.000 0.437 167 H N 1.931 121.136 119.070 0.224 0.000 2.815 167 H HA 0.338 4.894 4.556 0.000 0.000 0.350 167 H C -2.358 173.101 175.328 0.218 0.000 1.080 167 H CA -0.831 55.324 56.048 0.177 0.000 1.433 167 H CB 1.058 30.889 29.762 0.116 0.000 1.432 167 H HN 0.569 nan 8.280 nan 0.000 0.592 168 P HA 0.126 nan 4.420 nan 0.000 0.276 168 P C 0.075 177.406 177.300 0.052 0.000 1.243 168 P CA -0.195 62.976 63.100 0.119 0.000 0.768 168 P CB 0.659 32.370 31.700 0.017 0.000 0.856 169 L N 2.341 123.591 121.223 0.046 0.000 2.436 169 L HA 0.126 4.466 4.340 0.000 0.000 0.265 169 L C 1.966 178.829 176.870 -0.011 0.000 1.168 169 L CA -0.178 54.665 54.840 0.005 0.000 0.815 169 L CB -0.045 41.989 42.059 -0.042 0.000 1.109 169 L HN 0.380 nan 8.230 nan 0.000 0.462 170 T N -0.201 114.344 114.554 -0.015 0.000 2.685 170 T HA -0.218 4.132 4.350 0.000 0.000 0.268 170 T C 1.517 176.138 174.700 -0.132 0.000 1.034 170 T CA 1.817 63.892 62.100 -0.041 0.000 1.149 170 T CB -0.143 68.706 68.868 -0.032 0.000 0.860 170 T HN 0.562 nan 8.240 nan 0.000 0.449 171 E N 1.025 121.138 120.200 -0.144 0.000 2.072 171 E HA -0.068 4.282 4.350 0.000 0.000 0.191 171 E C 2.318 178.757 176.600 -0.267 0.000 0.985 171 E CA 0.946 57.173 56.400 -0.288 0.000 0.801 171 E CB -0.188 29.483 29.700 -0.048 0.000 0.750 171 E HN 0.605 nan 8.360 nan 0.000 0.452 172 E N 0.301 120.448 120.200 -0.089 0.000 2.106 172 E HA -0.133 4.217 4.350 0.000 0.000 0.192 172 E C 2.011 178.580 176.600 -0.052 0.000 0.984 172 E CA 0.899 57.282 56.400 -0.028 0.000 0.806 172 E CB -0.125 29.613 29.700 0.063 0.000 0.750 172 E HN 0.275 nan 8.360 nan 0.000 0.458 173 A N 1.022 123.806 122.820 -0.061 0.000 1.930 173 A HA -0.140 4.180 4.320 0.000 0.000 0.217 173 A C 2.144 179.646 177.584 -0.137 0.000 1.175 173 A CA 0.932 52.950 52.037 -0.032 0.000 0.627 173 A CB -0.464 18.543 19.000 0.011 0.000 0.815 173 A HN 0.119 nan 8.150 nan 0.000 0.443 174 I N -0.693 119.733 120.570 -0.240 0.000 2.226 174 I HA -0.245 3.925 4.170 0.000 0.000 0.245 174 I C 2.523 178.493 176.117 -0.246 0.000 1.100 174 I CA 1.679 62.811 61.300 -0.281 0.000 1.374 174 I CB -0.302 37.314 38.000 -0.640 0.000 1.057 174 I HN 0.470 nan 8.210 nan 0.000 0.413 175 E N 0.864 120.890 120.200 -0.290 0.000 2.058 175 E HA -0.301 4.049 4.350 0.000 0.000 0.194 175 E C 2.162 178.752 176.600 -0.017 0.000 0.997 175 E CA 1.502 57.856 56.400 -0.076 0.000 0.801 175 E CB -0.020 29.666 29.700 -0.024 0.000 0.746 175 E HN 0.414 nan 8.360 nan 0.000 0.450 176 E N -0.093 120.096 120.200 -0.018 0.000 2.077 176 E HA -0.222 4.128 4.350 0.000 0.000 0.193 176 E C 2.163 178.767 176.600 0.008 0.000 0.989 176 E CA 1.289 57.716 56.400 0.045 0.000 0.800 176 E CB -0.038 29.747 29.700 0.141 0.000 0.746 176 E HN 0.333 nan 8.360 nan 0.000 0.452 177 M N 0.446 119.918 119.600 -0.214 0.000 2.080 177 M HA -0.190 4.290 4.480 0.000 0.000 0.260 177 M C 2.173 178.406 176.300 -0.111 0.000 1.068 177 M CA 1.414 56.484 55.300 -0.383 0.000 1.109 177 M CB -0.245 31.999 32.600 -0.594 0.000 1.342 177 M HN 0.031 nan 8.290 nan 0.000 0.405 178 E N 0.282 120.472 120.200 -0.017 0.000 2.031 178 E HA -0.197 4.153 4.350 0.000 0.000 0.193 178 E C 2.087 178.716 176.600 0.050 0.000 0.994 178 E CA 1.411 57.850 56.400 0.065 0.000 0.800 178 E CB -0.284 29.506 29.700 0.151 0.000 0.752 178 E HN 0.377 nan 8.360 nan 0.000 0.447 179 R N 1.099 121.627 120.500 0.048 0.000 2.117 179 R HA -0.132 4.208 4.340 0.000 0.000 0.243 179 R C 1.746 178.071 176.300 0.042 0.000 1.143 179 R CA 1.384 57.511 56.100 0.047 0.000 0.968 179 R CB -0.372 29.956 30.300 0.048 0.000 0.863 179 R HN 0.126 nan 8.270 nan 0.000 0.444 180 D N -0.718 119.712 120.400 0.049 0.000 2.378 180 D HA 0.045 4.685 4.640 0.000 0.000 0.222 180 D C 0.595 176.913 176.300 0.030 0.000 0.980 180 D CA 1.155 55.189 54.000 0.057 0.000 0.907 180 D CB -0.207 40.668 40.800 0.126 0.000 0.899 180 D HN 0.393 nan 8.370 nan 0.000 0.527 181 G N 0.985 109.796 108.800 0.018 0.000 2.338 181 G HA2 -0.309 3.651 3.960 0.000 0.000 0.296 181 G HA3 -0.309 3.651 3.960 0.000 0.000 0.296 181 G C 0.216 175.109 174.900 -0.012 0.000 1.040 181 G CA -0.000 45.103 45.100 0.006 0.000 1.004 181 G HN 0.330 nan 8.290 nan 0.000 0.509 182 L N -0.926 120.278 121.223 -0.031 0.000 2.467 182 L HA 0.231 4.571 4.340 0.000 0.000 0.270 182 L C 1.765 178.592 176.870 -0.071 0.000 1.205 182 L CA -0.137 54.670 54.840 -0.054 0.000 0.828 182 L CB 0.399 42.400 42.059 -0.096 0.000 1.101 182 L HN 0.309 nan 8.230 nan 0.000 0.479 183 E N 0.736 120.894 120.200 -0.070 0.000 2.230 183 E HA 0.036 4.386 4.350 0.000 0.000 0.192 183 E C 0.411 176.953 176.600 -0.096 0.000 0.987 183 E CA 0.511 56.869 56.400 -0.070 0.000 0.841 183 E CB 0.448 30.114 29.700 -0.057 0.000 0.783 183 E HN 0.352 nan 8.360 nan 0.000 0.481 184 R N -0.188 120.237 120.500 -0.125 0.000 2.584 184 R HA 0.554 4.894 4.340 0.000 0.000 0.276 184 R C -2.011 174.138 176.300 -0.251 0.000 1.046 184 R CA -0.367 55.643 56.100 -0.150 0.000 0.906 184 R CB 1.968 32.227 30.300 -0.068 0.000 1.215 184 R HN -0.009 nan 8.270 nan 0.000 0.449 185 A N 5.372 127.930 122.820 -0.437 0.000 2.359 185 A HA 0.620 4.940 4.320 0.000 0.000 0.303 185 A C -0.949 176.423 177.584 -0.353 0.000 1.066 185 A CA -0.700 50.915 52.037 -0.704 0.000 0.730 185 A CB 0.957 18.911 19.000 -1.743 0.000 1.211 185 A HN 0.630 nan 8.150 nan 0.000 0.439 186 I N 2.277 122.812 120.570 -0.059 0.000 2.382 186 I HA 0.476 4.646 4.170 0.000 0.000 0.286 186 I C 0.562 176.889 176.117 0.350 0.000 1.002 186 I CA -0.505 60.912 61.300 0.195 0.000 1.135 186 I CB 2.017 40.087 38.000 0.116 0.000 1.288 186 I HN 0.714 nan 8.210 nan 0.000 0.448 187 A N 7.571 130.715 122.820 0.539 0.000 2.415 187 A HA 0.359 4.679 4.320 0.000 0.000 0.309 187 A C -0.683 177.104 177.584 0.340 0.000 1.356 187 A CA -0.127 52.226 52.037 0.527 0.000 0.998 187 A CB -0.192 19.132 19.000 0.540 0.000 1.145 187 A HN 0.738 nan 8.150 nan 0.000 0.545 188 F N 3.889 123.920 119.950 0.135 0.000 2.325 188 F HA 0.293 4.820 4.527 0.000 0.000 0.369 188 F C 0.698 176.585 175.800 0.146 0.000 1.095 188 F CA -0.659 57.375 58.000 0.058 0.000 1.082 188 F CB 0.774 39.760 39.000 -0.022 0.000 1.289 188 F HN 0.492 nan 8.300 nan 0.000 0.462 189 T N 4.225 119.047 114.554 0.447 0.000 2.916 189 T HA 0.007 4.357 4.350 0.000 0.000 0.303 189 T C 0.897 175.733 174.700 0.227 0.000 1.025 189 T CA -0.261 62.040 62.100 0.335 0.000 1.142 189 T CB 0.941 70.067 68.868 0.430 0.000 0.947 189 T HN 0.681 nan 8.240 nan 0.000 0.544 190 Q N 3.268 123.081 119.800 0.022 0.000 2.360 190 Q HA 0.084 4.424 4.340 0.000 0.000 0.202 190 Q C -0.703 175.232 176.000 -0.108 0.000 0.915 190 Q CA 0.326 56.108 55.803 -0.036 0.000 0.943 190 Q CB 0.147 28.765 28.738 -0.199 0.000 1.064 190 Q HN 0.743 nan 8.270 nan 0.000 0.511 191 Y N 0.819 121.138 120.300 0.031 0.000 2.383 191 Y HA 0.187 4.737 4.550 0.000 0.000 0.344 191 Y C -1.375 174.335 175.900 -0.318 0.000 0.986 191 Y CA -2.332 55.719 58.100 -0.082 0.000 1.175 191 Y CB 0.897 39.363 38.460 0.011 0.000 1.152 191 Y HN -0.002 nan 8.280 nan 0.000 0.511 192 P HA -0.116 nan 4.420 nan 0.000 0.221 192 P C -0.517 176.564 177.300 -0.365 0.000 1.150 192 P CA 1.224 63.662 63.100 -1.103 0.000 0.800 192 P CB 0.357 31.482 31.700 -0.959 0.000 0.787 193 Q N -1.395 118.373 119.800 -0.055 0.000 2.316 193 Q HA 0.357 4.697 4.340 0.000 0.000 0.264 193 Q C -0.975 175.171 176.000 0.243 0.000 0.987 193 Q CA -0.691 55.169 55.803 0.094 0.000 0.852 193 Q CB 1.013 29.778 28.738 0.044 0.000 1.287 193 Q HN 0.084 nan 8.270 nan 0.000 0.448 194 Y N 1.297 121.671 120.300 0.124 0.000 2.359 194 Y HA 0.419 4.969 4.550 0.000 0.000 0.334 194 Y C -0.335 175.642 175.900 0.127 0.000 1.058 194 Y CA 0.166 58.327 58.100 0.102 0.000 1.244 194 Y CB 0.878 39.383 38.460 0.076 0.000 1.187 194 Y HN 0.598 nan 8.280 nan 0.000 0.510 195 S N 4.230 119.733 115.700 -0.329 0.000 2.542 195 S HA 0.274 4.744 4.470 0.000 0.000 0.293 195 S C 0.441 174.659 174.600 -0.637 0.000 1.089 195 S CA -0.907 57.106 58.200 -0.313 0.000 0.961 195 S CB 0.813 63.744 63.200 -0.449 0.000 1.062 195 S HN 0.996 nan 8.310 nan 0.000 0.483 196 C N 2.535 121.673 119.300 -0.271 0.000 2.410 196 C HA -0.041 4.419 4.460 0.000 0.000 0.281 196 C C 2.843 177.677 174.990 -0.261 0.000 1.318 196 C CA 1.342 60.239 59.018 -0.201 0.000 1.776 196 C CB -1.748 25.982 27.740 -0.017 0.000 1.942 196 C HN 0.957 nan 8.230 nan 0.000 0.508 197 S N 0.415 115.933 115.700 -0.304 0.000 2.461 197 S HA -0.071 4.399 4.470 0.000 0.000 0.228 197 S C 1.328 175.733 174.600 -0.324 0.000 1.005 197 S CA 1.529 59.567 58.200 -0.270 0.000 0.942 197 S CB -0.510 62.525 63.200 -0.274 0.000 0.776 197 S HN 0.787 nan 8.310 nan 0.000 0.514 198 T N -1.217 113.022 114.554 -0.525 0.000 3.556 198 T HA 0.158 4.508 4.350 0.000 0.000 0.204 198 T C 1.782 176.113 174.700 -0.615 0.000 0.896 198 T CA 0.820 62.453 62.100 -0.779 0.000 1.380 198 T CB -1.129 66.853 68.868 -1.476 0.000 1.584 198 T HN 0.117 nan 8.240 nan 0.000 0.411 199 T N 1.723 115.860 114.554 -0.695 0.000 2.699 199 T HA 0.023 4.373 4.350 0.000 0.000 0.268 199 T C 2.149 176.672 174.700 -0.295 0.000 1.036 199 T CA 1.703 63.602 62.100 -0.336 0.000 1.147 199 T CB -1.185 67.495 68.868 -0.314 0.000 0.862 199 T HN 0.637 nan 8.240 nan 0.000 0.446 200 G N 0.520 109.014 108.800 -0.509 0.000 2.421 200 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 200 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 200 G C 1.855 176.716 174.900 -0.064 0.000 1.171 200 G CA 1.230 46.226 45.100 -0.173 0.000 0.775 200 G HN 0.525 nan 8.290 nan 0.000 0.543 201 S N 0.379 116.012 115.700 -0.113 0.000 2.353 201 S HA -0.139 4.331 4.470 0.000 0.000 0.222 201 S C 2.671 177.264 174.600 -0.013 0.000 1.035 201 S CA 2.022 60.195 58.200 -0.044 0.000 1.025 201 S CB -0.538 62.634 63.200 -0.046 0.000 0.902 201 S HN 0.296 nan 8.310 nan 0.000 0.440 202 S N 1.336 117.027 115.700 -0.015 0.000 2.383 202 S HA -0.018 4.452 4.470 0.000 0.000 0.229 202 S C 1.764 176.406 174.600 0.070 0.000 1.030 202 S CA 1.472 59.696 58.200 0.039 0.000 1.002 202 S CB -0.475 62.791 63.200 0.110 0.000 0.829 202 S HN 0.471 nan 8.310 nan 0.000 0.467 203 L N 1.197 122.473 121.223 0.089 0.000 2.072 203 L HA -0.050 4.290 4.340 0.000 0.000 0.205 203 L C 2.069 179.032 176.870 0.154 0.000 1.079 203 L CA 0.771 55.709 54.840 0.163 0.000 0.752 203 L CB -0.605 41.568 42.059 0.189 0.000 0.906 203 L HN 0.205 nan 8.230 nan 0.000 0.436 204 N N 0.542 119.309 118.700 0.111 0.000 2.223 204 N HA -0.149 4.591 4.740 0.000 0.000 0.185 204 N C 1.812 177.375 175.510 0.089 0.000 1.016 204 N CA 1.382 54.499 53.050 0.111 0.000 0.863 204 N CB -0.274 38.263 38.487 0.084 0.000 0.983 204 N HN 0.297 nan 8.380 nan 0.000 0.429 205 A N 0.472 123.319 122.820 0.044 0.000 2.015 205 A HA -0.030 4.290 4.320 0.000 0.000 0.219 205 A C 2.203 179.762 177.584 -0.041 0.000 1.163 205 A CA 0.751 52.794 52.037 0.011 0.000 0.646 205 A CB -0.457 18.544 19.000 0.002 0.000 0.806 205 A HN 0.228 nan 8.150 nan 0.000 0.448 206 I N -2.155 118.366 120.570 -0.082 0.000 2.277 206 I HA -0.192 3.978 4.170 0.000 0.000 0.243 206 I C 2.457 178.352 176.117 -0.369 0.000 1.094 206 I CA 1.537 62.698 61.300 -0.232 0.000 1.393 206 I CB -0.466 37.354 38.000 -0.300 0.000 1.078 206 I HN 0.547 nan 8.210 nan 0.000 0.417 207 Y N 2.109 122.057 120.300 -0.586 0.000 2.181 207 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 207 Y C 2.643 178.402 175.900 -0.234 0.000 1.146 207 Y CA 1.520 59.225 58.100 -0.657 0.000 1.164 207 Y CB -0.255 37.883 38.460 -0.537 0.000 0.982 207 Y HN -0.073 nan 8.280 nan 0.000 0.515 208 R N -1.102 119.257 120.500 -0.234 0.000 2.152 208 R HA -0.194 4.146 4.340 0.000 0.000 0.232 208 R C 2.081 178.241 176.300 -0.233 0.000 1.117 208 R CA 1.552 57.509 56.100 -0.238 0.000 0.981 208 R CB -0.651 29.634 30.300 -0.025 0.000 0.870 208 R HN 0.562 nan 8.270 nan 0.000 0.451 209 Y N 0.062 120.177 120.300 -0.309 0.000 2.133 209 Y HA -0.267 4.283 4.550 0.000 0.000 0.287 209 Y C 1.608 177.293 175.900 -0.358 0.000 1.134 209 Y CA 1.481 59.384 58.100 -0.328 0.000 1.133 209 Y CB -0.429 37.790 38.460 -0.403 0.000 0.987 209 Y HN -0.019 nan 8.280 nan 0.000 0.502 210 Y N 0.368 120.482 120.300 -0.309 0.000 2.224 210 Y HA -0.240 4.310 4.550 0.000 0.000 0.289 210 Y C 2.722 178.395 175.900 -0.379 0.000 1.146 210 Y CA 1.709 59.605 58.100 -0.339 0.000 1.182 210 Y CB -0.672 37.717 38.460 -0.118 0.000 0.983 210 Y HN 0.271 nan 8.280 nan 0.000 0.524 211 N N 0.459 118.945 118.700 -0.357 0.000 2.289 211 N HA -0.233 4.507 4.740 0.000 0.000 0.184 211 N C 1.842 177.207 175.510 -0.243 0.000 1.016 211 N CA 1.155 53.998 53.050 -0.345 0.000 0.872 211 N CB 0.038 38.188 38.487 -0.560 0.000 0.973 211 N HN 0.443 nan 8.380 nan 0.000 0.433 212 Q N 0.790 120.422 119.800 -0.280 0.000 2.033 212 Q HA -0.062 4.278 4.340 0.000 0.000 0.196 212 Q C 1.903 177.759 176.000 -0.240 0.000 0.970 212 Q CA 1.549 57.217 55.803 -0.225 0.000 0.828 212 Q CB -0.172 28.434 28.738 -0.220 0.000 0.895 212 Q HN 0.210 nan 8.270 nan 0.000 0.440 213 V N -1.800 117.888 119.914 -0.377 0.000 3.630 213 V HA 0.351 4.471 4.120 0.000 0.000 0.273 213 V C 1.150 177.135 176.094 -0.182 0.000 1.248 213 V CA 0.723 62.829 62.300 -0.324 0.000 1.170 213 V CB -1.062 30.443 31.823 -0.530 0.000 0.899 213 V HN 0.514 nan 8.190 nan 0.000 0.457 214 G N 1.473 110.185 108.800 -0.147 0.000 2.283 214 G HA2 -0.303 3.658 3.960 0.000 0.000 0.280 214 G HA3 -0.303 3.658 3.960 0.000 0.000 0.280 214 G C 0.277 175.158 174.900 -0.032 0.000 1.029 214 G CA 0.997 46.052 45.100 -0.076 0.000 0.840 214 G HN 1.105 nan 8.290 nan 0.000 0.505 215 R N -2.174 118.323 120.500 -0.005 0.000 2.810 215 R HA 0.744 5.084 4.340 0.000 0.000 0.266 215 R C -0.824 175.558 176.300 0.136 0.000 1.061 215 R CA -1.238 54.895 56.100 0.055 0.000 0.943 215 R CB 1.024 31.358 30.300 0.057 0.000 1.237 215 R HN 0.102 nan 8.270 nan 0.000 0.459 216 K N 0.714 121.173 120.400 0.098 0.000 2.156 216 K HA 0.442 4.762 4.320 0.000 0.000 0.254 216 K C -2.477 174.126 176.600 0.004 0.000 0.950 216 K CA -2.006 54.287 56.287 0.010 0.000 0.849 216 K CB 1.495 33.981 32.500 -0.022 0.000 1.100 216 K HN 0.343 nan 8.250 nan 0.000 0.434 217 P HA -0.084 nan 4.420 nan 0.000 0.264 217 P C 0.356 177.704 177.300 0.080 0.000 1.179 217 P CA 0.298 63.349 63.100 -0.081 0.000 0.763 217 P CB 0.399 32.025 31.700 -0.123 0.000 0.806 218 T N -1.101 113.552 114.554 0.165 0.000 3.122 218 T HA 0.348 4.698 4.350 0.000 0.000 0.250 218 T C 0.464 175.192 174.700 0.045 0.000 1.067 218 T CA -0.040 62.115 62.100 0.091 0.000 0.966 218 T CB -0.471 68.456 68.868 0.098 0.000 1.002 218 T HN 0.234 nan 8.240 nan 0.000 0.542 219 M N 0.359 119.985 119.600 0.042 0.000 2.572 219 M HA 0.560 5.040 4.480 0.000 0.000 0.299 219 M C -0.884 175.361 176.300 -0.091 0.000 1.205 219 M CA -1.144 54.107 55.300 -0.083 0.000 0.876 219 M CB 2.244 34.699 32.600 -0.241 0.000 1.728 219 M HN -0.313 nan 8.290 nan 0.000 0.458 220 K N 1.301 121.629 120.400 -0.121 0.000 2.338 220 K HA 0.258 4.578 4.320 0.000 0.000 0.290 220 K C -1.787 174.769 176.600 -0.073 0.000 1.069 220 K CA 0.435 56.685 56.287 -0.062 0.000 0.941 220 K CB 0.352 32.821 32.500 -0.052 0.000 1.023 220 K HN 0.408 nan 8.250 nan 0.000 0.477 221 W N 2.135 123.437 121.300 0.004 0.000 2.448 221 W HA 0.396 5.056 4.660 0.000 0.000 0.339 221 W C 0.242 176.910 176.519 0.249 0.000 1.124 221 W CA -0.034 57.395 57.345 0.139 0.000 1.262 221 W CB 1.501 31.028 29.460 0.111 0.000 1.251 221 W HN 0.652 nan 8.180 nan 0.000 0.597 222 S N 0.431 116.568 115.700 0.727 0.000 2.656 222 S HA 0.768 5.238 4.470 0.000 0.000 0.273 222 S C -1.098 173.828 174.600 0.544 0.000 1.168 222 S CA -0.948 57.640 58.200 0.647 0.000 0.817 222 S CB 1.997 65.498 63.200 0.502 0.000 1.146 222 S HN 0.398 nan 8.310 nan 0.000 0.475 223 T N 0.320 115.005 114.554 0.219 0.000 2.933 223 T HA 0.617 4.967 4.350 0.000 0.000 0.305 223 T C -1.576 173.007 174.700 -0.195 0.000 1.092 223 T CA -0.659 61.388 62.100 -0.089 0.000 1.008 223 T CB 0.751 69.303 68.868 -0.526 0.000 1.102 223 T HN 0.628 nan 8.240 nan 0.000 0.469 224 I N 5.349 125.768 120.570 -0.252 0.000 2.310 224 I HA 0.273 4.443 4.170 0.000 0.000 0.287 224 I C 1.014 177.225 176.117 0.157 0.000 1.073 224 I CA -0.421 60.765 61.300 -0.191 0.000 1.216 224 I CB 0.931 38.671 38.000 -0.434 0.000 1.415 224 I HN 0.721 nan 8.210 nan 0.000 0.480 225 D N 6.709 127.204 120.400 0.159 0.000 2.360 225 D HA 0.021 4.661 4.640 0.000 0.000 0.210 225 D C 0.534 177.072 176.300 0.397 0.000 1.047 225 D CA 0.010 54.163 54.000 0.255 0.000 0.854 225 D CB 0.694 41.577 40.800 0.138 0.000 0.936 225 D HN 0.528 nan 8.370 nan 0.000 0.514 226 R N -0.791 119.954 120.500 0.408 0.000 2.728 226 R HA 0.358 4.698 4.340 0.000 0.000 0.274 226 R C -1.660 174.961 176.300 0.534 0.000 1.032 226 R CA -1.003 55.335 56.100 0.397 0.000 0.866 226 R CB 0.310 30.774 30.300 0.273 0.000 1.263 226 R HN 0.142 nan 8.270 nan 0.000 0.475 227 W N 0.100 121.522 121.300 0.203 0.000 0.734 227 W HA 0.250 4.910 4.660 0.000 0.000 0.315 227 W C -2.704 173.942 176.519 0.211 0.000 0.859 227 W CA -1.435 56.029 57.345 0.198 0.000 1.307 227 W CB -0.156 29.421 29.460 0.196 0.000 1.264 227 W HN 0.495 nan 8.180 nan 0.000 0.508 228 P HA -0.071 nan 4.420 nan 0.000 0.229 228 P C 1.228 178.603 177.300 0.126 0.000 1.160 228 P CA 1.850 64.987 63.100 0.062 0.000 0.777 228 P CB 0.099 31.823 31.700 0.040 0.000 0.814 229 T N -5.897 108.775 114.554 0.197 0.000 3.231 229 T HA 0.051 4.401 4.350 0.000 0.000 0.292 229 T C 0.572 175.412 174.700 0.234 0.000 1.001 229 T CA -0.480 61.722 62.100 0.170 0.000 0.920 229 T CB -1.081 67.847 68.868 0.102 0.000 1.140 229 T HN 0.097 nan 8.240 nan 0.000 0.525 230 H N 2.487 121.726 119.070 0.282 0.000 3.094 230 H HA -0.050 4.506 4.556 0.000 0.000 0.320 230 H C 1.506 176.985 175.328 0.250 0.000 1.000 230 H CA 1.479 57.709 56.048 0.303 0.000 1.413 230 H CB 0.664 30.644 29.762 0.364 0.000 1.405 230 H HN 0.743 nan 8.280 nan 0.000 0.586 231 H N 3.198 121.934 119.070 -0.556 0.000 2.421 231 H HA -0.088 4.468 4.556 0.000 0.000 0.298 231 H C 1.785 177.056 175.328 -0.095 0.000 1.087 231 H CA 1.322 57.224 56.048 -0.244 0.000 1.330 231 H CB 0.113 29.734 29.762 -0.234 0.000 1.388 231 H HN 0.496 nan 8.280 nan 0.000 0.526 232 L N -0.121 120.768 121.223 -0.557 0.000 2.179 232 L HA -0.033 4.307 4.340 0.000 0.000 0.208 232 L C 2.436 179.352 176.870 0.077 0.000 1.096 232 L CA 0.468 55.186 54.840 -0.204 0.000 0.779 232 L CB -0.219 41.749 42.059 -0.152 0.000 0.922 232 L HN 0.286 nan 8.230 nan 0.000 0.443 233 L N 0.322 121.722 121.223 0.294 0.000 2.012 233 L HA -0.235 4.105 4.340 0.000 0.000 0.210 233 L C 2.438 179.382 176.870 0.124 0.000 1.073 233 L CA 1.868 56.867 54.840 0.265 0.000 0.748 233 L CB -0.408 41.944 42.059 0.489 0.000 0.891 233 L HN 0.047 nan 8.230 nan 0.000 0.431 234 I N -0.247 120.442 120.570 0.199 0.000 2.208 234 I HA -0.323 3.847 4.170 0.000 0.000 0.245 234 I C 2.603 178.799 176.117 0.131 0.000 1.097 234 I CA 1.674 63.099 61.300 0.208 0.000 1.363 234 I CB -1.531 36.547 38.000 0.130 0.000 1.051 234 I HN 0.579 nan 8.210 nan 0.000 0.413 235 Q N 0.151 119.988 119.800 0.063 0.000 2.096 235 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 235 Q C 2.610 178.621 176.000 0.019 0.000 0.982 235 Q CA 2.331 58.156 55.803 0.037 0.000 0.850 235 Q CB 0.032 28.776 28.738 0.010 0.000 0.901 235 Q HN 0.532 nan 8.270 nan 0.000 0.422 236 C N -0.228 119.045 119.300 -0.046 0.000 2.432 236 C HA -0.138 4.322 4.460 0.000 0.000 0.277 236 C C 2.298 177.165 174.990 -0.205 0.000 1.249 236 C CA 0.656 59.568 59.018 -0.176 0.000 1.725 236 C CB -1.327 26.217 27.740 -0.327 0.000 2.028 236 C HN 0.565 nan 8.230 nan 0.000 0.477 237 F N 1.502 121.395 119.950 -0.095 0.000 2.126 237 F HA -0.200 4.327 4.527 0.000 0.000 0.299 237 F C 2.607 178.414 175.800 0.012 0.000 1.096 237 F CA 1.349 59.314 58.000 -0.059 0.000 1.255 237 F CB -0.532 38.467 39.000 -0.001 0.000 0.997 237 F HN 0.188 nan 8.300 nan 0.000 0.479 238 A N -0.025 122.919 122.820 0.207 0.000 1.902 238 A HA -0.193 4.127 4.320 0.000 0.000 0.217 238 A C 1.855 179.501 177.584 0.103 0.000 1.181 238 A CA 1.984 54.096 52.037 0.124 0.000 0.623 238 A CB -0.778 18.265 19.000 0.073 0.000 0.818 238 A HN 0.262 nan 8.150 nan 0.000 0.443 239 D N -0.660 119.803 120.400 0.105 0.000 2.104 239 D HA -0.161 4.479 4.640 0.000 0.000 0.194 239 D C 1.743 178.140 176.300 0.162 0.000 0.994 239 D CA 1.525 55.595 54.000 0.115 0.000 0.830 239 D CB -0.663 40.213 40.800 0.128 0.000 0.959 239 D HN 0.698 nan 8.370 nan 0.000 0.452 240 H N -0.194 118.883 119.070 0.011 0.000 2.421 240 H HA -0.009 4.547 4.556 0.000 0.000 0.298 240 H C 2.340 177.672 175.328 0.007 0.000 1.087 240 H CA 0.405 56.455 56.048 0.003 0.000 1.330 240 H CB 0.224 29.993 29.762 0.010 0.000 1.388 240 H HN 0.147 nan 8.280 nan 0.000 0.526 241 I N 0.661 121.320 120.570 0.148 0.000 2.202 241 I HA -0.275 3.895 4.170 0.000 0.000 0.242 241 I C 2.291 178.415 176.117 0.011 0.000 1.091 241 I CA 0.896 62.227 61.300 0.052 0.000 1.368 241 I CB -0.126 37.889 38.000 0.024 0.000 1.058 241 I HN 0.170 nan 8.210 nan 0.000 0.410 242 L N 0.518 121.749 121.223 0.014 0.000 2.017 242 L HA -0.252 4.088 4.340 0.000 0.000 0.208 242 L C 2.611 179.447 176.870 -0.057 0.000 1.073 242 L CA 1.499 56.331 54.840 -0.014 0.000 0.745 242 L CB -0.584 41.475 42.059 -0.001 0.000 0.894 242 L HN 0.199 nan 8.230 nan 0.000 0.432 243 K N 0.126 120.481 120.400 -0.075 0.000 2.063 243 K HA -0.267 4.053 4.320 0.000 0.000 0.208 243 K C 2.084 178.471 176.600 -0.354 0.000 1.048 243 K CA 1.752 57.934 56.287 -0.174 0.000 0.928 243 K CB 0.062 32.472 32.500 -0.151 0.000 0.713 243 K HN 0.060 nan 8.250 nan 0.000 0.442 244 E N 0.602 120.679 120.200 -0.205 0.000 2.107 244 E HA -0.056 4.294 4.350 0.000 0.000 0.191 244 E C 1.847 178.445 176.600 -0.004 0.000 0.982 244 E CA 0.792 57.092 56.400 -0.167 0.000 0.809 244 E CB -0.089 29.631 29.700 0.033 0.000 0.756 244 E HN 0.296 nan 8.360 nan 0.000 0.459 245 L N 0.814 122.076 121.223 0.066 0.000 2.081 245 L HA -0.228 4.112 4.340 0.000 0.000 0.212 245 L C 1.668 178.636 176.870 0.163 0.000 1.080 245 L CA 1.385 56.325 54.840 0.167 0.000 0.754 245 L CB -0.401 41.662 42.059 0.007 0.000 0.893 245 L HN 0.157 nan 8.230 nan 0.000 0.433 246 D N -1.086 119.291 120.400 -0.039 0.000 2.265 246 D HA -0.179 4.461 4.640 0.000 0.000 0.208 246 D C 1.895 178.212 176.300 0.028 0.000 0.977 246 D CA 1.054 55.026 54.000 -0.047 0.000 0.871 246 D CB -0.130 40.592 40.800 -0.130 0.000 0.925 246 D HN 0.428 nan 8.370 nan 0.000 0.485 247 H N -1.059 118.038 119.070 0.045 0.000 2.548 247 H HA 0.088 4.644 4.556 0.000 0.000 0.268 247 H C 0.387 175.630 175.328 -0.141 0.000 0.975 247 H CA -0.004 55.995 56.048 -0.083 0.000 1.195 247 H CB -0.306 29.345 29.762 -0.185 0.000 1.397 247 H HN 0.118 nan 8.280 nan 0.000 0.572 248 F N 1.519 121.510 119.950 0.068 0.000 2.371 248 F HA 0.307 4.834 4.527 0.000 0.000 0.329 248 F C -1.642 174.172 175.800 0.023 0.000 1.107 248 F CA -2.846 55.174 58.000 0.034 0.000 1.137 248 F CB 0.175 39.180 39.000 0.008 0.000 1.214 248 F HN -0.140 nan 8.300 nan 0.000 0.536 249 P HA 0.037 nan 4.420 nan 0.000 0.265 249 P C 0.841 178.202 177.300 0.102 0.000 1.193 249 P CA 0.041 63.208 63.100 0.110 0.000 0.765 249 P CB 0.378 32.129 31.700 0.084 0.000 0.823 250 L N 1.265 122.530 121.223 0.070 0.000 2.129 250 L HA -0.210 4.130 4.340 0.000 0.000 0.212 250 L C 1.436 178.328 176.870 0.037 0.000 1.087 250 L CA 1.676 56.547 54.840 0.051 0.000 0.757 250 L CB -1.246 40.835 42.059 0.037 0.000 0.896 250 L HN 0.207 nan 8.230 nan 0.000 0.434 251 E N 0.497 120.718 120.200 0.036 0.000 2.268 251 E HA -0.102 4.248 4.350 0.000 0.000 0.195 251 E C 1.893 178.505 176.600 0.021 0.000 0.995 251 E CA 0.753 57.167 56.400 0.025 0.000 0.836 251 E CB -0.010 29.703 29.700 0.023 0.000 0.763 251 E HN 0.360 nan 8.360 nan 0.000 0.491 252 K N -0.323 120.098 120.400 0.035 0.000 2.354 252 K HA 0.176 4.496 4.320 0.000 0.000 0.194 252 K C 1.718 178.305 176.600 -0.022 0.000 1.045 252 K CA 0.056 56.356 56.287 0.022 0.000 1.026 252 K CB 0.136 32.675 32.500 0.066 0.000 0.866 252 K HN -0.001 nan 8.250 nan 0.000 0.530 253 R N 1.487 121.983 120.500 -0.006 0.000 2.113 253 R HA -0.168 4.172 4.340 0.000 0.000 0.244 253 R C 1.940 178.177 176.300 -0.104 0.000 1.142 253 R CA 2.395 58.460 56.100 -0.058 0.000 0.953 253 R CB -0.132 30.165 30.300 -0.004 0.000 0.860 253 R HN 0.231 nan 8.270 nan 0.000 0.438 254 S N -0.645 115.020 115.700 -0.058 0.000 2.474 254 S HA -0.083 4.387 4.470 0.000 0.000 0.235 254 S C 1.553 176.114 174.600 -0.064 0.000 0.997 254 S CA 1.066 59.235 58.200 -0.051 0.000 0.949 254 S CB 0.180 63.367 63.200 -0.022 0.000 0.766 254 S HN 0.310 nan 8.310 nan 0.000 0.517 255 E N 0.944 121.096 120.200 -0.081 0.000 2.442 255 E HA 0.237 4.587 4.350 0.000 0.000 0.195 255 E C -0.087 176.432 176.600 -0.135 0.000 1.030 255 E CA -0.164 56.186 56.400 -0.083 0.000 0.869 255 E CB 0.152 29.815 29.700 -0.062 0.000 0.857 255 E HN 0.375 nan 8.360 nan 0.000 0.505 256 V N 1.290 121.066 119.914 -0.229 0.000 2.655 256 V HA 0.011 4.131 4.120 0.000 0.000 0.300 256 V C 0.251 176.197 176.094 -0.246 0.000 1.044 256 V CA -0.250 61.827 62.300 -0.372 0.000 1.095 256 V CB 1.303 32.682 31.823 -0.741 0.000 0.952 256 V HN -0.103 nan 8.190 nan 0.000 0.485 257 V N 6.731 126.526 119.914 -0.198 0.000 2.461 257 V HA 0.325 4.445 4.120 0.000 0.000 0.275 257 V C 0.193 176.191 176.094 -0.160 0.000 1.047 257 V CA -0.284 61.940 62.300 -0.127 0.000 0.955 257 V CB 1.267 33.037 31.823 -0.087 0.000 0.988 257 V HN 0.603 nan 8.190 nan 0.000 0.471 258 I N 6.055 126.540 120.570 -0.142 0.000 2.312 258 I HA 0.294 4.464 4.170 0.000 0.000 0.291 258 I C -0.201 175.760 176.117 -0.260 0.000 1.031 258 I CA -0.037 61.097 61.300 -0.277 0.000 1.293 258 I CB 0.778 38.547 38.000 -0.386 0.000 1.403 258 I HN 0.367 nan 8.210 nan 0.000 0.484 259 L N 7.519 128.575 121.223 -0.277 0.000 2.283 259 L HA 0.416 4.756 4.340 0.000 0.000 0.281 259 L C -0.628 176.102 176.870 -0.233 0.000 1.033 259 L CA -0.569 54.177 54.840 -0.158 0.000 0.848 259 L CB 0.479 42.488 42.059 -0.084 0.000 1.226 259 L HN 0.432 nan 8.230 nan 0.000 0.429 260 F N 1.756 121.645 119.950 -0.102 0.000 2.504 260 F HA 0.105 4.632 4.527 0.000 0.000 0.369 260 F C 0.964 176.619 175.800 -0.242 0.000 1.082 260 F CA 0.408 58.293 58.000 -0.191 0.000 1.216 260 F CB 1.130 39.980 39.000 -0.250 0.000 1.108 260 F HN 0.305 nan 8.300 nan 0.000 0.554 261 S N 3.086 118.757 115.700 -0.047 0.000 2.596 261 S HA 0.812 5.282 4.470 0.000 0.000 0.318 261 S C -0.612 173.941 174.600 -0.078 0.000 1.097 261 S CA -0.528 57.611 58.200 -0.102 0.000 1.080 261 S CB 0.481 63.652 63.200 -0.050 0.000 0.991 261 S HN 0.775 nan 8.310 nan 0.000 0.471 262 A N 3.858 126.590 122.820 -0.146 0.000 2.337 262 A HA 0.697 5.017 4.320 0.000 0.000 0.331 262 A C -0.800 176.963 177.584 0.298 0.000 1.137 262 A CA -0.672 51.412 52.037 0.078 0.000 0.807 262 A CB 0.283 19.260 19.000 -0.038 0.000 1.250 262 A HN 0.953 nan 8.150 nan 0.000 0.468 263 H N 0.727 120.021 119.070 0.373 0.000 2.928 263 H HA 0.234 4.790 4.556 0.000 0.000 0.338 263 H C 1.083 176.757 175.328 0.576 0.000 1.047 263 H CA 1.646 57.902 56.048 0.346 0.000 1.435 263 H CB 0.717 30.582 29.762 0.171 0.000 1.428 263 H HN 0.653 nan 8.280 nan 0.000 0.590 264 S N 2.235 118.301 115.700 0.611 0.000 2.596 264 S HA 0.307 4.777 4.470 0.000 0.000 0.260 264 S C -0.220 174.684 174.600 0.506 0.000 1.336 264 S CA -0.684 57.877 58.200 0.602 0.000 0.993 264 S CB 0.278 63.817 63.200 0.565 0.000 0.923 264 S HN 0.441 nan 8.310 nan 0.000 0.567 265 L N 2.566 123.901 121.223 0.187 0.000 2.342 265 L HA 0.493 4.833 4.340 0.000 0.000 0.271 265 L C -2.383 174.132 176.870 -0.591 0.000 1.008 265 L CA -2.611 52.096 54.840 -0.221 0.000 0.818 265 L CB 1.935 43.845 42.059 -0.248 0.000 1.296 265 L HN 0.470 nan 8.230 nan 0.000 0.427 266 P HA 0.054 nan 4.420 nan 0.000 0.266 266 P C 0.583 177.540 177.300 -0.571 0.000 1.195 266 P CA -0.230 62.078 63.100 -1.320 0.000 0.768 266 P CB 0.443 31.458 31.700 -1.142 0.000 0.838 267 M N 1.891 121.265 119.600 -0.376 0.000 2.260 267 M HA -0.146 4.335 4.480 0.000 0.000 0.261 267 M C 1.783 177.966 176.300 -0.196 0.000 1.066 267 M CA 1.991 57.162 55.300 -0.215 0.000 1.082 267 M CB -1.915 30.611 32.600 -0.122 0.000 1.388 267 M HN 0.411 nan 8.290 nan 0.000 0.419 268 S N -0.684 114.883 115.700 -0.221 0.000 2.423 268 S HA -0.050 4.420 4.470 0.000 0.000 0.231 268 S C 1.947 176.448 174.600 -0.166 0.000 1.014 268 S CA 1.127 59.227 58.200 -0.166 0.000 0.965 268 S CB -0.799 62.307 63.200 -0.158 0.000 0.785 268 S HN 0.302 nan 8.310 nan 0.000 0.495 269 V N 1.210 120.989 119.914 -0.225 0.000 2.500 269 V HA -0.016 4.105 4.120 0.000 0.000 0.243 269 V C 2.591 178.596 176.094 -0.148 0.000 1.039 269 V CA 1.004 63.189 62.300 -0.193 0.000 1.053 269 V CB -0.585 31.083 31.823 -0.258 0.000 0.695 269 V HN 0.401 nan 8.190 nan 0.000 0.463 270 V N 1.145 120.957 119.914 -0.171 0.000 2.252 270 V HA -0.283 3.837 4.120 0.000 0.000 0.249 270 V C 2.244 178.284 176.094 -0.090 0.000 1.056 270 V CA 2.353 64.576 62.300 -0.127 0.000 1.022 270 V CB -0.845 30.883 31.823 -0.159 0.000 0.641 270 V HN 0.580 nan 8.190 nan 0.000 0.445 271 N N 0.391 119.034 118.700 -0.095 0.000 2.520 271 N HA -0.133 4.607 4.740 0.000 0.000 0.185 271 N C 1.787 177.265 175.510 -0.053 0.000 1.068 271 N CA 1.075 54.085 53.050 -0.067 0.000 0.911 271 N CB -0.387 38.061 38.487 -0.065 0.000 0.961 271 N HN 0.697 nan 8.380 nan 0.000 0.446 272 R N -0.478 119.987 120.500 -0.059 0.000 2.297 272 R HA 0.182 4.522 4.340 0.000 0.000 0.197 272 R C 0.699 176.983 176.300 -0.027 0.000 0.943 272 R CA 0.946 57.021 56.100 -0.043 0.000 1.038 272 R CB 0.204 30.474 30.300 -0.050 0.000 0.957 272 R HN 0.007 nan 8.270 nan 0.000 0.484 273 G N 1.156 109.941 108.800 -0.024 0.000 2.148 273 G HA2 -0.239 3.721 3.960 0.000 0.000 0.157 273 G HA3 -0.239 3.721 3.960 0.000 0.000 0.157 273 G C -0.746 174.163 174.900 0.016 0.000 1.012 273 G CA -0.136 44.961 45.100 -0.005 0.000 0.677 273 G HN 0.482 nan 8.290 nan 0.000 0.506 274 D N 0.636 121.042 120.400 0.011 0.000 2.493 274 D HA 0.397 5.037 4.640 0.000 0.000 0.240 274 D C -0.263 176.097 176.300 0.100 0.000 1.142 274 D CA -0.766 53.265 54.000 0.052 0.000 0.872 274 D CB 1.152 41.958 40.800 0.010 0.000 1.173 274 D HN 0.100 nan 8.370 nan 0.000 0.467 275 P HA -0.076 nan 4.420 nan 0.000 0.230 275 P C 0.654 178.077 177.300 0.205 0.000 1.158 275 P CA 0.549 63.745 63.100 0.159 0.000 0.769 275 P CB -0.028 31.781 31.700 0.183 0.000 0.807 276 Y N 2.185 122.539 120.300 0.091 0.000 2.097 276 Y HA -0.153 4.397 4.550 0.000 0.000 0.282 276 Y C -0.799 175.181 175.900 0.133 0.000 1.152 276 Y CA 2.133 60.292 58.100 0.100 0.000 1.136 276 Y CB -1.804 36.691 38.460 0.058 0.000 0.975 276 Y HN 0.052 nan 8.280 nan 0.000 0.498 277 P HA -0.227 nan 4.420 nan 0.000 0.216 277 P C 1.481 178.843 177.300 0.103 0.000 1.153 277 P CA 2.153 65.299 63.100 0.077 0.000 0.858 277 P CB -0.194 31.476 31.700 -0.051 0.000 0.789 278 Q N 0.179 120.018 119.800 0.065 0.000 2.123 278 Q HA -0.178 4.162 4.340 0.000 0.000 0.199 278 Q C 1.857 177.872 176.000 0.025 0.000 0.966 278 Q CA 1.634 57.468 55.803 0.051 0.000 0.845 278 Q CB -0.276 28.489 28.738 0.045 0.000 0.907 278 Q HN 0.364 nan 8.270 nan 0.000 0.439 279 E N -0.429 119.783 120.200 0.019 0.000 2.107 279 E HA -0.087 4.263 4.350 0.000 0.000 0.191 279 E C 2.165 178.723 176.600 -0.071 0.000 0.982 279 E CA 1.012 57.412 56.400 0.000 0.000 0.809 279 E CB 0.181 29.910 29.700 0.050 0.000 0.756 279 E HN 0.135 nan 8.360 nan 0.000 0.459 280 V N 1.293 121.118 119.914 -0.148 0.000 2.343 280 V HA -0.259 3.861 4.120 0.000 0.000 0.247 280 V C 2.308 178.278 176.094 -0.207 0.000 1.051 280 V CA 1.820 63.980 62.300 -0.232 0.000 1.036 280 V CB -0.450 31.159 31.823 -0.357 0.000 0.654 280 V HN 0.194 nan 8.190 nan 0.000 0.451 281 S N 0.095 115.737 115.700 -0.098 0.000 2.370 281 S HA -0.223 4.247 4.470 0.000 0.000 0.226 281 S C 2.214 176.739 174.600 -0.125 0.000 1.033 281 S CA 1.516 59.664 58.200 -0.087 0.000 1.011 281 S CB -0.512 62.704 63.200 0.026 0.000 0.852 281 S HN 0.675 nan 8.310 nan 0.000 0.457 282 A N 1.276 124.044 122.820 -0.087 0.000 1.902 282 A HA -0.122 4.198 4.320 0.000 0.000 0.217 282 A C 2.341 179.848 177.584 -0.128 0.000 1.181 282 A CA 2.087 54.078 52.037 -0.076 0.000 0.623 282 A CB -1.411 17.574 19.000 -0.025 0.000 0.818 282 A HN 0.493 nan 8.150 nan 0.000 0.443 283 T N -0.174 114.284 114.554 -0.160 0.000 2.684 283 T HA -0.156 4.195 4.350 0.000 0.000 0.267 283 T C 1.863 176.335 174.700 -0.380 0.000 1.036 283 T CA 1.651 63.631 62.100 -0.200 0.000 1.148 283 T CB -0.589 68.155 68.868 -0.207 0.000 0.863 283 T HN 0.147 nan 8.240 nan 0.000 0.436 284 V N 1.336 120.916 119.914 -0.556 0.000 2.287 284 V HA -0.234 3.886 4.120 0.000 0.000 0.248 284 V C 2.676 178.342 176.094 -0.713 0.000 1.053 284 V CA 1.997 63.728 62.300 -0.948 0.000 1.027 284 V CB -0.667 30.595 31.823 -0.935 0.000 0.646 284 V HN 0.388 nan 8.190 nan 0.000 0.447 285 Q N -0.208 119.352 119.800 -0.400 0.000 2.079 285 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 285 Q C 2.253 178.109 176.000 -0.239 0.000 0.974 285 Q CA 1.489 57.140 55.803 -0.253 0.000 0.840 285 Q CB -0.141 28.551 28.738 -0.077 0.000 0.898 285 Q HN 0.403 nan 8.270 nan 0.000 0.430 286 K N -0.453 119.833 120.400 -0.190 0.000 2.097 286 K HA -0.080 4.241 4.320 0.000 0.000 0.206 286 K C 2.049 178.556 176.600 -0.154 0.000 1.049 286 K CA 1.209 57.421 56.287 -0.125 0.000 0.933 286 K CB -0.504 31.965 32.500 -0.051 0.000 0.717 286 K HN 0.159 nan 8.250 nan 0.000 0.442 287 V N 1.665 121.456 119.914 -0.205 0.000 2.295 287 V HA -0.259 3.861 4.120 0.000 0.000 0.246 287 V C 2.460 178.419 176.094 -0.224 0.000 1.049 287 V CA 1.532 63.739 62.300 -0.155 0.000 1.024 287 V CB -0.381 31.358 31.823 -0.140 0.000 0.648 287 V HN 0.261 nan 8.190 nan 0.000 0.447 288 M N -0.670 118.688 119.600 -0.403 0.000 2.175 288 M HA -0.122 4.358 4.480 0.000 0.000 0.264 288 M C 2.125 177.920 176.300 -0.842 0.000 1.063 288 M CA 1.419 56.381 55.300 -0.562 0.000 1.119 288 M CB -1.194 30.965 32.600 -0.735 0.000 1.377 288 M HN 0.452 nan 8.290 nan 0.000 0.415 289 E N -0.226 119.568 120.200 -0.676 0.000 2.058 289 E HA -0.242 4.108 4.350 0.000 0.000 0.194 289 E C 2.153 178.593 176.600 -0.267 0.000 0.997 289 E CA 1.310 57.425 56.400 -0.475 0.000 0.801 289 E CB -0.128 29.473 29.700 -0.164 0.000 0.746 289 E HN 0.258 nan 8.360 nan 0.000 0.450 290 R N 0.948 121.339 120.500 -0.182 0.000 2.096 290 R HA -0.074 4.266 4.340 0.000 0.000 0.235 290 R C 1.956 178.203 176.300 -0.089 0.000 1.127 290 R CA 1.024 57.072 56.100 -0.088 0.000 0.968 290 R CB -0.266 30.009 30.300 -0.040 0.000 0.861 290 R HN 0.138 nan 8.270 nan 0.000 0.440 291 L N 0.896 122.038 121.223 -0.136 0.000 2.622 291 L HA 0.057 4.397 4.340 0.000 0.000 0.233 291 L C 0.025 176.840 176.870 -0.093 0.000 1.156 291 L CA 0.586 55.368 54.840 -0.097 0.000 0.866 291 L CB -0.414 41.594 42.059 -0.085 0.000 0.980 291 L HN 0.336 nan 8.230 nan 0.000 0.448 292 E N -1.268 118.852 120.200 -0.133 0.000 2.440 292 E HA -0.296 4.054 4.350 0.000 0.000 0.246 292 E C -0.631 176.034 176.600 0.108 0.000 1.165 292 E CA 0.355 56.749 56.400 -0.010 0.000 0.726 292 E CB -1.741 27.985 29.700 0.043 0.000 1.271 292 E HN 0.471 nan 8.360 nan 0.000 0.397 293 Y N -3.582 116.741 120.300 0.037 0.000 3.305 293 Y HA -0.381 4.169 4.550 0.000 0.000 0.212 293 Y C 2.022 177.957 175.900 0.058 0.000 1.248 293 Y CA 0.594 58.736 58.100 0.069 0.000 1.359 293 Y CB -2.728 35.782 38.460 0.084 0.000 1.407 293 Y HN 0.666 nan 8.280 nan 0.000 0.572 294 C N -2.792 116.573 119.300 0.108 0.000 2.446 294 C HA 0.156 4.616 4.460 0.000 0.000 0.279 294 C C 1.042 176.066 174.990 0.058 0.000 1.366 294 C CA 0.647 59.706 59.018 0.069 0.000 1.763 294 C CB -0.719 27.035 27.740 0.025 0.000 1.929 294 C HN 0.614 nan 8.230 nan 0.000 0.509 295 N N 0.542 119.286 118.700 0.074 0.000 2.321 295 N HA 0.641 5.381 4.740 0.000 0.000 0.290 295 N C -2.948 172.644 175.510 0.138 0.000 1.212 295 N CA -1.067 52.014 53.050 0.052 0.000 0.767 295 N CB 1.637 40.110 38.487 -0.023 0.000 1.494 295 N HN 0.156 nan 8.380 nan 0.000 0.479 296 P HA 0.193 nan 4.420 nan 0.000 0.277 296 P C -1.565 175.823 177.300 0.146 0.000 1.240 296 P CA -0.031 63.126 63.100 0.095 0.000 0.798 296 P CB 0.532 32.231 31.700 -0.002 0.000 0.979 297 Y N -0.961 119.375 120.300 0.059 0.000 2.615 297 Y HA 0.820 5.370 4.550 0.000 0.000 0.341 297 Y C -0.818 175.132 175.900 0.084 0.000 1.089 297 Y CA -1.317 56.833 58.100 0.083 0.000 1.049 297 Y CB 1.503 40.116 38.460 0.254 0.000 1.296 297 Y HN 0.126 nan 8.280 nan 0.000 0.470 298 R N 1.870 122.474 120.500 0.172 0.000 2.698 298 R HA 0.454 4.794 4.340 0.000 0.000 0.275 298 R C -2.054 174.392 176.300 0.243 0.000 1.001 298 R CA -1.127 55.033 56.100 0.101 0.000 0.896 298 R CB 2.504 32.809 30.300 0.007 0.000 1.218 298 R HN 0.883 nan 8.270 nan 0.000 0.462 299 L N 3.362 124.671 121.223 0.143 0.000 2.265 299 L HA 0.479 4.819 4.340 0.000 0.000 0.288 299 L C -0.331 176.373 176.870 -0.276 0.000 1.058 299 L CA -0.291 54.497 54.840 -0.087 0.000 0.809 299 L CB 1.032 42.975 42.059 -0.192 0.000 1.179 299 L HN 0.476 nan 8.230 nan 0.000 0.429 300 V N 1.832 121.509 119.914 -0.395 0.000 3.164 300 V HA 0.768 4.888 4.120 0.000 0.000 0.313 300 V C -1.475 174.300 176.094 -0.531 0.000 1.188 300 V CA -0.926 61.190 62.300 -0.306 0.000 1.058 300 V CB 1.755 33.554 31.823 -0.040 0.000 1.110 300 V HN 0.784 nan 8.190 nan 0.000 0.453 301 W N -0.556 120.791 121.300 0.078 0.000 2.957 301 W HA 0.562 5.222 4.660 0.000 0.000 0.336 301 W C -0.340 176.207 176.519 0.046 0.000 1.087 301 W CA -0.483 56.917 57.345 0.092 0.000 1.235 301 W CB 1.665 31.213 29.460 0.146 0.000 1.399 301 W HN 0.583 nan 8.180 nan 0.000 0.480 302 Q N 2.625 122.540 119.800 0.190 0.000 2.348 302 Q HA -0.065 4.275 4.340 0.000 0.000 0.280 302 Q C 1.740 177.760 176.000 0.033 0.000 1.239 302 Q CA 1.171 56.989 55.803 0.024 0.000 0.967 302 Q CB 0.689 29.326 28.738 -0.168 0.000 1.307 302 Q HN 0.847 nan 8.270 nan 0.000 0.441 303 S N 3.454 119.155 115.700 0.001 0.000 2.636 303 S HA -0.378 4.092 4.470 0.000 0.000 0.344 303 S C 0.681 175.141 174.600 -0.234 0.000 1.333 303 S CA 2.303 60.460 58.200 -0.071 0.000 1.176 303 S CB -0.339 62.779 63.200 -0.138 0.000 1.291 303 S HN 0.925 nan 8.310 nan 0.000 0.453 304 K N -1.351 118.786 120.400 -0.437 0.000 10.307 304 K HA 0.010 4.330 4.320 0.000 0.000 1.150 304 K C -1.086 174.933 176.600 -0.969 0.000 0.888 304 K CA -0.009 55.592 56.287 -1.143 0.000 0.745 304 K CB -0.751 30.744 32.500 -1.674 0.000 1.410 304 K HN 1.378 nan 8.250 nan 0.000 0.569 305 V N -1.091 118.042 119.914 -1.301 0.000 2.448 305 V HA 0.841 4.961 4.120 0.000 0.000 0.295 305 V C 0.758 176.686 176.094 -0.277 0.000 1.025 305 V CA 0.752 62.736 62.300 -0.528 0.000 0.859 305 V CB 0.105 31.798 31.823 -0.217 0.000 0.988 305 V HN 2.018 nan 8.190 nan 0.000 0.431 306 G N 5.473 114.187 108.800 -0.142 0.000 2.698 306 G HA2 -0.084 3.876 3.960 0.000 0.000 0.225 306 G HA3 -0.084 3.876 3.960 0.000 0.000 0.225 306 G C -1.559 173.357 174.900 0.028 0.000 1.345 306 G CA -0.017 45.086 45.100 0.005 0.000 0.871 306 G HN 0.785 nan 8.290 nan 0.000 0.540 307 P HA 0.198 nan 4.420 nan 0.000 0.228 307 P C 1.085 178.464 177.300 0.132 0.000 1.166 307 P CA 0.539 63.688 63.100 0.082 0.000 0.812 307 P CB 0.129 31.868 31.700 0.066 0.000 0.857 308 M N 0.964 120.686 119.600 0.203 0.000 2.219 308 M HA 0.216 4.696 4.480 0.000 0.000 0.307 308 M C -2.149 174.328 176.300 0.295 0.000 1.116 308 M CA -2.085 53.335 55.300 0.200 0.000 1.181 308 M CB -1.192 31.505 32.600 0.163 0.000 1.410 308 M HN -0.184 nan 8.290 nan 0.000 0.454 309 P HA 0.180 nan 4.420 nan 0.000 0.276 309 P C -1.322 176.082 177.300 0.174 0.000 1.235 309 P CA -0.010 63.191 63.100 0.169 0.000 0.772 309 P CB 0.368 32.103 31.700 0.058 0.000 0.871 310 W N 2.305 123.589 121.300 -0.026 0.000 2.820 310 W HA 0.475 5.135 4.660 -0.000 0.000 0.350 310 W C -0.423 176.051 176.519 -0.075 0.000 1.116 310 W CA -0.805 56.513 57.345 -0.046 0.000 1.146 310 W CB 0.704 30.153 29.460 -0.019 0.000 1.433 310 W HN 0.166 nan 8.180 nan 0.000 0.561 311 L N 2.507 123.772 121.223 0.071 0.000 2.410 311 L HA 0.605 4.945 4.340 0.000 0.000 0.273 311 L C 0.261 177.096 176.870 -0.059 0.000 1.152 311 L CA 0.750 55.501 54.840 -0.148 0.000 0.855 311 L CB -0.343 41.413 42.059 -0.504 0.000 1.129 311 L HN 0.447 nan 8.230 nan 0.000 0.463 312 G N 4.586 113.403 108.800 0.030 0.000 3.016 312 G HA2 0.677 4.637 3.960 0.000 0.000 0.270 312 G HA3 0.677 4.637 3.960 0.000 0.000 0.270 312 G C -2.820 172.288 174.900 0.346 0.000 1.352 312 G CA -1.128 44.100 45.100 0.213 0.000 1.060 312 G HN 0.598 nan 8.290 nan 0.000 0.538 313 P HA 0.121 nan 4.420 nan 0.000 0.272 313 P C -0.617 176.844 177.300 0.268 0.000 1.223 313 P CA -0.254 62.986 63.100 0.233 0.000 0.784 313 P CB 0.967 32.765 31.700 0.163 0.000 0.923 314 Q N 0.762 120.670 119.800 0.180 0.000 2.293 314 Q HA 0.101 4.441 4.340 0.000 0.000 0.251 314 Q C 0.548 176.617 176.000 0.115 0.000 0.930 314 Q CA -0.123 55.771 55.803 0.153 0.000 0.893 314 Q CB 0.718 29.509 28.738 0.089 0.000 1.215 314 Q HN 0.382 nan 8.270 nan 0.000 0.425 315 T N 3.452 118.060 114.554 0.091 0.000 2.635 315 T HA -0.178 4.172 4.350 0.000 0.000 0.267 315 T C 0.821 175.573 174.700 0.087 0.000 1.040 315 T CA 1.785 63.921 62.100 0.060 0.000 1.156 315 T CB -0.189 68.693 68.868 0.023 0.000 0.863 315 T HN 0.643 nan 8.240 nan 0.000 0.430 316 D N 1.486 121.931 120.400 0.075 0.000 2.087 316 D HA -0.140 4.500 4.640 0.000 0.000 0.192 316 D C 2.302 178.754 176.300 0.253 0.000 0.993 316 D CA 1.644 55.734 54.000 0.151 0.000 0.828 316 D CB -0.532 40.239 40.800 -0.048 0.000 0.968 316 D HN 0.746 nan 8.370 nan 0.000 0.448 317 E N 0.700 120.989 120.200 0.148 0.000 2.153 317 E HA -0.115 4.235 4.350 0.000 0.000 0.194 317 E C 1.922 178.585 176.600 0.106 0.000 0.988 317 E CA 1.323 57.804 56.400 0.136 0.000 0.811 317 E CB -0.216 29.542 29.700 0.096 0.000 0.746 317 E HN -0.002 nan 8.360 nan 0.000 0.466 318 S N 0.763 116.517 115.700 0.091 0.000 2.387 318 S HA 0.006 4.476 4.470 0.000 0.000 0.226 318 S C 1.956 176.574 174.600 0.029 0.000 1.026 318 S CA 0.767 59.001 58.200 0.056 0.000 0.972 318 S CB -0.183 63.049 63.200 0.053 0.000 0.814 318 S HN 0.232 nan 8.310 nan 0.000 0.477 319 I N 1.538 122.134 120.570 0.044 0.000 2.179 319 I HA -0.206 3.964 4.170 0.000 0.000 0.242 319 I C 2.558 178.592 176.117 -0.138 0.000 1.088 319 I CA 1.205 62.486 61.300 -0.032 0.000 1.357 319 I CB -0.218 37.787 38.000 0.008 0.000 1.051 319 I HN 0.233 nan 8.210 nan 0.000 0.409 320 K N 0.947 121.277 120.400 -0.117 0.000 2.026 320 K HA -0.170 4.150 4.320 0.000 0.000 0.208 320 K C 2.104 178.669 176.600 -0.058 0.000 1.048 320 K CA 1.721 57.925 56.287 -0.138 0.000 0.929 320 K CB -0.396 32.135 32.500 0.052 0.000 0.713 320 K HN 0.384 nan 8.250 nan 0.000 0.439 321 G N 1.218 110.013 108.800 -0.009 0.000 2.402 321 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 321 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 321 G C 1.515 176.403 174.900 -0.020 0.000 1.162 321 G CA 0.639 45.738 45.100 -0.003 0.000 0.777 321 G HN 0.205 nan 8.290 nan 0.000 0.539 322 L N 0.080 121.286 121.223 -0.028 0.000 2.012 322 L HA -0.152 4.189 4.340 0.000 0.000 0.210 322 L C 3.074 179.916 176.870 -0.046 0.000 1.073 322 L CA 1.018 55.837 54.840 -0.036 0.000 0.748 322 L CB -0.523 41.513 42.059 -0.038 0.000 0.891 322 L HN 0.263 nan 8.230 nan 0.000 0.431 323 C N -0.234 119.025 119.300 -0.068 0.000 2.429 323 C HA -0.144 4.316 4.460 0.000 0.000 0.277 323 C C 2.548 177.507 174.990 -0.051 0.000 1.262 323 C CA 0.572 59.548 59.018 -0.070 0.000 1.733 323 C CB -0.820 26.852 27.740 -0.113 0.000 2.010 323 C HN 0.498 nan 8.230 nan 0.000 0.483 324 E N -0.058 120.114 120.200 -0.046 0.000 2.338 324 E HA -0.124 4.226 4.350 0.000 0.000 0.197 324 E C 1.639 178.227 176.600 -0.021 0.000 1.007 324 E CA 0.663 57.047 56.400 -0.028 0.000 0.849 324 E CB -0.046 29.643 29.700 -0.018 0.000 0.774 324 E HN 0.598 nan 8.360 nan 0.000 0.506 325 R N -0.914 119.572 120.500 -0.023 0.000 2.586 325 R HA 0.146 4.486 4.340 0.000 0.000 0.336 325 R C 0.632 176.919 176.300 -0.021 0.000 1.060 325 R CA 0.388 56.477 56.100 -0.019 0.000 1.079 325 R CB 1.071 31.361 30.300 -0.017 0.000 1.317 325 R HN 0.194 nan 8.270 nan 0.000 0.568 326 G N 0.974 109.760 108.800 -0.023 0.000 2.176 326 G HA2 -0.229 3.731 3.960 0.000 0.000 0.232 326 G HA3 -0.229 3.731 3.960 0.000 0.000 0.232 326 G C -0.125 174.760 174.900 -0.024 0.000 0.986 326 G CA -0.533 44.555 45.100 -0.021 0.000 0.643 326 G HN 0.082 nan 8.290 nan 0.000 0.522 327 R N 0.574 121.056 120.500 -0.030 0.000 2.248 327 R HA 0.483 4.823 4.340 0.000 0.000 0.337 327 R C 0.896 177.178 176.300 -0.031 0.000 1.106 327 R CA -0.233 55.847 56.100 -0.034 0.000 0.959 327 R CB 0.838 31.114 30.300 -0.040 0.000 1.075 327 R HN 0.387 nan 8.270 nan 0.000 0.480 328 K N 0.749 121.138 120.400 -0.019 0.000 2.367 328 K HA 0.172 4.492 4.320 0.000 0.000 0.194 328 K C -0.027 176.590 176.600 0.029 0.000 1.027 328 K CA 0.289 56.575 56.287 -0.003 0.000 1.075 328 K CB 0.553 33.055 32.500 0.004 0.000 0.845 328 K HN 0.304 nan 8.250 nan 0.000 0.529 329 N N 0.990 119.702 118.700 0.019 0.000 2.448 329 N HA 0.351 5.091 4.740 0.000 0.000 0.279 329 N C -1.259 174.238 175.510 -0.021 0.000 1.025 329 N CA -0.306 52.786 53.050 0.070 0.000 0.898 329 N CB 1.974 40.464 38.487 0.005 0.000 1.303 329 N HN -0.061 nan 8.380 nan 0.000 0.495 330 I N 1.950 122.575 120.570 0.092 0.000 2.533 330 I HA 0.310 4.480 4.170 0.000 0.000 0.290 330 I C -1.026 175.160 176.117 0.114 0.000 1.056 330 I CA -0.892 60.416 61.300 0.014 0.000 1.057 330 I CB 2.575 40.581 38.000 0.011 0.000 1.240 330 I HN 0.192 nan 8.210 nan 0.000 0.423 331 L N 7.598 128.813 121.223 -0.014 0.000 2.316 331 L HA 0.549 4.889 4.340 0.000 0.000 0.280 331 L C -1.171 175.659 176.870 -0.067 0.000 1.006 331 L CA -0.167 54.702 54.840 0.048 0.000 0.836 331 L CB 1.079 43.117 42.059 -0.036 0.000 1.221 331 L HN 0.447 nan 8.230 nan 0.000 0.418 332 L N 5.793 127.002 121.223 -0.024 0.000 2.305 332 L HA 0.501 4.841 4.340 0.000 0.000 0.281 332 L C -0.580 176.237 176.870 -0.089 0.000 1.085 332 L CA -0.582 54.218 54.840 -0.066 0.000 0.813 332 L CB 1.467 43.514 42.059 -0.020 0.000 1.157 332 L HN 0.352 nan 8.230 nan 0.000 0.436 333 V N 4.938 124.758 119.914 -0.157 0.000 2.407 333 V HA 0.288 4.408 4.120 0.000 0.000 0.291 333 V C -2.090 174.004 176.094 0.001 0.000 1.018 333 V CA -1.543 60.686 62.300 -0.118 0.000 0.842 333 V CB 1.689 33.304 31.823 -0.345 0.000 0.996 333 V HN 0.598 nan 8.190 nan 0.000 0.426 334 P HA 0.156 nan 4.420 nan 0.000 0.263 334 P C 0.463 177.869 177.300 0.176 0.000 1.601 334 P CA 0.070 63.296 63.100 0.209 0.000 1.161 334 P CB 0.815 32.735 31.700 0.366 0.000 1.730 335 I N 2.592 123.170 120.570 0.013 0.000 3.428 335 I HA 0.092 4.262 4.170 0.000 0.000 0.286 335 I C 1.441 177.517 176.117 -0.069 0.000 1.287 335 I CA 0.546 61.677 61.300 -0.282 0.000 1.396 335 I CB -0.156 37.659 38.000 -0.309 0.000 1.062 335 I HN 0.287 nan 8.210 nan 0.000 0.471 336 A N -1.132 121.774 122.820 0.143 0.000 2.628 336 A HA 0.374 4.694 4.320 0.000 0.000 0.267 336 A C -0.129 177.693 177.584 0.397 0.000 1.159 336 A CA -0.257 51.926 52.037 0.244 0.000 0.972 336 A CB -0.084 19.097 19.000 0.301 0.000 1.211 336 A HN 0.185 nan 8.150 nan 0.000 0.576 337 F N 0.370 120.415 119.950 0.157 0.000 2.630 337 F HA 0.360 4.887 4.527 0.000 0.000 0.325 337 F C 0.929 176.776 175.800 0.078 0.000 1.184 337 F CA 0.162 58.202 58.000 0.067 0.000 1.011 337 F CB 1.712 40.663 39.000 -0.082 0.000 1.268 337 F HN 0.007 nan 8.300 nan 0.000 0.480 338 T N -0.370 113.922 114.554 -0.438 0.000 3.107 338 T HA 0.324 4.674 4.350 0.000 0.000 0.249 338 T C 0.461 174.983 174.700 -0.296 0.000 1.096 338 T CA 0.089 61.994 62.100 -0.325 0.000 1.012 338 T CB -0.041 68.554 68.868 -0.455 0.000 0.977 338 T HN 0.295 nan 8.240 nan 0.000 0.527 339 S N 1.165 116.759 115.700 -0.176 0.000 2.607 339 S HA 0.481 4.951 4.470 0.000 0.000 0.303 339 S C -0.827 173.989 174.600 0.360 0.000 1.086 339 S CA -0.767 57.450 58.200 0.028 0.000 0.995 339 S CB 1.299 64.548 63.200 0.082 0.000 1.084 339 S HN 0.315 nan 8.310 nan 0.000 0.507 340 D N 2.797 123.337 120.400 0.233 0.000 2.525 340 D HA 0.181 4.821 4.640 0.000 0.000 0.235 340 D C 0.372 176.882 176.300 0.350 0.000 1.137 340 D CA 1.052 55.180 54.000 0.213 0.000 0.868 340 D CB 0.188 41.095 40.800 0.178 0.000 1.180 340 D HN 0.639 nan 8.370 nan 0.000 0.465 341 H N -0.442 118.744 119.070 0.193 0.000 2.947 341 H HA 0.422 4.978 4.556 0.000 0.000 0.290 341 H C -0.159 175.186 175.328 0.028 0.000 1.430 341 H CA -0.991 55.140 56.048 0.138 0.000 1.189 341 H CB -0.029 29.812 29.762 0.132 0.000 1.875 341 H HN 0.175 nan 8.280 nan 0.000 0.568 342 I N 1.483 122.080 120.570 0.045 0.000 2.710 342 I HA -0.028 4.142 4.170 0.000 0.000 0.286 342 I C 0.838 176.904 176.117 -0.084 0.000 1.181 342 I CA 0.558 61.792 61.300 -0.109 0.000 1.430 342 I CB 0.369 38.250 38.000 -0.199 0.000 1.367 342 I HN 0.405 nan 8.210 nan 0.000 0.577 343 E N 3.318 123.445 120.200 -0.122 0.000 2.330 343 E HA 0.306 4.656 4.350 0.000 0.000 0.256 343 E C -0.048 176.489 176.600 -0.106 0.000 1.146 343 E CA -0.621 55.709 56.400 -0.116 0.000 0.945 343 E CB 0.999 30.638 29.700 -0.103 0.000 1.182 343 E HN 0.682 nan 8.360 nan 0.000 0.480 344 T N -1.572 112.926 114.554 -0.093 0.000 2.862 344 T HA 0.137 4.487 4.350 0.000 0.000 0.276 344 T C 1.012 175.615 174.700 -0.162 0.000 0.974 344 T CA -0.756 61.277 62.100 -0.112 0.000 0.966 344 T CB 0.745 69.575 68.868 -0.064 0.000 1.072 344 T HN 0.345 nan 8.240 nan 0.000 0.538 345 L N 0.215 121.271 121.223 -0.279 0.000 2.042 345 L HA -0.008 4.332 4.340 0.000 0.000 0.210 345 L C 2.199 178.811 176.870 -0.431 0.000 1.076 345 L CA 1.718 56.279 54.840 -0.465 0.000 0.749 345 L CB -1.077 40.527 42.059 -0.758 0.000 0.893 345 L HN 0.817 nan 8.230 nan 0.000 0.432 346 Y N -0.524 119.727 120.300 -0.081 0.000 2.516 346 Y HA -0.070 4.480 4.550 0.000 0.000 0.291 346 Y C 2.323 178.215 175.900 -0.013 0.000 1.131 346 Y CA 0.786 58.877 58.100 -0.016 0.000 1.281 346 Y CB -0.061 38.402 38.460 0.006 0.000 1.013 346 Y HN 0.343 nan 8.280 nan 0.000 0.554 347 E N -0.140 120.098 120.200 0.064 0.000 2.170 347 E HA -0.055 4.295 4.350 0.000 0.000 0.191 347 E C 1.609 178.206 176.600 -0.006 0.000 0.981 347 E CA 0.814 57.228 56.400 0.023 0.000 0.830 347 E CB 0.072 29.767 29.700 -0.008 0.000 0.775 347 E HN 0.479 nan 8.360 nan 0.000 0.470 348 L N 0.132 121.329 121.223 -0.042 0.000 2.470 348 L HA 0.153 4.493 4.340 0.000 0.000 0.219 348 L C 0.798 177.651 176.870 -0.028 0.000 1.071 348 L CA 0.071 54.882 54.840 -0.048 0.000 0.850 348 L CB 0.573 42.584 42.059 -0.081 0.000 1.040 348 L HN -0.025 nan 8.230 nan 0.000 0.475 349 D N 0.650 121.035 120.400 -0.025 0.000 2.349 349 D HA 0.159 4.799 4.640 0.000 0.000 0.232 349 D C 0.964 177.330 176.300 0.109 0.000 1.071 349 D CA -0.274 53.744 54.000 0.031 0.000 0.832 349 D CB 1.771 42.569 40.800 -0.004 0.000 1.086 349 D HN -0.098 nan 8.370 nan 0.000 0.504 350 I N 3.198 123.819 120.570 0.084 0.000 2.315 350 I HA -0.189 3.981 4.170 0.000 0.000 0.248 350 I C 2.087 178.257 176.117 0.089 0.000 1.117 350 I CA 0.838 62.184 61.300 0.075 0.000 1.404 350 I CB -1.042 36.983 38.000 0.043 0.000 1.071 350 I HN 0.489 nan 8.210 nan 0.000 0.419 351 E N 0.850 121.106 120.200 0.093 0.000 2.051 351 E HA -0.243 4.107 4.350 0.000 0.000 0.192 351 E C 2.352 178.968 176.600 0.027 0.000 0.991 351 E CA 1.535 57.958 56.400 0.038 0.000 0.799 351 E CB -0.904 28.800 29.700 0.008 0.000 0.748 351 E HN 0.479 nan 8.360 nan 0.000 0.449 352 Y N 2.463 122.790 120.300 0.045 0.000 2.145 352 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 352 Y C 3.090 179.130 175.900 0.233 0.000 1.145 352 Y CA 1.903 60.075 58.100 0.120 0.000 1.148 352 Y CB -0.380 38.078 38.460 -0.005 0.000 0.981 352 Y HN 0.135 nan 8.280 nan 0.000 0.507 353 S N -0.360 115.557 115.700 0.361 0.000 2.399 353 S HA -0.259 4.211 4.470 0.000 0.000 0.231 353 S C 1.739 176.417 174.600 0.130 0.000 1.022 353 S CA 1.457 59.815 58.200 0.263 0.000 0.983 353 S CB -0.499 62.812 63.200 0.185 0.000 0.803 353 S HN 0.548 nan 8.310 nan 0.000 0.480 354 Q N 0.637 120.494 119.800 0.095 0.000 2.016 354 Q HA 0.005 4.345 4.340 0.000 0.000 0.200 354 Q C 2.438 178.452 176.000 0.024 0.000 0.978 354 Q CA 1.564 57.392 55.803 0.042 0.000 0.833 354 Q CB -0.511 28.240 28.738 0.023 0.000 0.895 354 Q HN 0.473 nan 8.270 nan 0.000 0.427 355 V N 1.111 121.035 119.914 0.015 0.000 2.278 355 V HA -0.300 3.820 4.120 0.000 0.000 0.251 355 V C 2.217 178.315 176.094 0.008 0.000 1.062 355 V CA 1.703 63.998 62.300 -0.008 0.000 1.038 355 V CB -0.584 31.207 31.823 -0.054 0.000 0.646 355 V HN 0.309 nan 8.190 nan 0.000 0.447 356 L N 0.469 121.712 121.223 0.033 0.000 1.989 356 L HA -0.147 4.193 4.340 0.000 0.000 0.211 356 L C 2.496 179.345 176.870 -0.036 0.000 1.071 356 L CA 2.479 57.300 54.840 -0.031 0.000 0.749 356 L CB -1.006 40.977 42.059 -0.127 0.000 0.890 356 L HN 0.271 nan 8.230 nan 0.000 0.431 357 A N -1.350 121.461 122.820 -0.015 0.000 2.019 357 A HA -0.224 4.096 4.320 0.000 0.000 0.219 357 A C 2.281 179.859 177.584 -0.011 0.000 1.164 357 A CA 1.900 53.929 52.037 -0.013 0.000 0.644 357 A CB -0.421 18.579 19.000 -0.000 0.000 0.805 357 A HN 0.502 nan 8.150 nan 0.000 0.449 358 K N -0.539 119.856 120.400 -0.009 0.000 2.044 358 K HA -0.026 4.294 4.320 0.000 0.000 0.204 358 K C 1.995 178.587 176.600 -0.013 0.000 1.045 358 K CA 1.317 57.598 56.287 -0.010 0.000 0.951 358 K CB -0.135 32.360 32.500 -0.010 0.000 0.738 358 K HN 0.544 nan 8.250 nan 0.000 0.443 359 E N -0.116 120.075 120.200 -0.015 0.000 2.072 359 E HA -0.155 4.196 4.350 0.000 0.000 0.191 359 E C 1.477 178.066 176.600 -0.018 0.000 0.985 359 E CA 1.467 57.858 56.400 -0.015 0.000 0.801 359 E CB 0.095 29.787 29.700 -0.014 0.000 0.750 359 E HN 0.495 nan 8.360 nan 0.000 0.452 360 C N -2.064 117.221 119.300 -0.025 0.000 3.512 360 C HA 0.614 5.074 4.460 0.000 0.000 0.276 360 C C 1.219 176.194 174.990 -0.026 0.000 1.592 360 C CA -0.395 58.607 59.018 -0.026 0.000 1.803 360 C CB -0.259 27.460 27.740 -0.034 0.000 2.996 360 C HN 0.394 nan 8.230 nan 0.000 0.590 361 G N 1.784 110.571 108.800 -0.022 0.000 2.314 361 G HA2 -0.131 3.829 3.960 0.000 0.000 0.292 361 G HA3 -0.131 3.829 3.960 0.000 0.000 0.292 361 G C -0.016 174.875 174.900 -0.015 0.000 1.059 361 G CA 0.481 45.572 45.100 -0.015 0.000 0.982 361 G HN 1.413 nan 8.290 nan 0.000 0.505 362 V N -0.693 119.206 119.914 -0.025 0.000 2.694 362 V HA 0.274 4.394 4.120 0.000 0.000 0.306 362 V C 1.272 177.367 176.094 0.001 0.000 1.054 362 V CA 1.593 63.881 62.300 -0.021 0.000 1.161 362 V CB 0.932 32.726 31.823 -0.049 0.000 0.916 362 V HN 0.642 nan 8.190 nan 0.000 0.490 363 E N 4.071 124.284 120.200 0.021 0.000 2.206 363 E HA 0.231 4.581 4.350 0.000 0.000 0.195 363 E C -0.108 176.518 176.600 0.044 0.000 0.935 363 E CA 0.370 56.790 56.400 0.034 0.000 0.875 363 E CB 0.414 30.142 29.700 0.048 0.000 0.841 363 E HN 0.856 nan 8.360 nan 0.000 0.477 364 N N 0.228 118.979 118.700 0.085 0.000 2.578 364 N HA 0.324 5.064 4.740 0.000 0.000 0.282 364 N C -1.632 173.969 175.510 0.150 0.000 1.119 364 N CA -0.198 52.901 53.050 0.081 0.000 0.948 364 N CB 2.219 40.774 38.487 0.113 0.000 1.546 364 N HN -0.109 nan 8.380 nan 0.000 0.525 365 I N 2.126 122.737 120.570 0.069 0.000 2.382 365 I HA 0.467 4.637 4.170 0.000 0.000 0.286 365 I C -0.167 175.976 176.117 0.043 0.000 1.002 365 I CA -0.470 60.885 61.300 0.093 0.000 1.135 365 I CB 1.168 39.203 38.000 0.059 0.000 1.288 365 I HN 0.287 nan 8.210 nan 0.000 0.448 366 R N 4.785 125.342 120.500 0.094 0.000 2.854 366 R HA 0.674 5.014 4.340 0.000 0.000 0.271 366 R C -0.694 175.646 176.300 0.066 0.000 0.996 366 R CA -1.086 55.027 56.100 0.021 0.000 0.961 366 R CB 2.884 33.127 30.300 -0.095 0.000 1.182 366 R HN 0.499 nan 8.270 nan 0.000 0.479 367 R N 0.955 121.474 120.500 0.031 0.000 2.513 367 R HA 0.470 4.810 4.340 0.000 0.000 0.301 367 R C -0.907 175.414 176.300 0.035 0.000 0.968 367 R CA -0.396 55.718 56.100 0.023 0.000 0.872 367 R CB 1.778 32.074 30.300 -0.007 0.000 1.177 367 R HN 0.793 nan 8.270 nan 0.000 0.444 368 A N 3.215 126.063 122.820 0.047 0.000 2.507 368 A HA 0.022 4.342 4.320 0.000 0.000 0.235 368 A C 0.048 177.681 177.584 0.082 0.000 1.070 368 A CA -0.010 52.070 52.037 0.072 0.000 0.768 368 A CB 0.235 19.294 19.000 0.099 0.000 1.011 368 A HN 0.878 nan 8.150 nan 0.000 0.502 369 E N 1.292 121.535 120.200 0.071 0.000 2.373 369 E HA 0.230 4.580 4.350 0.000 0.000 0.267 369 E C -0.210 176.502 176.600 0.187 0.000 1.032 369 E CA -0.209 56.216 56.400 0.041 0.000 0.889 369 E CB 0.461 30.066 29.700 -0.157 0.000 0.984 369 E HN 0.649 nan 8.360 nan 0.000 0.425 370 S N 3.689 119.408 115.700 0.033 0.000 2.572 370 S HA 0.032 4.502 4.470 0.000 0.000 0.279 370 S C 1.413 175.890 174.600 -0.204 0.000 1.341 370 S CA -0.501 57.661 58.200 -0.063 0.000 1.043 370 S CB 0.637 63.764 63.200 -0.122 0.000 0.887 370 S HN 0.485 nan 8.310 nan 0.000 0.516 371 L N 2.105 123.049 121.223 -0.466 0.000 2.007 371 L HA -0.028 4.312 4.340 0.000 0.000 0.205 371 L C 1.361 177.751 176.870 -0.801 0.000 1.073 371 L CA 0.742 55.089 54.840 -0.822 0.000 0.744 371 L CB -0.563 40.701 42.059 -1.324 0.000 0.898 371 L HN 0.691 nan 8.230 nan 0.000 0.435 372 N N 0.166 118.345 118.700 -0.869 0.000 2.256 372 N HA -0.049 4.691 4.740 0.000 0.000 0.277 372 N C 0.591 175.654 175.510 -0.745 0.000 1.362 372 N CA 0.604 53.339 53.050 -0.525 0.000 0.861 372 N CB 0.312 38.602 38.487 -0.330 0.000 1.136 372 N HN 0.516 nan 8.380 nan 0.000 0.492 373 G N 3.376 111.957 108.800 -0.365 0.000 2.893 373 G HA2 -0.229 3.731 3.960 0.000 0.000 0.160 373 G HA3 -0.229 3.731 3.960 0.000 0.000 0.160 373 G C -0.029 174.866 174.900 -0.010 0.000 2.432 373 G CA -0.448 44.422 45.100 -0.383 0.000 1.388 373 G HN 0.671 nan 8.290 nan 0.000 0.415 374 N N 3.268 121.961 118.700 -0.013 0.000 2.217 374 N HA 0.159 4.899 4.740 0.000 0.000 0.268 374 N C -0.617 174.956 175.510 0.106 0.000 1.290 374 N CA 0.038 53.133 53.050 0.077 0.000 0.831 374 N CB 1.357 39.909 38.487 0.109 0.000 1.057 374 N HN 0.184 nan 8.380 nan 0.000 0.481 375 P HA -0.141 nan 4.420 nan 0.000 0.223 375 P C 1.233 178.556 177.300 0.038 0.000 1.151 375 P CA 0.581 63.715 63.100 0.056 0.000 0.787 375 P CB 0.172 31.896 31.700 0.040 0.000 0.788 376 L N -1.438 119.816 121.223 0.052 0.000 2.217 376 L HA 0.045 4.385 4.340 0.000 0.000 0.211 376 L C 2.356 179.255 176.870 0.049 0.000 1.107 376 L CA 1.192 56.051 54.840 0.032 0.000 0.783 376 L CB -1.284 40.795 42.059 0.032 0.000 0.919 376 L HN -0.206 nan 8.230 nan 0.000 0.442 377 F N -0.786 119.112 119.950 -0.088 0.000 2.113 377 F HA -0.240 4.287 4.527 0.000 0.000 0.297 377 F C 2.498 178.242 175.800 -0.093 0.000 1.103 377 F CA 1.638 59.572 58.000 -0.110 0.000 1.248 377 F CB -0.044 38.867 39.000 -0.148 0.000 0.999 377 F HN 0.034 nan 8.300 nan 0.000 0.475 378 S N 0.117 115.750 115.700 -0.111 0.000 2.370 378 S HA -0.264 4.206 4.470 0.000 0.000 0.226 378 S C 1.956 176.435 174.600 -0.201 0.000 1.033 378 S CA 1.555 59.644 58.200 -0.186 0.000 1.011 378 S CB -0.381 62.772 63.200 -0.079 0.000 0.852 378 S HN 0.337 nan 8.310 nan 0.000 0.457 379 K N 1.187 121.508 120.400 -0.131 0.000 2.097 379 K HA -0.062 4.258 4.320 0.000 0.000 0.206 379 K C 2.204 178.709 176.600 -0.157 0.000 1.049 379 K CA 1.122 57.342 56.287 -0.112 0.000 0.933 379 K CB -0.330 32.136 32.500 -0.056 0.000 0.717 379 K HN 0.297 nan 8.250 nan 0.000 0.442 380 A N 1.425 124.120 122.820 -0.208 0.000 1.883 380 A HA -0.157 4.163 4.320 0.000 0.000 0.217 380 A C 2.107 179.391 177.584 -0.499 0.000 1.186 380 A CA 1.467 53.334 52.037 -0.284 0.000 0.624 380 A CB -0.656 18.199 19.000 -0.241 0.000 0.822 380 A HN 0.320 nan 8.150 nan 0.000 0.444 381 L N -0.982 119.917 121.223 -0.539 0.000 2.056 381 L HA -0.176 4.164 4.340 0.000 0.000 0.207 381 L C 3.110 179.798 176.870 -0.304 0.000 1.078 381 L CA 1.095 55.681 54.840 -0.423 0.000 0.749 381 L CB -0.666 41.169 42.059 -0.373 0.000 0.901 381 L HN 0.442 nan 8.230 nan 0.000 0.433 382 A N 0.060 122.729 122.820 -0.252 0.000 1.902 382 A HA -0.287 4.033 4.320 0.000 0.000 0.217 382 A C 1.952 179.432 177.584 -0.172 0.000 1.181 382 A CA 2.094 54.007 52.037 -0.206 0.000 0.623 382 A CB -0.693 18.205 19.000 -0.171 0.000 0.818 382 A HN 0.446 nan 8.150 nan 0.000 0.443 383 D N -0.349 119.963 120.400 -0.146 0.000 2.123 383 D HA -0.145 4.495 4.640 0.000 0.000 0.196 383 D C 1.822 178.054 176.300 -0.114 0.000 0.992 383 D CA 1.325 55.309 54.000 -0.027 0.000 0.833 383 D CB -0.171 40.678 40.800 0.081 0.000 0.954 383 D HN 0.416 nan 8.370 nan 0.000 0.455 384 L N -0.475 120.515 121.223 -0.388 0.000 2.012 384 L HA -0.172 4.168 4.340 0.000 0.000 0.210 384 L C 2.540 179.150 176.870 -0.432 0.000 1.073 384 L CA 0.777 55.313 54.840 -0.507 0.000 0.748 384 L CB -0.337 41.199 42.059 -0.873 0.000 0.891 384 L HN 0.071 nan 8.230 nan 0.000 0.431 385 V N -1.161 118.461 119.914 -0.486 0.000 2.358 385 V HA -0.321 3.799 4.120 0.000 0.000 0.246 385 V C 2.400 178.438 176.094 -0.093 0.000 1.047 385 V CA 1.839 63.919 62.300 -0.366 0.000 1.035 385 V CB -0.799 30.805 31.823 -0.365 0.000 0.658 385 V HN 0.540 nan 8.190 nan 0.000 0.452 386 H N 0.092 119.055 119.070 -0.178 0.000 2.290 386 H HA -0.174 4.382 4.556 0.000 0.000 0.298 386 H C 2.537 177.832 175.328 -0.054 0.000 1.087 386 H CA 1.839 57.827 56.048 -0.100 0.000 1.291 386 H CB 0.189 29.896 29.762 -0.092 0.000 1.369 386 H HN 0.407 nan 8.280 nan 0.000 0.492 387 S N -0.657 114.961 115.700 -0.135 0.000 2.370 387 S HA -0.216 4.254 4.470 0.000 0.000 0.226 387 S C 1.902 176.451 174.600 -0.086 0.000 1.033 387 S CA 1.503 59.617 58.200 -0.143 0.000 1.011 387 S CB -0.478 62.702 63.200 -0.034 0.000 0.852 387 S HN 0.607 nan 8.310 nan 0.000 0.457 388 H N 1.260 120.235 119.070 -0.158 0.000 2.319 388 H HA 0.004 4.560 4.556 0.000 0.000 0.299 388 H C 1.845 177.117 175.328 -0.094 0.000 1.092 388 H CA 1.868 57.839 56.048 -0.128 0.000 1.302 388 H CB -0.384 29.269 29.762 -0.181 0.000 1.373 388 H HN 0.357 nan 8.280 nan 0.000 0.497 389 I N 0.211 120.717 120.570 -0.108 0.000 2.179 389 I HA -0.281 3.889 4.170 0.000 0.000 0.242 389 I C 2.451 178.478 176.117 -0.149 0.000 1.088 389 I CA 1.272 62.496 61.300 -0.127 0.000 1.357 389 I CB -0.335 37.673 38.000 0.013 0.000 1.051 389 I HN 0.400 nan 8.210 nan 0.000 0.409 390 Q N 0.356 120.048 119.800 -0.179 0.000 2.135 390 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 390 Q C 2.420 178.339 176.000 -0.135 0.000 0.981 390 Q CA 2.080 57.779 55.803 -0.172 0.000 0.856 390 Q CB -0.432 28.151 28.738 -0.257 0.000 0.902 390 Q HN 0.630 nan 8.270 nan 0.000 0.425 391 S N 0.208 115.821 115.700 -0.145 0.000 2.453 391 S HA -0.125 4.345 4.470 0.000 0.000 0.231 391 S C 0.932 175.459 174.600 -0.121 0.000 1.005 391 S CA 0.834 58.965 58.200 -0.115 0.000 0.949 391 S CB -0.095 63.050 63.200 -0.093 0.000 0.774 391 S HN 0.388 nan 8.310 nan 0.000 0.510 392 N N 1.665 120.265 118.700 -0.167 0.000 2.713 392 N HA -0.195 4.545 4.740 0.000 0.000 0.251 392 N C -0.294 175.132 175.510 -0.141 0.000 1.117 392 N CA 1.277 54.237 53.050 -0.150 0.000 0.770 392 N CB -1.556 36.880 38.487 -0.085 0.000 1.137 392 N HN 0.985 nan 8.380 nan 0.000 0.566 393 E N -0.270 119.826 120.200 -0.174 0.000 2.383 393 E HA 0.112 4.462 4.350 0.000 0.000 0.264 393 E C 0.852 177.436 176.600 -0.026 0.000 1.050 393 E CA -0.289 56.070 56.400 -0.068 0.000 0.896 393 E CB 0.578 30.277 29.700 -0.001 0.000 0.982 393 E HN 0.360 nan 8.360 nan 0.000 0.424 394 L N 1.210 122.485 121.223 0.086 0.000 2.416 394 L HA 0.186 4.526 4.340 0.000 0.000 0.216 394 L C 0.485 177.508 176.870 0.256 0.000 1.098 394 L CA 0.168 55.123 54.840 0.192 0.000 0.840 394 L CB 0.083 42.246 42.059 0.174 0.000 0.981 394 L HN 0.857 nan 8.230 nan 0.000 0.462 395 C N -4.290 115.120 119.300 0.183 0.000 3.165 395 C HA 0.423 4.883 4.460 0.000 0.000 0.345 395 C C 0.222 175.266 174.990 0.091 0.000 1.367 395 C CA -1.222 57.867 59.018 0.119 0.000 1.205 395 C CB 0.739 28.523 27.740 0.073 0.000 1.447 395 C HN 0.218 nan 8.230 nan 0.000 0.451 396 S N 0.720 116.454 115.700 0.057 0.000 2.584 396 S HA 0.282 4.753 4.470 0.000 0.000 0.270 396 S C 0.901 175.513 174.600 0.020 0.000 1.346 396 S CA 0.637 58.864 58.200 0.044 0.000 1.018 396 S CB 1.032 64.253 63.200 0.034 0.000 0.899 396 S HN 1.176 nan 8.310 nan 0.000 0.542 397 K N 0.834 121.245 120.400 0.018 0.000 2.103 397 K HA -0.108 4.212 4.320 0.000 0.000 0.207 397 K C 2.209 178.798 176.600 -0.019 0.000 1.048 397 K CA 1.647 57.938 56.287 0.006 0.000 0.930 397 K CB -0.427 32.078 32.500 0.009 0.000 0.716 397 K HN 0.638 nan 8.250 nan 0.000 0.444 398 Q N 0.014 119.792 119.800 -0.037 0.000 2.181 398 Q HA -0.156 4.184 4.340 0.000 0.000 0.205 398 Q C 1.982 177.895 176.000 -0.145 0.000 0.980 398 Q CA 1.115 56.866 55.803 -0.086 0.000 0.862 398 Q CB -0.343 28.332 28.738 -0.105 0.000 0.905 398 Q HN 0.302 nan 8.270 nan 0.000 0.429 399 L N 1.016 122.154 121.223 -0.141 0.000 2.275 399 L HA -0.104 4.236 4.340 0.000 0.000 0.215 399 L C 2.192 179.023 176.870 -0.064 0.000 1.119 399 L CA 1.929 56.673 54.840 -0.159 0.000 0.790 399 L CB -0.626 41.377 42.059 -0.092 0.000 0.919 399 L HN 0.299 nan 8.230 nan 0.000 0.443 400 T N -2.977 111.558 114.554 -0.031 0.000 3.113 400 T HA -0.019 4.331 4.350 0.000 0.000 0.263 400 T C 0.519 175.211 174.700 -0.013 0.000 1.143 400 T CA 0.141 62.240 62.100 -0.002 0.000 1.090 400 T CB -0.351 68.523 68.868 0.010 0.000 0.922 400 T HN 0.083 nan 8.240 nan 0.000 0.521 401 L N 1.698 122.900 121.223 -0.035 0.000 2.319 401 L HA 0.637 4.977 4.340 0.000 0.000 0.281 401 L C -0.422 176.427 176.870 -0.034 0.000 1.005 401 L CA -0.537 54.285 54.840 -0.029 0.000 0.828 401 L CB 1.867 43.909 42.059 -0.029 0.000 1.227 401 L HN 0.016 nan 8.230 nan 0.000 0.415 402 S N 2.541 118.232 115.700 -0.015 0.000 2.645 402 S HA 0.352 4.822 4.470 0.000 0.000 0.266 402 S C -0.180 174.419 174.600 -0.002 0.000 1.258 402 S CA -0.596 57.601 58.200 -0.005 0.000 0.990 402 S CB 0.686 63.888 63.200 0.004 0.000 0.967 402 S HN 0.801 nan 8.310 nan 0.000 0.556 403 C N 3.085 122.392 119.300 0.011 0.000 2.611 403 C HA 0.093 4.553 4.460 0.000 0.000 0.416 403 C C -0.729 174.261 174.990 -0.000 0.000 1.366 403 C CA -0.807 58.216 59.018 0.009 0.000 1.761 403 C CB -0.575 27.173 27.740 0.013 0.000 2.619 403 C HN 0.710 nan 8.230 nan 0.000 0.606 404 P HA -0.099 nan 4.420 nan 0.000 0.217 404 P C 0.553 177.848 177.300 -0.008 0.000 1.148 404 P CA 1.465 64.562 63.100 -0.006 0.000 0.828 404 P CB 0.068 31.764 31.700 -0.007 0.000 0.783 405 L N -2.279 118.937 121.223 -0.011 0.000 3.110 405 L HA 0.222 4.562 4.340 0.000 0.000 0.266 405 L C 0.420 177.281 176.870 -0.015 0.000 1.257 405 L CA -0.718 54.113 54.840 -0.015 0.000 1.038 405 L CB -0.063 41.984 42.059 -0.020 0.000 1.395 405 L HN -0.064 nan 8.230 nan 0.000 0.566 406 C N 1.463 120.757 119.300 -0.009 0.000 2.523 406 C HA 0.108 4.568 4.460 0.000 0.000 0.406 406 C C 1.814 176.798 174.990 -0.010 0.000 1.449 406 C CA 0.093 59.107 59.018 -0.008 0.000 1.588 406 C CB 0.003 27.743 27.740 0.001 0.000 2.514 406 C HN 0.461 nan 8.230 nan 0.000 0.606 407 V N 3.499 123.405 119.914 -0.013 0.000 3.176 407 V HA 0.328 4.448 4.120 0.000 0.000 0.332 407 V C 0.389 176.479 176.094 -0.008 0.000 1.414 407 V CA 0.046 62.339 62.300 -0.011 0.000 1.133 407 V CB -0.838 30.976 31.823 -0.015 0.000 1.088 407 V HN 0.853 nan 8.190 nan 0.000 0.473 408 N N 2.904 121.600 118.700 -0.006 0.000 2.501 408 N HA 0.451 5.191 4.740 0.000 0.000 0.245 408 N C -1.272 174.236 175.510 -0.002 0.000 0.974 408 N CA -2.172 50.877 53.050 -0.002 0.000 0.941 408 N CB 2.136 40.622 38.487 -0.001 0.000 1.122 408 N HN 0.136 nan 8.380 nan 0.000 0.507 409 P HA -0.100 nan 4.420 nan 0.000 0.225 409 P C 1.127 178.412 177.300 -0.024 0.000 1.148 409 P CA 0.601 63.698 63.100 -0.006 0.000 0.779 409 P CB 0.555 32.259 31.700 0.006 0.000 0.780 410 V N -0.099 119.808 119.914 -0.012 0.000 2.548 410 V HA -0.206 3.914 4.120 0.000 0.000 0.249 410 V C 2.807 178.839 176.094 -0.103 0.000 1.055 410 V CA 1.563 63.838 62.300 -0.043 0.000 1.065 410 V CB -1.504 30.349 31.823 0.050 0.000 0.681 410 V HN 0.185 nan 8.190 nan 0.000 0.462 411 C N -0.161 119.116 119.300 -0.039 0.000 2.393 411 C HA -0.221 4.239 4.460 0.000 0.000 0.276 411 C C 2.908 177.876 174.990 -0.037 0.000 1.215 411 C CA 1.631 60.641 59.018 -0.014 0.000 1.743 411 C CB -1.178 26.574 27.740 0.019 0.000 2.044 411 C HN 0.565 nan 8.230 nan 0.000 0.464 412 R N 0.825 121.294 120.500 -0.051 0.000 2.081 412 R HA -0.142 4.198 4.340 0.000 0.000 0.235 412 R C 2.122 178.354 176.300 -0.113 0.000 1.131 412 R CA 1.513 57.581 56.100 -0.053 0.000 0.960 412 R CB -0.256 30.020 30.300 -0.039 0.000 0.856 412 R HN 0.519 nan 8.270 nan 0.000 0.436 413 E N -0.160 119.897 120.200 -0.239 0.000 2.077 413 E HA -0.140 4.210 4.350 0.000 0.000 0.193 413 E C 1.935 178.215 176.600 -0.533 0.000 0.989 413 E CA 1.760 57.872 56.400 -0.480 0.000 0.800 413 E CB -0.402 28.787 29.700 -0.851 0.000 0.746 413 E HN 0.376 nan 8.360 nan 0.000 0.452 414 T N 1.418 115.722 114.554 -0.418 0.000 2.777 414 T HA -0.121 4.229 4.350 0.000 0.000 0.266 414 T C 1.852 176.666 174.700 0.189 0.000 1.040 414 T CA 1.344 63.371 62.100 -0.123 0.000 1.141 414 T CB -0.027 68.855 68.868 0.024 0.000 0.868 414 T HN 0.158 nan 8.240 nan 0.000 0.444 415 K N 1.131 121.608 120.400 0.129 0.000 2.020 415 K HA -0.155 4.165 4.320 0.000 0.000 0.212 415 K C 2.450 179.155 176.600 0.175 0.000 1.050 415 K CA 1.820 58.212 56.287 0.176 0.000 0.929 415 K CB -0.296 32.251 32.500 0.078 0.000 0.714 415 K HN 0.212 nan 8.250 nan 0.000 0.443 416 S N 0.640 116.388 115.700 0.080 0.000 2.383 416 S HA -0.155 4.315 4.470 0.000 0.000 0.229 416 S C 1.526 176.168 174.600 0.070 0.000 1.030 416 S CA 1.355 59.590 58.200 0.059 0.000 1.002 416 S CB -0.506 62.704 63.200 0.016 0.000 0.829 416 S HN 0.413 nan 8.310 nan 0.000 0.467 417 F N 1.658 121.555 119.950 -0.088 0.000 2.065 417 F HA -0.217 4.310 4.527 0.000 0.000 0.298 417 F C 1.757 177.396 175.800 -0.268 0.000 1.112 417 F CA 1.632 59.515 58.000 -0.196 0.000 1.212 417 F CB -0.472 38.367 39.000 -0.270 0.000 0.975 417 F HN 0.156 nan 8.300 nan 0.000 0.476 418 F N 0.204 120.271 119.950 0.196 0.000 2.163 418 F HA -0.139 4.388 4.527 0.000 0.000 0.297 418 F C 2.799 178.623 175.800 0.040 0.000 1.094 418 F CA 1.686 59.753 58.000 0.113 0.000 1.290 418 F CB -1.231 37.897 39.000 0.213 0.000 1.017 418 F HN 0.061 nan 8.300 nan 0.000 0.483 419 T N -3.765 110.910 114.554 0.202 0.000 2.995 419 T HA -0.078 4.272 4.350 0.000 0.000 0.269 419 T C 1.659 176.385 174.700 0.043 0.000 1.091 419 T CA 1.303 63.474 62.100 0.118 0.000 1.128 419 T CB -0.485 68.437 68.868 0.090 0.000 0.891 419 T HN 0.087 nan 8.240 nan 0.000 0.492 420 S N 0.984 116.678 115.700 -0.010 0.000 2.575 420 S HA 0.183 4.654 4.470 0.000 0.000 0.215 420 S C 0.671 175.214 174.600 -0.095 0.000 0.966 420 S CA -0.331 57.838 58.200 -0.052 0.000 0.911 420 S CB -0.096 63.067 63.200 -0.063 0.000 0.780 420 S HN 0.482 nan 8.310 nan 0.000 0.514 421 Q N 1.912 121.649 119.800 -0.106 0.000 2.364 421 Q HA 0.117 4.457 4.340 0.000 0.000 0.267 421 Q C 0.243 176.206 176.000 -0.062 0.000 0.999 421 Q CA 0.131 55.855 55.803 -0.132 0.000 0.886 421 Q CB 0.345 29.035 28.738 -0.081 0.000 1.243 421 Q HN 0.449 nan 8.270 nan 0.000 0.415 422 Q N 1.597 121.357 119.800 -0.066 0.000 2.315 422 Q HA 0.163 4.503 4.340 0.000 0.000 0.289 422 Q C -0.858 175.129 176.000 -0.021 0.000 1.044 422 Q CA 0.083 55.863 55.803 -0.039 0.000 0.920 422 Q CB 0.246 28.960 28.738 -0.040 0.000 1.214 422 Q HN 0.475 nan 8.270 nan 0.000 0.392 423 L N 0.000 121.212 121.223 -0.018 0.000 2.949 423 L HA 0.000 4.340 4.340 0.000 0.000 0.249 423 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 423 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 423 L HN 0.000 nan 8.230 nan 0.000 0.502