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 2hrc_1_A DATA FIRST_RESID 65 DATA SEQUENCE RKPKTGILML NMGGPETLGD VHDFLLRLFL DRDLMTLPIQ NKLAPFIAKR DATA SEQUENCE LTPKIQEQYR 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 0.000 176.283 176.300 -0.028 0.000 0.893 65 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 65 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 66 K N 3.625 124.009 120.400 -0.026 0.000 2.326 66 K HA 0.627 4.956 4.320 0.016 0.000 0.275 66 K C -1.641 174.940 176.600 -0.031 0.000 1.018 66 K CA -0.797 55.475 56.287 -0.024 0.000 0.962 66 K CB 0.028 32.517 32.500 -0.018 0.000 0.953 66 K HN 0.777 nan 8.250 nan 0.000 0.475 67 P HA 0.098 nan 4.420 nan 0.000 0.268 67 P C -0.380 176.898 177.300 -0.036 0.000 1.204 67 P CA 0.059 63.142 63.100 -0.027 0.000 0.768 67 P CB 1.315 33.021 31.700 0.010 0.000 0.842 68 K N 1.490 121.843 120.400 -0.079 0.000 2.306 68 K HA 0.106 4.435 4.320 0.016 0.000 0.200 68 K C 0.006 176.554 176.600 -0.086 0.000 1.083 68 K CA 0.595 56.828 56.287 -0.090 0.000 0.959 68 K CB 0.477 32.901 32.500 -0.127 0.000 0.994 68 K HN 0.380 nan 8.250 nan 0.000 0.492 69 T N 0.607 115.102 114.554 -0.099 0.000 2.809 69 T HA 0.478 4.837 4.350 0.016 0.000 0.284 69 T C -0.559 174.195 174.700 0.091 0.000 0.992 69 T CA -0.805 61.284 62.100 -0.018 0.000 0.957 69 T CB 1.641 70.520 68.868 0.019 0.000 0.942 69 T HN 0.278 nan 8.240 nan 0.000 0.439 70 G N 2.162 111.003 108.800 0.069 0.000 2.372 70 G HA2 0.626 4.595 3.960 0.016 0.000 0.323 70 G HA3 0.626 4.595 3.960 0.016 0.000 0.323 70 G C -0.790 174.202 174.900 0.154 0.000 1.152 70 G CA -0.573 44.641 45.100 0.191 0.000 0.906 70 G HN 0.621 nan 8.290 nan 0.000 0.460 71 I N 2.424 123.166 120.570 0.286 0.000 2.359 71 I HA 0.200 4.380 4.170 0.016 0.000 0.284 71 I C -0.288 176.024 176.117 0.324 0.000 1.018 71 I CA -0.653 60.801 61.300 0.257 0.000 1.173 71 I CB 1.712 39.858 38.000 0.244 0.000 1.326 71 I HN 0.271 nan 8.210 nan 0.000 0.462 72 L N 7.824 129.214 121.223 0.278 0.000 2.283 72 L HA 0.453 4.803 4.340 0.016 0.000 0.287 72 L C -0.248 176.771 176.870 0.247 0.000 1.073 72 L CA 0.111 55.117 54.840 0.277 0.000 0.822 72 L CB 0.221 42.461 42.059 0.302 0.000 1.186 72 L HN 0.496 nan 8.230 nan 0.000 0.436 73 M N 6.759 126.460 119.600 0.168 0.000 2.108 73 M HA 0.314 4.803 4.480 0.016 0.000 0.347 73 M C -0.793 175.527 176.300 0.033 0.000 1.326 73 M CA 0.041 55.364 55.300 0.038 0.000 1.126 73 M CB 0.467 33.042 32.600 -0.041 0.000 1.606 73 M HN 0.444 nan 8.290 nan 0.000 0.462 74 L N 3.932 125.197 121.223 0.070 0.000 2.307 74 L HA 0.586 4.936 4.340 0.016 0.000 0.282 74 L C 0.074 177.028 176.870 0.140 0.000 1.051 74 L CA -0.492 54.425 54.840 0.127 0.000 0.804 74 L CB 0.950 43.115 42.059 0.178 0.000 1.197 74 L HN 0.680 nan 8.230 nan 0.000 0.431 75 N N 1.496 120.352 118.700 0.260 0.000 2.961 75 N HA 0.232 4.981 4.740 0.016 0.000 0.245 75 N C 0.048 175.788 175.510 0.384 0.000 1.404 75 N CA -0.629 52.593 53.050 0.286 0.000 0.880 75 N CB 1.858 40.499 38.487 0.257 0.000 1.461 75 N HN 0.664 nan 8.380 nan 0.000 0.510 76 M N 1.121 120.950 119.600 0.382 0.000 2.175 76 M HA 0.123 4.613 4.480 0.016 0.000 0.264 76 M C 0.732 177.085 176.300 0.088 0.000 1.063 76 M CA 2.157 57.579 55.300 0.204 0.000 1.119 76 M CB -0.422 32.360 32.600 0.304 0.000 1.377 76 M HN 0.790 nan 8.290 nan 0.000 0.415 77 G N -0.819 107.923 108.800 -0.097 0.000 2.756 77 G HA2 0.108 4.077 3.960 0.016 0.000 0.678 77 G HA3 0.108 4.077 3.960 0.016 0.000 0.678 77 G C -0.422 174.209 174.900 -0.449 0.000 1.349 77 G CA -0.604 44.048 45.100 -0.748 0.000 0.847 77 G HN 0.884 nan 8.290 nan 0.000 0.548 78 G N -0.369 108.044 108.800 -0.645 0.000 2.696 78 G HA2 0.884 4.853 3.960 0.016 0.000 0.295 78 G HA3 0.884 4.853 3.960 0.016 0.000 0.295 78 G C -2.958 171.490 174.900 -0.753 0.000 1.398 78 G CA -0.412 44.249 45.100 -0.731 0.000 0.920 78 G HN 0.766 nan 8.290 nan 0.000 0.492 79 P HA 0.110 nan 4.420 nan 0.000 0.267 79 P C 0.373 177.371 177.300 -0.503 0.000 1.209 79 P CA 0.252 62.963 63.100 -0.649 0.000 0.763 79 P CB 1.743 33.033 31.700 -0.683 0.000 0.816 80 E N 1.402 121.443 120.200 -0.265 0.000 2.106 80 E HA -0.066 4.293 4.350 0.016 0.000 0.192 80 E C 0.925 177.434 176.600 -0.152 0.000 0.984 80 E CA 1.226 57.529 56.400 -0.161 0.000 0.806 80 E CB 0.012 29.676 29.700 -0.059 0.000 0.750 80 E HN 0.633 nan 8.360 nan 0.000 0.458 81 T N -3.280 111.184 114.554 -0.150 0.000 2.887 81 T HA 0.353 4.712 4.350 0.016 0.000 0.292 81 T C 0.994 175.619 174.700 -0.125 0.000 1.087 81 T CA -0.819 61.218 62.100 -0.104 0.000 1.009 81 T CB 1.157 69.997 68.868 -0.048 0.000 1.203 81 T HN -0.096 nan 8.240 nan 0.000 0.518 82 L N 0.543 121.726 121.223 -0.066 0.000 2.131 82 L HA 0.088 4.438 4.340 0.016 0.000 0.210 82 L C 2.850 179.712 176.870 -0.014 0.000 1.092 82 L CA 1.693 56.511 54.840 -0.037 0.000 0.759 82 L CB -0.978 41.085 42.059 0.006 0.000 0.903 82 L HN 1.003 nan 8.230 nan 0.000 0.435 83 G N -0.807 107.989 108.800 -0.008 0.000 2.509 83 G HA2 -0.180 3.790 3.960 0.016 0.000 0.218 83 G HA3 -0.180 3.790 3.960 0.016 0.000 0.218 83 G C 1.059 175.981 174.900 0.036 0.000 1.124 83 G CA 0.388 45.498 45.100 0.017 0.000 0.776 83 G HN 0.337 nan 8.290 nan 0.000 0.547 84 D N 0.017 120.420 120.400 0.006 0.000 2.350 84 D HA 0.037 4.686 4.640 0.016 0.000 0.213 84 D C 2.523 178.857 176.300 0.058 0.000 1.031 84 D CA -0.005 54.012 54.000 0.028 0.000 0.861 84 D CB 0.567 41.349 40.800 -0.030 0.000 0.926 84 D HN 0.175 nan 8.370 nan 0.000 0.520 85 V N 1.463 121.401 119.914 0.040 0.000 2.255 85 V HA -0.277 3.853 4.120 0.016 0.000 0.247 85 V C 2.495 178.710 176.094 0.203 0.000 1.051 85 V CA 1.681 64.056 62.300 0.124 0.000 1.018 85 V CB -0.658 31.228 31.823 0.104 0.000 0.641 85 V HN 0.395 nan 8.190 nan 0.000 0.445 86 H N 0.557 119.679 119.070 0.087 0.000 2.289 86 H HA -0.213 4.350 4.556 0.012 0.000 0.296 86 H C 2.077 177.446 175.328 0.068 0.000 1.091 86 H CA 2.384 58.474 56.048 0.070 0.000 1.274 86 H CB -0.259 29.533 29.762 0.049 0.000 1.364 86 H HN 0.411 nan 8.280 nan 0.000 0.490 87 D N 0.033 120.578 120.400 0.242 0.000 2.219 87 D HA -0.122 4.528 4.640 0.016 0.000 0.205 87 D C 2.104 178.443 176.300 0.064 0.000 0.970 87 D CA 0.572 54.665 54.000 0.154 0.000 0.851 87 D CB -0.716 40.203 40.800 0.200 0.000 0.943 87 D HN 0.348 nan 8.370 nan 0.000 0.488 88 F N 1.633 121.547 119.950 -0.060 0.000 2.069 88 F HA -0.151 4.384 4.527 0.013 0.000 0.298 88 F C 1.960 177.639 175.800 -0.203 0.000 1.113 88 F CA 1.285 59.233 58.000 -0.086 0.000 1.214 88 F CB -0.627 38.323 39.000 -0.083 0.000 0.978 88 F HN -0.116 nan 8.300 nan 0.000 0.474 89 L N -0.364 120.569 121.223 -0.482 0.000 2.093 89 L HA -0.179 4.171 4.340 0.016 0.000 0.208 89 L C 2.477 179.023 176.870 -0.541 0.000 1.085 89 L CA 0.941 55.350 54.840 -0.718 0.000 0.755 89 L CB -0.915 40.961 42.059 -0.306 0.000 0.904 89 L HN 0.306 nan 8.230 nan 0.000 0.435 90 L N 0.200 121.228 121.223 -0.325 0.000 2.012 90 L HA -0.205 4.144 4.340 0.016 0.000 0.210 90 L C 2.756 179.518 176.870 -0.180 0.000 1.073 90 L CA 1.774 56.503 54.840 -0.185 0.000 0.748 90 L CB -0.526 41.436 42.059 -0.163 0.000 0.891 90 L HN 0.098 nan 8.230 nan 0.000 0.431 91 R N -0.760 119.618 120.500 -0.205 0.000 2.096 91 R HA -0.157 4.193 4.340 0.016 0.000 0.235 91 R C 2.339 178.380 176.300 -0.432 0.000 1.127 91 R CA 1.699 57.707 56.100 -0.153 0.000 0.968 91 R CB -0.662 29.658 30.300 0.034 0.000 0.861 91 R HN 0.440 nan 8.270 nan 0.000 0.440 92 L N 0.057 120.713 121.223 -0.946 0.000 2.027 92 L HA -0.105 4.245 4.340 0.016 0.000 0.206 92 L C 1.760 178.168 176.870 -0.770 0.000 1.074 92 L CA 1.461 55.432 54.840 -1.448 0.000 0.745 92 L CB -0.125 40.915 42.059 -1.698 0.000 0.898 92 L HN 0.082 nan 8.230 nan 0.000 0.433 93 F N -0.726 118.989 119.950 -0.393 0.000 2.604 93 F HA -0.100 4.436 4.527 0.015 0.000 0.298 93 F C 1.935 177.645 175.800 -0.150 0.000 1.131 93 F CA 0.290 58.151 58.000 -0.232 0.000 1.457 93 F CB 0.067 38.949 39.000 -0.196 0.000 1.095 93 F HN 0.069 nan 8.300 nan 0.000 0.574 94 L N -0.791 120.428 121.223 -0.006 0.000 2.529 94 L HA 0.005 4.355 4.340 0.016 0.000 0.223 94 L C 0.454 177.332 176.870 0.012 0.000 1.113 94 L CA 0.056 54.906 54.840 0.016 0.000 0.861 94 L CB -0.190 41.877 42.059 0.013 0.000 1.012 94 L HN -0.111 nan 8.230 nan 0.000 0.461 95 D N 0.638 121.027 120.400 -0.018 0.000 2.367 95 D HA -0.005 4.644 4.640 0.016 0.000 0.255 95 D C 1.162 177.481 176.300 0.032 0.000 1.300 95 D CA 0.048 54.068 54.000 0.033 0.000 0.959 95 D CB 0.853 41.697 40.800 0.074 0.000 1.064 95 D HN -0.112 nan 8.370 nan 0.000 0.509 96 R N 1.853 122.376 120.500 0.037 0.000 2.241 96 R HA -0.043 4.306 4.340 0.016 0.000 0.224 96 R C 1.146 177.464 176.300 0.030 0.000 1.101 96 R CA 0.694 56.813 56.100 0.031 0.000 0.995 96 R CB 0.122 30.440 30.300 0.030 0.000 0.870 96 R HN 0.434 nan 8.270 nan 0.000 0.463 97 D N -0.557 119.867 120.400 0.039 0.000 2.162 97 D HA -0.086 4.563 4.640 0.016 0.000 0.203 97 D C 1.638 177.950 176.300 0.020 0.000 0.967 97 D CA 0.694 54.715 54.000 0.034 0.000 0.840 97 D CB 0.012 40.841 40.800 0.048 0.000 0.972 97 D HN 0.102 nan 8.370 nan 0.000 0.482 98 L N 0.201 121.439 121.223 0.026 0.000 2.109 98 L HA 0.080 4.429 4.340 0.016 0.000 0.207 98 L C 0.719 177.585 176.870 -0.007 0.000 1.086 98 L CA 1.103 55.946 54.840 0.006 0.000 0.760 98 L CB -0.049 42.021 42.059 0.018 0.000 0.910 98 L HN 0.009 nan 8.230 nan 0.000 0.437 99 M N -3.387 116.218 119.600 0.008 0.000 2.562 99 M HA 0.410 4.900 4.480 0.016 0.000 0.281 99 M C -1.076 175.237 176.300 0.021 0.000 1.195 99 M CA -0.585 54.724 55.300 0.015 0.000 0.888 99 M CB 1.516 34.141 32.600 0.040 0.000 1.731 99 M HN -0.346 nan 8.290 nan 0.000 0.493 100 T N 3.384 117.947 114.554 0.015 0.000 2.770 100 T HA 0.762 5.122 4.350 0.016 0.000 0.283 100 T C -0.711 173.996 174.700 0.011 0.000 0.988 100 T CA -0.543 61.565 62.100 0.013 0.000 0.957 100 T CB 0.822 69.694 68.868 0.006 0.000 0.930 100 T HN 0.539 nan 8.240 nan 0.000 0.443 101 L N 4.316 125.546 121.223 0.011 0.000 2.370 101 L HA 0.557 4.907 4.340 0.016 0.000 0.266 101 L C -2.452 174.417 176.870 -0.001 0.000 1.002 101 L CA -2.721 52.120 54.840 0.002 0.000 0.818 101 L CB 1.954 44.010 42.059 -0.005 0.000 1.325 101 L HN 0.330 nan 8.230 nan 0.000 0.418 102 P HA 0.162 nan 4.420 nan 0.000 0.271 102 P C 0.265 177.560 177.300 -0.009 0.000 1.218 102 P CA -0.303 62.792 63.100 -0.008 0.000 0.780 102 P CB 0.302 31.994 31.700 -0.012 0.000 0.901 103 I N -1.633 118.932 120.570 -0.007 0.000 3.859 103 I HA -0.376 3.804 4.170 0.016 0.000 0.126 103 I C 1.030 177.146 176.117 -0.001 0.000 1.065 103 I CA 0.582 61.878 61.300 -0.006 0.000 2.735 103 I CB -1.523 36.468 38.000 -0.016 0.000 1.465 103 I HN 0.463 nan 8.210 nan 0.000 0.341 104 Q N 1.990 121.793 119.800 0.005 0.000 2.152 104 Q HA -0.249 4.100 4.340 0.016 0.000 0.206 104 Q C 1.694 177.707 176.000 0.021 0.000 0.985 104 Q CA 2.681 58.491 55.803 0.012 0.000 0.863 104 Q CB 0.018 28.767 28.738 0.019 0.000 0.904 104 Q HN 0.825 nan 8.270 nan 0.000 0.422 105 N N -0.223 118.489 118.700 0.021 0.000 2.364 105 N HA -0.108 4.642 4.740 0.016 0.000 0.183 105 N C 0.962 176.491 175.510 0.033 0.000 1.022 105 N CA 1.061 54.128 53.050 0.028 0.000 0.883 105 N CB 0.164 38.665 38.487 0.024 0.000 0.965 105 N HN 0.210 nan 8.380 nan 0.000 0.438 106 K N -0.565 119.850 120.400 0.024 0.000 2.214 106 K HA 0.209 4.539 4.320 0.016 0.000 0.201 106 K C 1.607 178.236 176.600 0.049 0.000 1.049 106 K CA 0.263 56.566 56.287 0.026 0.000 0.978 106 K CB 0.191 32.690 32.500 -0.002 0.000 0.842 106 K HN 0.085 nan 8.250 nan 0.000 0.474 107 L N 0.873 122.117 121.223 0.035 0.000 2.179 107 L HA -0.044 4.305 4.340 0.016 0.000 0.208 107 L C 2.539 179.428 176.870 0.031 0.000 1.096 107 L CA 0.666 55.543 54.840 0.061 0.000 0.779 107 L CB -0.490 41.575 42.059 0.011 0.000 0.922 107 L HN 0.166 nan 8.230 nan 0.000 0.443 108 A N 1.055 123.881 122.820 0.010 0.000 1.873 108 A HA -0.157 4.172 4.320 0.016 0.000 0.218 108 A C -0.075 177.522 177.584 0.023 0.000 1.193 108 A CA 1.845 53.890 52.037 0.013 0.000 0.629 108 A CB -1.835 17.210 19.000 0.075 0.000 0.826 108 A HN 0.262 nan 8.150 nan 0.000 0.447 109 P HA -0.134 nan 4.420 nan 0.000 0.217 109 P C 1.450 178.811 177.300 0.101 0.000 1.150 109 P CA 1.056 64.211 63.100 0.092 0.000 0.832 109 P CB -0.126 31.654 31.700 0.133 0.000 0.787 110 F N 0.317 120.252 119.950 -0.025 0.000 2.113 110 F HA -0.128 4.403 4.527 0.007 0.000 0.297 110 F C 1.987 177.736 175.800 -0.086 0.000 1.103 110 F CA 1.407 59.385 58.000 -0.037 0.000 1.248 110 F CB -0.910 38.058 39.000 -0.053 0.000 0.999 110 F HN -0.251 nan 8.300 nan 0.000 0.475 111 I N 0.370 120.713 120.570 -0.378 0.000 2.286 111 I HA -0.297 3.882 4.170 0.016 0.000 0.248 111 I C 2.678 178.544 176.117 -0.418 0.000 1.115 111 I CA 1.106 62.047 61.300 -0.599 0.000 1.392 111 I CB -1.048 36.446 38.000 -0.843 0.000 1.065 111 I HN 0.265 nan 8.210 nan 0.000 0.418 112 A N 1.018 123.714 122.820 -0.207 0.000 1.877 112 A HA -0.275 4.054 4.320 0.016 0.000 0.216 112 A C 2.425 179.940 177.584 -0.115 0.000 1.186 112 A CA 2.063 54.059 52.037 -0.067 0.000 0.620 112 A CB -0.560 18.308 19.000 -0.220 0.000 0.822 112 A HN 0.373 nan 8.150 nan 0.000 0.443 113 K N -0.421 119.926 120.400 -0.088 0.000 2.097 113 K HA -0.155 4.174 4.320 0.016 0.000 0.205 113 K C 2.294 178.828 176.600 -0.111 0.000 1.050 113 K CA 1.370 57.676 56.287 0.032 0.000 0.938 113 K CB -0.194 32.353 32.500 0.080 0.000 0.718 113 K HN 0.451 nan 8.250 nan 0.000 0.442 114 R N 0.560 120.861 120.500 -0.332 0.000 2.096 114 R HA -0.072 4.277 4.340 0.016 0.000 0.235 114 R C 1.910 178.105 176.300 -0.174 0.000 1.127 114 R CA 1.265 57.150 56.100 -0.359 0.000 0.968 114 R CB -0.054 29.835 30.300 -0.685 0.000 0.861 114 R HN 0.253 nan 8.270 nan 0.000 0.440 115 L N -0.443 120.707 121.223 -0.122 0.000 2.477 115 L HA 0.062 4.411 4.340 0.016 0.000 0.220 115 L C 1.979 178.858 176.870 0.015 0.000 1.106 115 L CA 0.321 55.142 54.840 -0.031 0.000 0.851 115 L CB -0.008 42.069 42.059 0.029 0.000 0.994 115 L HN 0.190 nan 8.230 nan 0.000 0.462 116 T N 0.985 115.554 114.554 0.026 0.000 2.635 116 T HA -0.147 4.212 4.350 0.016 0.000 0.267 116 T C -0.490 174.244 174.700 0.056 0.000 1.040 116 T CA 1.735 63.877 62.100 0.069 0.000 1.156 116 T CB -0.980 67.955 68.868 0.112 0.000 0.863 116 T HN 0.204 nan 8.240 nan 0.000 0.430 117 P HA -0.099 nan 4.420 nan 0.000 0.215 117 P C 1.504 178.811 177.300 0.012 0.000 1.157 117 P CA 1.219 64.332 63.100 0.022 0.000 0.874 117 P CB -0.022 31.684 31.700 0.010 0.000 0.790 118 K N -0.398 120.003 120.400 0.002 0.000 2.057 118 K HA -0.125 4.205 4.320 0.016 0.000 0.207 118 K C 1.890 178.467 176.600 -0.038 0.000 1.049 118 K CA 1.405 57.682 56.287 -0.017 0.000 0.931 118 K CB -0.400 32.091 32.500 -0.015 0.000 0.714 118 K HN -0.056 nan 8.250 nan 0.000 0.440 119 I N 1.689 122.264 120.570 0.008 0.000 2.315 119 I HA -0.209 3.971 4.170 0.016 0.000 0.248 119 I C 2.282 178.459 176.117 0.101 0.000 1.117 119 I CA 1.359 62.682 61.300 0.039 0.000 1.404 119 I CB -1.200 36.895 38.000 0.157 0.000 1.071 119 I HN 0.334 nan 8.210 nan 0.000 0.419 120 Q N 0.307 120.169 119.800 0.103 0.000 2.124 120 Q HA -0.263 4.086 4.340 0.016 0.000 0.202 120 Q C 2.113 178.144 176.000 0.053 0.000 0.977 120 Q CA 1.739 57.609 55.803 0.112 0.000 0.850 120 Q CB -0.115 28.664 28.738 0.069 0.000 0.901 120 Q HN 0.391 nan 8.270 nan 0.000 0.429 121 E N 1.141 121.334 120.200 -0.011 0.000 2.077 121 E HA -0.215 4.145 4.350 0.016 0.000 0.193 121 E C 1.820 178.329 176.600 -0.152 0.000 0.989 121 E CA 1.538 57.908 56.400 -0.049 0.000 0.800 121 E CB -0.005 29.670 29.700 -0.042 0.000 0.746 121 E HN 0.314 nan 8.360 nan 0.000 0.452 122 Q N -1.120 118.479 119.800 -0.335 0.000 2.061 122 Q HA -0.187 4.163 4.340 0.016 0.000 0.204 122 Q C 2.041 177.697 176.000 -0.573 0.000 0.984 122 Q CA 1.789 57.100 55.803 -0.820 0.000 0.846 122 Q CB -0.289 27.771 28.738 -1.130 0.000 0.902 122 Q HN 0.472 nan 8.270 nan 0.000 0.421 123 Y N 0.066 120.228 120.300 -0.230 0.000 2.293 123 Y HA -0.149 4.409 4.550 0.013 0.000 0.291 123 Y C 2.503 178.363 175.900 -0.067 0.000 1.137 123 Y CA 0.993 59.019 58.100 -0.124 0.000 1.202 123 Y CB -0.006 38.395 38.460 -0.098 0.000 0.990 123 Y HN 0.038 nan 8.280 nan 0.000 0.537 124 R N 0.465 121.005 120.500 0.067 0.000 2.096 124 R HA -0.134 4.215 4.340 0.016 0.000 0.235 124 R C 1.967 178.291 176.300 0.041 0.000 1.127 124 R CA 0.965 57.095 56.100 0.050 0.000 0.968 124 R CB 0.042 30.360 30.300 0.031 0.000 0.861 124 R HN 0.104 nan 8.270 nan 0.000 0.440 125 R N 0.900 121.415 120.500 0.025 0.000 2.189 125 R HA -0.083 4.266 4.340 0.016 0.000 0.223 125 R C 1.795 178.147 176.300 0.087 0.000 1.092 125 R CA 1.029 57.174 56.100 0.074 0.000 0.989 125 R CB -0.333 30.065 30.300 0.164 0.000 0.876 125 R HN 0.516 nan 8.270 nan 0.000 0.457 126 I N -4.159 116.454 120.570 0.072 0.000 3.877 126 I HA 0.429 4.608 4.170 0.016 0.000 0.332 126 I C 0.626 176.792 176.117 0.083 0.000 1.525 126 I CA 0.319 61.668 61.300 0.081 0.000 1.146 126 I CB 0.667 38.715 38.000 0.081 0.000 1.137 126 I HN 0.101 nan 8.210 nan 0.000 0.424 127 G N 1.062 109.903 108.800 0.069 0.000 2.201 127 G HA2 -0.102 3.867 3.960 0.016 0.000 0.212 127 G HA3 -0.102 3.867 3.960 0.016 0.000 0.212 127 G C 0.955 175.888 174.900 0.055 0.000 0.994 127 G CA -0.391 44.744 45.100 0.058 0.000 0.644 127 G HN 1.402 nan 8.290 nan 0.000 0.508 128 G N -1.402 107.444 108.800 0.078 0.000 2.184 128 G HA2 0.528 4.498 3.960 0.016 0.000 0.206 128 G HA3 0.528 4.498 3.960 0.016 0.000 0.206 128 G C 1.303 176.230 174.900 0.046 0.000 0.995 128 G CA 0.824 45.961 45.100 0.061 0.000 0.651 128 G HN 2.653 nan 8.290 nan 0.000 0.511 129 G N -1.314 107.544 108.800 0.096 0.000 2.316 129 G HA2 0.593 4.562 3.960 0.016 0.000 0.296 129 G HA3 0.593 4.562 3.960 0.016 0.000 0.296 129 G C -0.622 174.331 174.900 0.089 0.000 1.399 129 G CA 0.583 45.669 45.100 -0.022 0.000 0.833 129 G HN 1.502 nan 8.290 nan 0.000 0.565 130 S N 0.333 115.989 115.700 -0.073 0.000 2.545 130 S HA 0.627 5.107 4.470 0.016 0.000 0.275 130 S C -1.129 173.502 174.600 0.051 0.000 1.299 130 S CA -0.903 57.338 58.200 0.068 0.000 1.048 130 S CB 1.438 64.601 63.200 -0.061 0.000 0.938 130 S HN 0.466 nan 8.310 nan 0.000 0.496 131 P HA 0.210 nan 4.420 nan 0.000 0.261 131 P C 1.313 178.714 177.300 0.170 0.000 1.268 131 P CA 0.037 63.192 63.100 0.092 0.000 0.833 131 P CB 0.018 31.822 31.700 0.174 0.000 1.231 132 I N 0.775 121.473 120.570 0.214 0.000 2.151 132 I HA -0.286 3.894 4.170 0.016 0.000 0.243 132 I C 2.637 178.932 176.117 0.296 0.000 1.080 132 I CA 1.732 63.193 61.300 0.268 0.000 1.339 132 I CB -0.529 37.546 38.000 0.124 0.000 1.039 132 I HN 0.008 nan 8.210 nan 0.000 0.409 133 K N 1.320 121.872 120.400 0.253 0.000 2.097 133 K HA -0.152 4.178 4.320 0.016 0.000 0.206 133 K C 2.127 178.825 176.600 0.162 0.000 1.049 133 K CA 1.298 57.801 56.287 0.359 0.000 0.933 133 K CB -0.018 32.688 32.500 0.344 0.000 0.717 133 K HN 0.261 nan 8.250 nan 0.000 0.442 134 I N -0.449 120.132 120.570 0.017 0.000 2.179 134 I HA -0.282 3.898 4.170 0.016 0.000 0.242 134 I C 1.930 177.979 176.117 -0.114 0.000 1.088 134 I CA 1.496 62.711 61.300 -0.142 0.000 1.357 134 I CB -0.321 37.457 38.000 -0.370 0.000 1.051 134 I HN 0.354 nan 8.210 nan 0.000 0.409 135 W N 0.730 122.069 121.300 0.064 0.000 2.358 135 W HA -0.177 4.492 4.660 0.015 0.000 0.303 135 W C 2.756 179.280 176.519 0.009 0.000 1.208 135 W CA 0.982 58.352 57.345 0.042 0.000 1.274 135 W CB -0.702 28.791 29.460 0.054 0.000 1.138 135 W HN -0.004 nan 8.180 nan 0.000 0.515 136 T N -0.385 114.321 114.554 0.253 0.000 2.746 136 T HA -0.200 4.160 4.350 0.016 0.000 0.267 136 T C 1.796 176.448 174.700 -0.080 0.000 1.039 136 T CA 1.803 63.959 62.100 0.093 0.000 1.142 136 T CB -0.545 68.416 68.868 0.155 0.000 0.866 136 T HN 0.015 nan 8.240 nan 0.000 0.444 137 S N 1.095 116.778 115.700 -0.028 0.000 2.368 137 S HA -0.066 4.414 4.470 0.016 0.000 0.225 137 S C 2.076 176.557 174.600 -0.197 0.000 1.030 137 S CA 1.018 59.151 58.200 -0.112 0.000 0.999 137 S CB -0.163 63.076 63.200 0.065 0.000 0.844 137 S HN 0.521 nan 8.310 nan 0.000 0.459 138 K N 1.054 121.423 120.400 -0.051 0.000 2.057 138 K HA -0.112 4.217 4.320 0.016 0.000 0.207 138 K C 2.439 179.003 176.600 -0.060 0.000 1.049 138 K CA 1.288 57.570 56.287 -0.008 0.000 0.931 138 K CB -0.195 32.379 32.500 0.123 0.000 0.714 138 K HN 0.404 nan 8.250 nan 0.000 0.440 139 Q N -0.183 119.582 119.800 -0.058 0.000 2.079 139 Q HA -0.091 4.259 4.340 0.016 0.000 0.200 139 Q C 2.317 178.128 176.000 -0.315 0.000 0.974 139 Q CA 1.406 57.126 55.803 -0.139 0.000 0.840 139 Q CB -0.225 28.460 28.738 -0.089 0.000 0.898 139 Q HN 0.464 nan 8.270 nan 0.000 0.430 140 G N 1.900 110.382 108.800 -0.529 0.000 2.421 140 G HA2 -0.315 3.654 3.960 0.016 0.000 0.216 140 G HA3 -0.315 3.654 3.960 0.016 0.000 0.216 140 G C 1.273 175.785 174.900 -0.647 0.000 1.171 140 G CA 1.164 45.727 45.100 -0.895 0.000 0.775 140 G HN 0.577 nan 8.290 nan 0.000 0.543 141 E N 0.185 120.093 120.200 -0.487 0.000 2.077 141 E HA 0.023 4.382 4.350 0.016 0.000 0.193 141 E C 2.563 179.118 176.600 -0.074 0.000 0.989 141 E CA 1.023 57.371 56.400 -0.087 0.000 0.800 141 E CB -0.788 28.914 29.700 0.003 0.000 0.746 141 E HN 0.288 nan 8.360 nan 0.000 0.452 142 G N 1.544 110.276 108.800 -0.114 0.000 2.408 142 G HA2 -0.260 3.709 3.960 0.016 0.000 0.217 142 G HA3 -0.260 3.709 3.960 0.016 0.000 0.217 142 G C 1.581 176.412 174.900 -0.114 0.000 1.150 142 G CA 0.943 45.989 45.100 -0.090 0.000 0.776 142 G HN 0.277 nan 8.290 nan 0.000 0.542 143 M N 0.416 119.919 119.600 -0.162 0.000 2.086 143 M HA -0.063 4.426 4.480 0.016 0.000 0.261 143 M C 2.491 178.721 176.300 -0.117 0.000 1.067 143 M CA 1.429 56.631 55.300 -0.165 0.000 1.116 143 M CB -0.167 32.321 32.600 -0.187 0.000 1.348 143 M HN 0.085 nan 8.290 nan 0.000 0.407 144 V N 1.955 121.836 119.914 -0.055 0.000 2.343 144 V HA -0.305 3.824 4.120 0.016 0.000 0.247 144 V C 2.297 178.385 176.094 -0.009 0.000 1.051 144 V CA 2.422 64.726 62.300 0.006 0.000 1.036 144 V CB -1.016 30.877 31.823 0.116 0.000 0.654 144 V HN 0.620 nan 8.190 nan 0.000 0.451 145 K N 0.912 121.302 120.400 -0.017 0.000 2.097 145 K HA -0.118 4.211 4.320 0.016 0.000 0.206 145 K C 1.822 178.396 176.600 -0.043 0.000 1.049 145 K CA 1.799 58.076 56.287 -0.017 0.000 0.933 145 K CB -0.762 31.729 32.500 -0.017 0.000 0.717 145 K HN 0.372 nan 8.250 nan 0.000 0.442 146 L N 0.432 121.608 121.223 -0.078 0.000 2.109 146 L HA -0.004 4.346 4.340 0.016 0.000 0.207 146 L C 2.453 179.234 176.870 -0.149 0.000 1.086 146 L CA 0.808 55.585 54.840 -0.104 0.000 0.760 146 L CB -0.447 41.541 42.059 -0.118 0.000 0.910 146 L HN 0.129 nan 8.230 nan 0.000 0.437 147 L N -0.255 120.847 121.223 -0.202 0.000 2.046 147 L HA -0.236 4.114 4.340 0.016 0.000 0.208 147 L C 2.143 178.906 176.870 -0.178 0.000 1.077 147 L CA 1.080 55.700 54.840 -0.367 0.000 0.747 147 L CB -0.570 41.055 42.059 -0.724 0.000 0.896 147 L HN 0.286 nan 8.230 nan 0.000 0.432 148 D N -0.141 120.287 120.400 0.047 0.000 2.218 148 D HA -0.172 4.478 4.640 0.016 0.000 0.204 148 D C 2.039 178.368 176.300 0.047 0.000 0.976 148 D CA 1.091 55.193 54.000 0.170 0.000 0.853 148 D CB 0.077 40.944 40.800 0.111 0.000 0.939 148 D HN 0.461 nan 8.370 nan 0.000 0.481 149 E N -0.349 119.836 120.200 -0.024 0.000 2.102 149 E HA 0.076 4.436 4.350 0.016 0.000 0.190 149 E C 2.267 178.810 176.600 -0.095 0.000 0.971 149 E CA 0.047 56.418 56.400 -0.048 0.000 0.821 149 E CB 0.108 29.776 29.700 -0.053 0.000 0.777 149 E HN 0.163 nan 8.360 nan 0.000 0.460 150 L N 0.147 121.259 121.223 -0.185 0.000 2.056 150 L HA -0.034 4.315 4.340 0.016 0.000 0.207 150 L C 1.435 178.100 176.870 -0.341 0.000 1.078 150 L CA 0.656 55.273 54.840 -0.371 0.000 0.749 150 L CB 0.177 41.858 42.059 -0.630 0.000 0.901 150 L HN -0.048 nan 8.230 nan 0.000 0.433 151 S N -1.235 114.376 115.700 -0.148 0.000 2.060 151 S HA 0.311 4.791 4.470 0.016 0.000 0.156 151 S C -1.866 172.816 174.600 0.138 0.000 1.690 151 S CA -1.341 56.890 58.200 0.052 0.000 1.238 151 S CB 0.505 63.805 63.200 0.167 0.000 1.150 151 S HN -0.126 nan 8.310 nan 0.000 0.437 152 P HA -0.058 nan 4.420 nan 0.000 0.218 152 P C 0.915 178.225 177.300 0.017 0.000 1.148 152 P CA 1.067 64.188 63.100 0.036 0.000 0.822 152 P CB 0.075 31.784 31.700 0.014 0.000 0.784 153 N N -1.577 117.141 118.700 0.030 0.000 2.364 153 N HA -0.092 4.658 4.740 0.016 0.000 0.183 153 N C 1.191 176.693 175.510 -0.013 0.000 1.022 153 N CA 1.669 54.726 53.050 0.011 0.000 0.883 153 N CB -0.796 37.706 38.487 0.025 0.000 0.965 153 N HN 0.282 nan 8.380 nan 0.000 0.438 154 T N -3.661 110.891 114.554 -0.004 0.000 3.085 154 T HA 0.553 4.912 4.350 0.016 0.000 0.264 154 T C 0.497 174.921 174.700 -0.460 0.000 1.019 154 T CA -0.490 61.552 62.100 -0.097 0.000 0.910 154 T CB 0.148 69.070 68.868 0.091 0.000 1.059 154 T HN 0.101 nan 8.240 nan 0.000 0.542 155 A N 2.443 125.040 122.820 -0.372 0.000 2.304 155 A HA 0.703 5.033 4.320 0.016 0.000 0.271 155 A C -2.610 174.826 177.584 -0.245 0.000 1.091 155 A CA -1.688 50.079 52.037 -0.451 0.000 0.812 155 A CB 0.018 18.948 19.000 -0.117 0.000 1.056 155 A HN 0.234 nan 8.150 nan 0.000 0.489 156 P HA 0.267 nan 4.420 nan 0.000 0.275 156 P C -0.690 176.453 177.300 -0.262 0.000 1.228 156 P CA 0.115 63.115 63.100 -0.167 0.000 0.786 156 P CB 0.469 32.125 31.700 -0.074 0.000 0.927 157 H N 1.499 120.570 119.070 0.000 0.000 2.479 157 H HA 0.454 5.020 4.556 0.016 0.000 0.335 157 H C -0.089 175.246 175.328 0.012 0.000 1.142 157 H CA -0.339 55.720 56.048 0.017 0.000 1.234 157 H CB 1.955 31.728 29.762 0.018 0.000 1.503 157 H HN 0.344 nan 8.280 nan 0.000 0.510 158 K N 2.345 122.832 120.400 0.144 0.000 2.501 158 K HA 0.194 4.524 4.320 0.016 0.000 0.252 158 K C -1.388 175.220 176.600 0.014 0.000 0.934 158 K CA -0.766 55.510 56.287 -0.019 0.000 0.797 158 K CB 1.685 34.095 32.500 -0.150 0.000 1.270 158 K HN 0.533 nan 8.250 nan 0.000 0.431 159 Y N 1.576 121.791 120.300 -0.142 0.000 2.352 159 Y HA 0.586 5.145 4.550 0.016 0.000 0.326 159 Y C -1.592 174.160 175.900 -0.247 0.000 1.166 159 Y CA -0.694 57.372 58.100 -0.057 0.000 1.182 159 Y CB 0.772 39.204 38.460 -0.048 0.000 1.216 159 Y HN 0.384 nan 8.280 nan 0.000 0.474 160 Y N 3.351 123.682 120.300 0.051 0.000 2.477 160 Y HA 0.561 5.120 4.550 0.016 0.000 0.347 160 Y C -0.605 175.319 175.900 0.041 0.000 0.981 160 Y CA -1.505 56.563 58.100 -0.053 0.000 1.033 160 Y CB 1.845 40.277 38.460 -0.046 0.000 1.245 160 Y HN 0.583 nan 8.280 nan 0.000 0.455 161 I N 2.215 122.834 120.570 0.080 0.000 2.331 161 I HA 0.536 4.715 4.170 0.016 0.000 0.292 161 I C 0.370 176.357 176.117 -0.216 0.000 0.998 161 I CA -0.463 60.746 61.300 -0.152 0.000 1.267 161 I CB 1.404 39.175 38.000 -0.381 0.000 1.386 161 I HN 0.873 nan 8.210 nan 0.000 0.476 162 G N 6.906 115.583 108.800 -0.205 0.000 3.114 162 G HA2 0.502 4.472 3.960 0.016 0.000 0.320 162 G HA3 0.502 4.472 3.960 0.016 0.000 0.320 162 G C -0.740 174.152 174.900 -0.014 0.000 1.453 162 G CA -0.289 44.761 45.100 -0.083 0.000 1.084 162 G HN 0.408 nan 8.290 nan 0.000 0.516 163 F N 0.891 120.871 119.950 0.050 0.000 2.384 163 F HA 0.337 4.875 4.527 0.018 0.000 0.338 163 F C 1.830 177.601 175.800 -0.048 0.000 1.103 163 F CA -1.073 56.941 58.000 0.023 0.000 1.157 163 F CB 2.022 41.048 39.000 0.044 0.000 1.167 163 F HN 0.311 nan 8.300 nan 0.000 0.529 164 R N 1.486 122.016 120.500 0.051 0.000 2.073 164 R HA -0.092 4.258 4.340 0.016 0.000 0.229 164 R C 0.633 176.729 176.300 -0.340 0.000 1.120 164 R CA 1.382 57.295 56.100 -0.312 0.000 0.967 164 R CB -0.085 29.766 30.300 -0.749 0.000 0.862 164 R HN 0.692 nan 8.270 nan 0.000 0.436 165 Y N -0.361 120.039 120.300 0.166 0.000 2.531 165 Y HA 0.223 4.784 4.550 0.018 0.000 0.249 165 Y C 0.245 176.231 175.900 0.144 0.000 1.168 165 Y CA -0.924 57.257 58.100 0.135 0.000 1.226 165 Y CB 1.102 39.643 38.460 0.134 0.000 1.177 165 Y HN -0.170 nan 8.280 nan 0.000 0.527 166 V N -4.347 115.688 119.914 0.201 0.000 3.181 166 V HA 0.468 4.598 4.120 0.016 0.000 0.308 166 V C -0.599 175.559 176.094 0.107 0.000 1.214 166 V CA -1.361 60.987 62.300 0.080 0.000 1.053 166 V CB 1.627 33.460 31.823 0.017 0.000 1.069 166 V HN -0.048 nan 8.190 nan 0.000 0.441 167 H N 2.345 121.543 119.070 0.213 0.000 2.683 167 H HA 0.411 4.976 4.556 0.016 0.000 0.339 167 H C -2.367 173.124 175.328 0.272 0.000 1.081 167 H CA -1.287 54.877 56.048 0.193 0.000 1.432 167 H CB 1.465 31.299 29.762 0.121 0.000 1.462 167 H HN 0.574 nan 8.280 nan 0.000 0.557 168 P HA 0.134 nan 4.420 nan 0.000 0.282 168 P C 0.015 177.409 177.300 0.156 0.000 1.262 168 P CA -0.310 62.911 63.100 0.203 0.000 0.773 168 P CB 0.923 32.659 31.700 0.060 0.000 0.879 169 L N 2.540 123.868 121.223 0.174 0.000 2.464 169 L HA 0.071 4.420 4.340 0.016 0.000 0.264 169 L C 2.134 179.030 176.870 0.044 0.000 1.199 169 L CA -0.096 54.804 54.840 0.099 0.000 0.818 169 L CB -0.280 41.824 42.059 0.074 0.000 1.102 169 L HN 0.381 nan 8.230 nan 0.000 0.473 170 T N -0.134 114.433 114.554 0.022 0.000 2.665 170 T HA -0.211 4.149 4.350 0.016 0.000 0.268 170 T C 1.553 176.189 174.700 -0.106 0.000 1.035 170 T CA 1.807 63.896 62.100 -0.019 0.000 1.151 170 T CB -0.160 68.699 68.868 -0.016 0.000 0.862 170 T HN 0.571 nan 8.240 nan 0.000 0.438 171 E N 1.177 121.317 120.200 -0.100 0.000 2.077 171 E HA -0.108 4.252 4.350 0.016 0.000 0.193 171 E C 2.292 178.763 176.600 -0.214 0.000 0.989 171 E CA 1.106 57.382 56.400 -0.208 0.000 0.800 171 E CB -0.247 29.477 29.700 0.040 0.000 0.746 171 E HN 0.630 nan 8.360 nan 0.000 0.452 172 E N 0.284 120.455 120.200 -0.049 0.000 2.106 172 E HA -0.123 4.236 4.350 0.016 0.000 0.192 172 E C 2.059 178.634 176.600 -0.041 0.000 0.984 172 E CA 0.894 57.291 56.400 -0.005 0.000 0.806 172 E CB -0.156 29.593 29.700 0.082 0.000 0.750 172 E HN 0.280 nan 8.360 nan 0.000 0.458 173 A N 1.387 124.179 122.820 -0.048 0.000 1.898 173 A HA -0.153 4.177 4.320 0.016 0.000 0.216 173 A C 2.196 179.696 177.584 -0.140 0.000 1.181 173 A CA 0.997 53.018 52.037 -0.028 0.000 0.620 173 A CB -0.570 18.436 19.000 0.012 0.000 0.819 173 A HN 0.123 nan 8.150 nan 0.000 0.442 174 I N -0.559 119.873 120.570 -0.230 0.000 2.286 174 I HA -0.264 3.915 4.170 0.016 0.000 0.248 174 I C 2.541 178.505 176.117 -0.255 0.000 1.115 174 I CA 1.810 62.941 61.300 -0.282 0.000 1.392 174 I CB -0.337 37.259 38.000 -0.674 0.000 1.065 174 I HN 0.536 nan 8.210 nan 0.000 0.418 175 E N 1.073 121.118 120.200 -0.259 0.000 2.110 175 E HA -0.286 4.073 4.350 0.016 0.000 0.193 175 E C 2.131 178.721 176.600 -0.016 0.000 0.988 175 E CA 1.304 57.670 56.400 -0.056 0.000 0.804 175 E CB 0.028 29.736 29.700 0.013 0.000 0.745 175 E HN 0.467 nan 8.360 nan 0.000 0.458 176 E N -0.130 120.054 120.200 -0.026 0.000 2.107 176 E HA -0.168 4.191 4.350 0.016 0.000 0.191 176 E C 2.108 178.706 176.600 -0.003 0.000 0.982 176 E CA 0.847 57.268 56.400 0.035 0.000 0.809 176 E CB 0.010 29.783 29.700 0.121 0.000 0.756 176 E HN 0.334 nan 8.360 nan 0.000 0.459 177 M N 0.498 119.962 119.600 -0.226 0.000 2.117 177 M HA -0.161 4.328 4.480 0.016 0.000 0.262 177 M C 2.038 178.249 176.300 -0.148 0.000 1.065 177 M CA 1.476 56.519 55.300 -0.429 0.000 1.114 177 M CB -0.136 32.070 32.600 -0.656 0.000 1.361 177 M HN 0.071 nan 8.290 nan 0.000 0.408 178 E N -0.049 120.122 120.200 -0.048 0.000 2.107 178 E HA -0.129 4.231 4.350 0.016 0.000 0.191 178 E C 2.111 178.733 176.600 0.035 0.000 0.982 178 E CA 0.776 57.197 56.400 0.036 0.000 0.809 178 E CB -0.113 29.666 29.700 0.132 0.000 0.756 178 E HN 0.515 nan 8.360 nan 0.000 0.459 179 R N 0.900 121.420 120.500 0.034 0.000 2.115 179 R HA -0.095 4.254 4.340 0.016 0.000 0.230 179 R C 1.495 177.815 176.300 0.033 0.000 1.111 179 R CA 0.971 57.094 56.100 0.038 0.000 0.976 179 R CB -0.087 30.237 30.300 0.040 0.000 0.870 179 R HN 0.125 nan 8.270 nan 0.000 0.445 180 D N -0.206 120.218 120.400 0.040 0.000 2.371 180 D HA -0.019 4.631 4.640 0.016 0.000 0.221 180 D C 0.882 177.196 176.300 0.022 0.000 0.986 180 D CA 0.987 55.015 54.000 0.047 0.000 0.899 180 D CB -0.014 40.851 40.800 0.109 0.000 0.902 180 D HN 0.420 nan 8.370 nan 0.000 0.530 181 G N 1.215 110.022 108.800 0.011 0.000 2.295 181 G HA2 -0.298 3.671 3.960 0.016 0.000 0.287 181 G HA3 -0.298 3.671 3.960 0.016 0.000 0.287 181 G C 0.243 175.133 174.900 -0.018 0.000 1.055 181 G CA -0.059 45.041 45.100 -0.000 0.000 0.922 181 G HN 0.311 nan 8.290 nan 0.000 0.503 182 L N -0.816 120.384 121.223 -0.037 0.000 2.467 182 L HA 0.271 4.621 4.340 0.016 0.000 0.270 182 L C 1.671 178.494 176.870 -0.079 0.000 1.205 182 L CA -0.112 54.690 54.840 -0.062 0.000 0.828 182 L CB 0.472 42.467 42.059 -0.107 0.000 1.101 182 L HN 0.348 nan 8.230 nan 0.000 0.479 183 E N 1.030 121.183 120.200 -0.079 0.000 2.216 183 E HA 0.068 4.428 4.350 0.016 0.000 0.192 183 E C 0.431 176.969 176.600 -0.104 0.000 0.973 183 E CA 0.256 56.611 56.400 -0.075 0.000 0.851 183 E CB 0.564 30.229 29.700 -0.058 0.000 0.804 183 E HN 0.384 nan 8.360 nan 0.000 0.477 184 R N 0.557 120.984 120.500 -0.122 0.000 2.628 184 R HA 0.601 4.951 4.340 0.016 0.000 0.288 184 R C -1.878 174.283 176.300 -0.232 0.000 0.980 184 R CA -0.388 55.627 56.100 -0.143 0.000 0.891 184 R CB 1.909 32.172 30.300 -0.063 0.000 1.188 184 R HN 0.002 nan 8.270 nan 0.000 0.450 185 A N 5.630 128.217 122.820 -0.389 0.000 2.359 185 A HA 0.579 4.909 4.320 0.016 0.000 0.303 185 A C -0.947 176.462 177.584 -0.290 0.000 1.066 185 A CA -0.738 50.925 52.037 -0.625 0.000 0.730 185 A CB 0.936 18.962 19.000 -1.624 0.000 1.211 185 A HN 0.680 nan 8.150 nan 0.000 0.439 186 I N 2.286 122.831 120.570 -0.042 0.000 2.389 186 I HA 0.465 4.644 4.170 0.016 0.000 0.288 186 I C 0.614 176.925 176.117 0.323 0.000 0.999 186 I CA -0.508 60.901 61.300 0.181 0.000 1.129 186 I CB 2.041 40.096 38.000 0.092 0.000 1.288 186 I HN 0.721 nan 8.210 nan 0.000 0.444 187 A N 7.558 130.683 122.820 0.508 0.000 2.415 187 A HA 0.307 4.636 4.320 0.016 0.000 0.309 187 A C -0.573 177.199 177.584 0.313 0.000 1.356 187 A CA -0.060 52.270 52.037 0.489 0.000 0.998 187 A CB -0.296 18.997 19.000 0.488 0.000 1.145 187 A HN 0.737 nan 8.150 nan 0.000 0.545 188 F N 3.965 123.979 119.950 0.107 0.000 2.293 188 F HA 0.250 4.787 4.527 0.017 0.000 0.370 188 F C 0.825 176.692 175.800 0.112 0.000 1.090 188 F CA -0.672 57.344 58.000 0.026 0.000 1.133 188 F CB 0.645 39.612 39.000 -0.056 0.000 1.360 188 F HN 0.510 nan 8.300 nan 0.000 0.489 189 T N 3.893 118.706 114.554 0.432 0.000 2.930 189 T HA -0.008 4.351 4.350 0.016 0.000 0.306 189 T C 0.902 175.734 174.700 0.219 0.000 1.045 189 T CA -0.241 62.048 62.100 0.315 0.000 1.134 189 T CB 0.987 70.095 68.868 0.399 0.000 0.961 189 T HN 0.661 nan 8.240 nan 0.000 0.545 190 Q N 3.060 122.862 119.800 0.004 0.000 2.320 190 Q HA 0.100 4.449 4.340 0.016 0.000 0.201 190 Q C -0.781 175.078 176.000 -0.234 0.000 0.910 190 Q CA 0.330 56.054 55.803 -0.132 0.000 0.946 190 Q CB 0.155 28.698 28.738 -0.324 0.000 1.062 190 Q HN 0.735 nan 8.270 nan 0.000 0.503 191 Y N 0.583 120.898 120.300 0.026 0.000 2.404 191 Y HA 0.193 4.752 4.550 0.015 0.000 0.344 191 Y C -1.408 174.311 175.900 -0.303 0.000 0.970 191 Y CA -2.253 55.801 58.100 -0.077 0.000 1.180 191 Y CB 1.171 39.651 38.460 0.032 0.000 1.138 191 Y HN 0.012 nan 8.280 nan 0.000 0.510 192 P HA -0.133 nan 4.420 nan 0.000 0.218 192 P C -0.515 176.572 177.300 -0.354 0.000 1.149 192 P CA 1.306 63.721 63.100 -1.141 0.000 0.817 192 P CB 0.331 31.422 31.700 -1.016 0.000 0.785 193 Q N -1.305 118.475 119.800 -0.033 0.000 2.307 193 Q HA 0.315 4.665 4.340 0.016 0.000 0.262 193 Q C -0.875 175.302 176.000 0.295 0.000 0.961 193 Q CA -0.640 55.248 55.803 0.143 0.000 0.882 193 Q CB 0.639 29.446 28.738 0.116 0.000 1.264 193 Q HN 0.118 nan 8.270 nan 0.000 0.446 194 Y N 1.498 121.899 120.300 0.168 0.000 2.402 194 Y HA 0.335 4.895 4.550 0.017 0.000 0.333 194 Y C -0.247 175.743 175.900 0.151 0.000 1.076 194 Y CA 0.355 58.540 58.100 0.142 0.000 1.299 194 Y CB 0.750 39.274 38.460 0.107 0.000 1.197 194 Y HN 0.593 nan 8.280 nan 0.000 0.517 195 S N 4.420 119.878 115.700 -0.404 0.000 2.536 195 S HA 0.276 4.756 4.470 0.016 0.000 0.287 195 S C 0.278 174.493 174.600 -0.642 0.000 1.101 195 S CA -0.932 57.062 58.200 -0.343 0.000 0.950 195 S CB 0.695 63.583 63.200 -0.520 0.000 1.056 195 S HN 0.963 nan 8.310 nan 0.000 0.481 196 C N 2.706 121.838 119.300 -0.279 0.000 2.419 196 C HA 0.026 4.495 4.460 0.016 0.000 0.283 196 C C 2.497 177.346 174.990 -0.236 0.000 1.373 196 C CA 0.796 59.702 59.018 -0.187 0.000 1.781 196 C CB -1.495 26.254 27.740 0.016 0.000 1.886 196 C HN 0.854 nan 8.230 nan 0.000 0.520 197 S N 0.366 115.896 115.700 -0.282 0.000 2.501 197 S HA -0.051 4.428 4.470 0.016 0.000 0.220 197 S C 1.744 176.158 174.600 -0.310 0.000 0.997 197 S CA 1.358 59.409 58.200 -0.247 0.000 0.919 197 S CB -0.150 62.904 63.200 -0.243 0.000 0.778 197 S HN 0.907 nan 8.310 nan 0.000 0.523 198 T N -0.556 113.709 114.554 -0.482 0.000 3.610 198 T HA 0.072 4.432 4.350 0.016 0.000 0.209 198 T C 1.845 176.287 174.700 -0.430 0.000 0.889 198 T CA 0.825 62.546 62.100 -0.631 0.000 1.469 198 T CB -1.173 66.943 68.868 -1.254 0.000 1.557 198 T HN 0.050 nan 8.240 nan 0.000 0.431 199 T N 1.684 115.953 114.554 -0.474 0.000 2.720 199 T HA 0.035 4.395 4.350 0.016 0.000 0.268 199 T C 2.214 176.789 174.700 -0.208 0.000 1.037 199 T CA 1.642 63.612 62.100 -0.217 0.000 1.144 199 T CB -1.234 67.507 68.868 -0.211 0.000 0.864 199 T HN 0.626 nan 8.240 nan 0.000 0.444 200 G N 0.583 109.121 108.800 -0.437 0.000 2.469 200 G HA2 -0.252 3.717 3.960 0.016 0.000 0.219 200 G HA3 -0.252 3.717 3.960 0.016 0.000 0.219 200 G C 1.860 176.742 174.900 -0.030 0.000 1.150 200 G CA 1.344 46.373 45.100 -0.119 0.000 0.763 200 G HN 0.530 nan 8.290 nan 0.000 0.561 201 S N 0.056 115.703 115.700 -0.088 0.000 2.368 201 S HA -0.108 4.371 4.470 0.016 0.000 0.225 201 S C 2.658 177.254 174.600 -0.007 0.000 1.030 201 S CA 1.928 60.107 58.200 -0.035 0.000 0.999 201 S CB -0.380 62.784 63.200 -0.060 0.000 0.844 201 S HN 0.303 nan 8.310 nan 0.000 0.459 202 S N 1.168 116.867 115.700 -0.003 0.000 2.368 202 S HA 0.113 4.593 4.470 0.016 0.000 0.224 202 S C 1.752 176.401 174.600 0.082 0.000 1.029 202 S CA 1.121 59.346 58.200 0.041 0.000 0.988 202 S CB -0.378 62.879 63.200 0.095 0.000 0.838 202 S HN 0.477 nan 8.310 nan 0.000 0.462 203 L N 1.633 122.923 121.223 0.111 0.000 2.093 203 L HA -0.102 4.248 4.340 0.016 0.000 0.208 203 L C 2.080 179.072 176.870 0.203 0.000 1.085 203 L CA 0.780 55.742 54.840 0.203 0.000 0.755 203 L CB -0.710 41.467 42.059 0.196 0.000 0.904 203 L HN 0.260 nan 8.230 nan 0.000 0.435 204 N N 0.682 119.466 118.700 0.140 0.000 2.166 204 N HA -0.160 4.590 4.740 0.016 0.000 0.186 204 N C 1.918 177.487 175.510 0.098 0.000 1.019 204 N CA 1.535 54.669 53.050 0.141 0.000 0.856 204 N CB -0.295 38.258 38.487 0.110 0.000 0.993 204 N HN 0.307 nan 8.380 nan 0.000 0.426 205 A N 1.240 124.090 122.820 0.050 0.000 1.940 205 A HA -0.087 4.243 4.320 0.016 0.000 0.219 205 A C 2.320 179.879 177.584 -0.043 0.000 1.176 205 A CA 0.933 52.975 52.037 0.009 0.000 0.631 205 A CB -0.610 18.391 19.000 0.001 0.000 0.814 205 A HN 0.223 nan 8.150 nan 0.000 0.446 206 I N -2.039 118.488 120.570 -0.072 0.000 2.202 206 I HA -0.232 3.948 4.170 0.016 0.000 0.242 206 I C 2.497 178.379 176.117 -0.391 0.000 1.091 206 I CA 1.739 62.903 61.300 -0.226 0.000 1.368 206 I CB -0.516 37.327 38.000 -0.263 0.000 1.058 206 I HN 0.553 nan 8.210 nan 0.000 0.410 207 Y N 2.353 122.300 120.300 -0.589 0.000 2.128 207 Y HA -0.235 4.324 4.550 0.016 0.000 0.284 207 Y C 2.649 178.348 175.900 -0.335 0.000 1.154 207 Y CA 1.526 59.155 58.100 -0.786 0.000 1.149 207 Y CB -0.387 37.776 38.460 -0.494 0.000 0.976 207 Y HN -0.034 nan 8.280 nan 0.000 0.505 208 R N -1.174 119.056 120.500 -0.449 0.000 2.152 208 R HA -0.201 4.148 4.340 0.016 0.000 0.232 208 R C 2.096 178.204 176.300 -0.320 0.000 1.117 208 R CA 1.421 57.259 56.100 -0.436 0.000 0.981 208 R CB -0.863 29.354 30.300 -0.139 0.000 0.870 208 R HN 0.515 nan 8.270 nan 0.000 0.451 209 Y N 0.677 120.761 120.300 -0.359 0.000 2.097 209 Y HA -0.296 4.263 4.550 0.016 0.000 0.282 209 Y C 1.692 177.363 175.900 -0.382 0.000 1.152 209 Y CA 1.506 59.388 58.100 -0.363 0.000 1.136 209 Y CB -0.544 37.640 38.460 -0.461 0.000 0.975 209 Y HN -0.031 nan 8.280 nan 0.000 0.498 210 Y N -0.305 119.809 120.300 -0.311 0.000 2.421 210 Y HA -0.167 4.393 4.550 0.016 0.000 0.292 210 Y C 2.377 178.079 175.900 -0.330 0.000 1.136 210 Y CA 1.379 59.301 58.100 -0.297 0.000 1.255 210 Y CB -0.479 37.931 38.460 -0.082 0.000 0.991 210 Y HN 0.247 nan 8.280 nan 0.000 0.552 211 N N -0.097 118.414 118.700 -0.316 0.000 2.300 211 N HA -0.155 4.595 4.740 0.016 0.000 0.179 211 N C 1.785 177.152 175.510 -0.238 0.000 1.016 211 N CA 0.803 53.667 53.050 -0.310 0.000 0.876 211 N CB -0.010 38.158 38.487 -0.531 0.000 0.979 211 N HN 0.245 nan 8.380 nan 0.000 0.432 212 Q N 0.065 119.691 119.800 -0.290 0.000 1.994 212 Q HA 0.006 4.356 4.340 0.016 0.000 0.198 212 Q C 1.929 177.780 176.000 -0.248 0.000 0.976 212 Q CA 1.355 57.012 55.803 -0.242 0.000 0.828 212 Q CB -0.782 27.807 28.738 -0.249 0.000 0.894 212 Q HN 0.204 nan 8.270 nan 0.000 0.432 213 V N -0.062 119.620 119.914 -0.387 0.000 2.720 213 V HA 0.039 4.169 4.120 0.016 0.000 0.256 213 V C 0.876 176.872 176.094 -0.164 0.000 1.082 213 V CA 1.706 63.817 62.300 -0.316 0.000 1.101 213 V CB -1.008 30.520 31.823 -0.492 0.000 0.693 213 V HN 0.723 nan 8.190 nan 0.000 0.479 214 G N 1.602 110.320 108.800 -0.136 0.000 2.368 214 G HA2 -0.248 3.722 3.960 0.016 0.000 0.290 214 G HA3 -0.248 3.722 3.960 0.016 0.000 0.290 214 G C 0.024 174.915 174.900 -0.013 0.000 1.098 214 G CA 0.421 45.484 45.100 -0.061 0.000 1.073 214 G HN 1.176 nan 8.290 nan 0.000 0.511 215 R N -1.516 119.003 120.500 0.031 0.000 2.664 215 R HA 0.532 4.882 4.340 0.016 0.000 0.260 215 R C -0.060 176.331 176.300 0.152 0.000 1.062 215 R CA -0.968 55.179 56.100 0.079 0.000 0.902 215 R CB 0.822 31.169 30.300 0.078 0.000 1.258 215 R HN 0.400 nan 8.270 nan 0.000 0.465 216 K N 1.330 121.784 120.400 0.089 0.000 2.258 216 K HA 0.361 4.690 4.320 0.016 0.000 0.264 216 K C -2.262 174.348 176.600 0.017 0.000 1.007 216 K CA -1.385 54.916 56.287 0.023 0.000 0.941 216 K CB 0.314 32.811 32.500 -0.004 0.000 0.966 216 K HN 0.247 nan 8.250 nan 0.000 0.480 217 P HA -0.023 nan 4.420 nan 0.000 0.269 217 P C 0.087 177.431 177.300 0.075 0.000 1.209 217 P CA -0.178 62.851 63.100 -0.117 0.000 0.776 217 P CB 0.765 32.325 31.700 -0.234 0.000 0.876 218 T N -1.734 112.919 114.554 0.164 0.000 3.086 218 T HA 0.319 4.679 4.350 0.016 0.000 0.250 218 T C 0.542 175.263 174.700 0.034 0.000 1.074 218 T CA 0.112 62.265 62.100 0.089 0.000 0.988 218 T CB -0.389 68.540 68.868 0.102 0.000 0.988 218 T HN 0.193 nan 8.240 nan 0.000 0.530 219 M N 0.783 120.395 119.600 0.020 0.000 2.690 219 M HA 0.469 4.959 4.480 0.016 0.000 0.302 219 M C -0.526 175.702 176.300 -0.121 0.000 1.234 219 M CA -1.045 54.191 55.300 -0.108 0.000 0.853 219 M CB 2.641 35.076 32.600 -0.274 0.000 1.748 219 M HN -0.174 nan 8.290 nan 0.000 0.469 220 K N 1.312 121.623 120.400 -0.149 0.000 2.273 220 K HA 0.265 4.595 4.320 0.016 0.000 0.287 220 K C -1.740 174.812 176.600 -0.081 0.000 1.089 220 K CA -0.143 56.099 56.287 -0.075 0.000 0.909 220 K CB 0.566 33.034 32.500 -0.053 0.000 1.123 220 K HN 0.505 nan 8.250 nan 0.000 0.473 221 W N 2.257 123.550 121.300 -0.011 0.000 2.359 221 W HA 0.285 4.954 4.660 0.016 0.000 0.344 221 W C 0.215 176.850 176.519 0.193 0.000 1.170 221 W CA 0.109 57.517 57.345 0.104 0.000 1.296 221 W CB 1.591 31.092 29.460 0.068 0.000 1.197 221 W HN 0.692 nan 8.180 nan 0.000 0.618 222 S N 0.170 116.298 115.700 0.714 0.000 2.615 222 S HA 0.700 5.180 4.470 0.016 0.000 0.268 222 S C -1.129 173.803 174.600 0.552 0.000 1.146 222 S CA -0.961 57.606 58.200 0.611 0.000 0.818 222 S CB 1.858 65.352 63.200 0.490 0.000 1.111 222 S HN 0.484 nan 8.310 nan 0.000 0.465 223 T N 0.388 115.097 114.554 0.258 0.000 2.916 223 T HA 0.635 4.995 4.350 0.016 0.000 0.305 223 T C -1.596 172.998 174.700 -0.176 0.000 1.119 223 T CA -0.727 61.348 62.100 -0.043 0.000 1.008 223 T CB 0.945 69.551 68.868 -0.437 0.000 1.129 223 T HN 0.672 nan 8.240 nan 0.000 0.480 224 I N 5.091 125.523 120.570 -0.229 0.000 2.361 224 I HA 0.268 4.447 4.170 0.016 0.000 0.282 224 I C 0.992 177.199 176.117 0.150 0.000 1.075 224 I CA -0.527 60.659 61.300 -0.189 0.000 1.205 224 I CB 1.012 38.726 38.000 -0.477 0.000 1.406 224 I HN 0.734 nan 8.210 nan 0.000 0.481 225 D N 6.525 127.021 120.400 0.160 0.000 2.349 225 D HA -0.018 4.632 4.640 0.016 0.000 0.215 225 D C 0.553 177.110 176.300 0.428 0.000 1.016 225 D CA 0.118 54.281 54.000 0.272 0.000 0.870 225 D CB 0.611 41.509 40.800 0.163 0.000 0.917 225 D HN 0.552 nan 8.370 nan 0.000 0.524 226 R N -0.949 119.824 120.500 0.454 0.000 2.709 226 R HA 0.333 4.683 4.340 0.016 0.000 0.270 226 R C -1.699 174.956 176.300 0.591 0.000 1.038 226 R CA -1.019 55.354 56.100 0.455 0.000 0.872 226 R CB 0.230 30.713 30.300 0.305 0.000 1.259 226 R HN 0.147 nan 8.270 nan 0.000 0.473 227 W N 0.574 122.001 121.300 0.211 0.000 0.734 227 W HA 0.236 4.906 4.660 0.016 0.000 0.315 227 W C -2.622 174.024 176.519 0.212 0.000 0.859 227 W CA -1.464 56.005 57.345 0.207 0.000 1.307 227 W CB -0.314 29.279 29.460 0.220 0.000 1.264 227 W HN 0.504 nan 8.180 nan 0.000 0.508 228 P HA -0.141 nan 4.420 nan 0.000 0.222 228 P C 1.179 178.551 177.300 0.120 0.000 1.147 228 P CA 2.302 65.435 63.100 0.055 0.000 0.790 228 P CB 0.005 31.731 31.700 0.044 0.000 0.780 229 T N -5.565 109.104 114.554 0.192 0.000 3.288 229 T HA 0.058 4.418 4.350 0.016 0.000 0.293 229 T C 0.556 175.399 174.700 0.237 0.000 1.008 229 T CA -0.557 61.646 62.100 0.172 0.000 0.929 229 T CB -1.115 67.815 68.868 0.105 0.000 1.152 229 T HN 0.109 nan 8.240 nan 0.000 0.517 230 H N 3.215 122.452 119.070 0.278 0.000 3.125 230 H HA -0.043 4.523 4.556 0.016 0.000 0.310 230 H C 1.753 177.212 175.328 0.218 0.000 0.980 230 H CA 0.876 57.099 56.048 0.292 0.000 1.422 230 H CB 0.698 30.675 29.762 0.359 0.000 1.432 230 H HN 0.553 nan 8.280 nan 0.000 0.577 231 H N 5.196 124.075 119.070 -0.318 0.000 2.390 231 H HA -0.161 4.404 4.556 0.016 0.000 0.298 231 H C 1.693 177.034 175.328 0.023 0.000 1.106 231 H CA 1.551 57.520 56.048 -0.133 0.000 1.297 231 H CB -0.234 29.423 29.762 -0.175 0.000 1.375 231 H HN 0.591 nan 8.280 nan 0.000 0.509 232 L N -0.016 120.936 121.223 -0.452 0.000 2.179 232 L HA -0.067 4.282 4.340 0.016 0.000 0.208 232 L C 2.840 179.767 176.870 0.095 0.000 1.096 232 L CA 0.571 55.338 54.840 -0.122 0.000 0.779 232 L CB -0.307 41.688 42.059 -0.107 0.000 0.922 232 L HN 0.183 nan 8.230 nan 0.000 0.443 233 L N 0.178 121.573 121.223 0.287 0.000 2.046 233 L HA -0.198 4.152 4.340 0.016 0.000 0.208 233 L C 2.395 179.290 176.870 0.042 0.000 1.077 233 L CA 1.788 56.735 54.840 0.179 0.000 0.747 233 L CB -0.385 41.910 42.059 0.394 0.000 0.896 233 L HN 0.046 nan 8.230 nan 0.000 0.432 234 I N -0.265 120.404 120.570 0.164 0.000 2.226 234 I HA -0.298 3.881 4.170 0.016 0.000 0.245 234 I C 2.576 178.762 176.117 0.114 0.000 1.100 234 I CA 1.501 62.911 61.300 0.183 0.000 1.374 234 I CB -1.394 36.686 38.000 0.133 0.000 1.057 234 I HN 0.564 nan 8.210 nan 0.000 0.413 235 Q N 0.048 119.883 119.800 0.059 0.000 2.084 235 Q HA -0.207 4.142 4.340 0.016 0.000 0.202 235 Q C 2.618 178.620 176.000 0.003 0.000 0.978 235 Q CA 2.062 57.887 55.803 0.037 0.000 0.844 235 Q CB 0.070 28.824 28.738 0.027 0.000 0.898 235 Q HN 0.507 nan 8.270 nan 0.000 0.426 236 C N -0.227 119.022 119.300 -0.085 0.000 2.432 236 C HA -0.136 4.333 4.460 0.016 0.000 0.277 236 C C 2.302 177.137 174.990 -0.260 0.000 1.249 236 C CA 0.657 59.529 59.018 -0.243 0.000 1.725 236 C CB -1.263 26.222 27.740 -0.424 0.000 2.028 236 C HN 0.568 nan 8.230 nan 0.000 0.477 237 F N 1.367 121.234 119.950 -0.138 0.000 2.095 237 F HA -0.199 4.337 4.527 0.016 0.000 0.298 237 F C 2.615 178.414 175.800 -0.002 0.000 1.104 237 F CA 1.241 59.190 58.000 -0.086 0.000 1.232 237 F CB -0.524 38.458 39.000 -0.029 0.000 0.987 237 F HN 0.189 nan 8.300 nan 0.000 0.475 238 A N 0.065 123.006 122.820 0.201 0.000 1.883 238 A HA -0.226 4.103 4.320 0.016 0.000 0.217 238 A C 1.836 179.486 177.584 0.110 0.000 1.186 238 A CA 2.164 54.276 52.037 0.125 0.000 0.624 238 A CB -0.836 18.210 19.000 0.076 0.000 0.822 238 A HN 0.278 nan 8.150 nan 0.000 0.444 239 D N -0.938 119.528 120.400 0.111 0.000 2.104 239 D HA -0.140 4.510 4.640 0.016 0.000 0.194 239 D C 1.746 178.165 176.300 0.199 0.000 0.994 239 D CA 1.586 55.666 54.000 0.132 0.000 0.830 239 D CB -0.511 40.374 40.800 0.143 0.000 0.959 239 D HN 0.579 nan 8.370 nan 0.000 0.452 240 H N -0.065 119.022 119.070 0.028 0.000 2.423 240 H HA 0.068 4.634 4.556 0.016 0.000 0.297 240 H C 2.199 177.547 175.328 0.034 0.000 1.075 240 H CA 0.474 56.538 56.048 0.028 0.000 1.342 240 H CB -0.281 29.501 29.762 0.035 0.000 1.395 240 H HN 0.185 nan 8.280 nan 0.000 0.530 241 I N -0.316 120.354 120.570 0.167 0.000 2.286 241 I HA -0.219 3.961 4.170 0.016 0.000 0.245 241 I C 1.966 178.108 176.117 0.041 0.000 1.104 241 I CA 0.836 62.182 61.300 0.077 0.000 1.397 241 I CB -0.143 37.882 38.000 0.042 0.000 1.072 241 I HN 0.165 nan 8.210 nan 0.000 0.417 242 L N 0.407 121.652 121.223 0.037 0.000 2.046 242 L HA -0.216 4.134 4.340 0.016 0.000 0.208 242 L C 2.507 179.356 176.870 -0.035 0.000 1.077 242 L CA 1.463 56.306 54.840 0.004 0.000 0.747 242 L CB -0.517 41.547 42.059 0.009 0.000 0.896 242 L HN 0.175 nan 8.230 nan 0.000 0.432 243 K N -0.364 120.008 120.400 -0.047 0.000 2.147 243 K HA -0.215 4.115 4.320 0.016 0.000 0.205 243 K C 2.023 178.463 176.600 -0.268 0.000 1.049 243 K CA 1.198 57.394 56.287 -0.150 0.000 0.936 243 K CB 0.007 32.431 32.500 -0.126 0.000 0.722 243 K HN 0.096 nan 8.250 nan 0.000 0.446 244 E N 1.139 121.295 120.200 -0.074 0.000 2.158 244 E HA -0.028 4.332 4.350 0.016 0.000 0.191 244 E C 1.724 178.420 176.600 0.159 0.000 0.982 244 E CA 0.618 57.051 56.400 0.055 0.000 0.823 244 E CB -0.023 29.765 29.700 0.148 0.000 0.766 244 E HN 0.160 nan 8.360 nan 0.000 0.468 245 L N 0.841 122.143 121.223 0.131 0.000 2.131 245 L HA -0.161 4.188 4.340 0.016 0.000 0.210 245 L C 2.171 179.140 176.870 0.164 0.000 1.092 245 L CA 1.458 56.410 54.840 0.188 0.000 0.759 245 L CB -0.368 41.697 42.059 0.011 0.000 0.903 245 L HN 0.250 nan 8.230 nan 0.000 0.435 246 D N -0.822 119.562 120.400 -0.027 0.000 2.350 246 D HA -0.194 4.456 4.640 0.016 0.000 0.216 246 D C 1.632 177.906 176.300 -0.044 0.000 0.968 246 D CA 0.860 54.813 54.000 -0.078 0.000 0.894 246 D CB 0.191 40.880 40.800 -0.184 0.000 0.909 246 D HN 0.444 nan 8.370 nan 0.000 0.520 247 H N -1.047 118.075 119.070 0.086 0.000 2.551 247 H HA 0.092 4.658 4.556 0.016 0.000 0.266 247 H C 0.187 175.484 175.328 -0.053 0.000 0.964 247 H CA -0.014 56.023 56.048 -0.018 0.000 1.180 247 H CB -0.185 29.513 29.762 -0.106 0.000 1.408 247 H HN 0.119 nan 8.280 nan 0.000 0.563 248 F N 1.554 121.552 119.950 0.080 0.000 2.410 248 F HA 0.238 4.774 4.527 0.016 0.000 0.334 248 F C -1.550 174.268 175.800 0.029 0.000 1.134 248 F CA -2.361 55.664 58.000 0.042 0.000 1.227 248 F CB 0.210 39.220 39.000 0.018 0.000 1.194 248 F HN -0.127 nan 8.300 nan 0.000 0.571 249 P HA -0.077 nan 4.420 nan 0.000 0.264 249 P C 0.670 178.041 177.300 0.119 0.000 1.183 249 P CA 0.051 63.224 63.100 0.120 0.000 0.763 249 P CB 0.509 32.266 31.700 0.095 0.000 0.807 250 L N 5.176 126.446 121.223 0.079 0.000 2.081 250 L HA -0.225 4.125 4.340 0.016 0.000 0.212 250 L C 1.831 178.727 176.870 0.043 0.000 1.080 250 L CA 1.982 56.857 54.840 0.058 0.000 0.754 250 L CB -1.159 40.923 42.059 0.039 0.000 0.893 250 L HN 0.508 nan 8.230 nan 0.000 0.433 251 E N -1.857 118.368 120.200 0.042 0.000 2.478 251 E HA -0.153 4.207 4.350 0.016 0.000 0.198 251 E C 1.044 177.660 176.600 0.027 0.000 1.046 251 E CA 0.670 57.087 56.400 0.029 0.000 0.870 251 E CB -0.090 29.625 29.700 0.026 0.000 0.818 251 E HN 0.372 nan 8.360 nan 0.000 0.527 252 K N 0.543 120.968 120.400 0.043 0.000 2.402 252 K HA 0.161 4.491 4.320 0.016 0.000 0.204 252 K C 1.535 178.118 176.600 -0.029 0.000 1.056 252 K CA -0.134 56.169 56.287 0.028 0.000 1.069 252 K CB 0.445 32.993 32.500 0.080 0.000 0.888 252 K HN 0.072 nan 8.250 nan 0.000 0.546 253 R N 1.164 121.653 120.500 -0.019 0.000 2.096 253 R HA -0.098 4.252 4.340 0.016 0.000 0.240 253 R C 1.739 177.964 176.300 -0.126 0.000 1.139 253 R CA 2.154 58.202 56.100 -0.088 0.000 0.952 253 R CB -0.012 30.275 30.300 -0.022 0.000 0.854 253 R HN -0.048 nan 8.270 nan 0.000 0.436 254 S N 0.129 115.788 115.700 -0.068 0.000 2.423 254 S HA -0.136 4.344 4.470 0.016 0.000 0.231 254 S C 1.522 176.080 174.600 -0.070 0.000 1.014 254 S CA 1.324 59.490 58.200 -0.058 0.000 0.965 254 S CB -0.092 63.091 63.200 -0.028 0.000 0.785 254 S HN 0.402 nan 8.310 nan 0.000 0.495 255 E N 1.509 121.662 120.200 -0.078 0.000 2.435 255 E HA 0.024 4.384 4.350 0.016 0.000 0.195 255 E C 0.084 176.612 176.600 -0.119 0.000 1.029 255 E CA 0.038 56.394 56.400 -0.073 0.000 0.865 255 E CB -0.098 29.575 29.700 -0.045 0.000 0.833 255 E HN 0.136 nan 8.360 nan 0.000 0.510 256 V N 1.547 121.332 119.914 -0.214 0.000 2.540 256 V HA 0.015 4.145 4.120 0.016 0.000 0.297 256 V C 0.214 176.182 176.094 -0.210 0.000 1.024 256 V CA -0.083 62.017 62.300 -0.334 0.000 1.105 256 V CB 1.099 32.513 31.823 -0.681 0.000 0.938 256 V HN 0.001 nan 8.190 nan 0.000 0.482 257 V N 6.930 126.748 119.914 -0.160 0.000 2.427 257 V HA 0.425 4.554 4.120 0.016 0.000 0.286 257 V C 0.104 176.134 176.094 -0.105 0.000 1.034 257 V CA -0.468 61.777 62.300 -0.093 0.000 0.893 257 V CB 1.720 33.508 31.823 -0.057 0.000 0.982 257 V HN 0.632 nan 8.190 nan 0.000 0.452 258 I N 5.833 126.355 120.570 -0.079 0.000 2.315 258 I HA 0.347 4.527 4.170 0.016 0.000 0.291 258 I C -0.415 175.612 176.117 -0.150 0.000 1.006 258 I CA -0.195 61.000 61.300 -0.176 0.000 1.265 258 I CB 1.000 38.849 38.000 -0.251 0.000 1.387 258 I HN 0.325 nan 8.210 nan 0.000 0.475 259 L N 7.251 128.352 121.223 -0.204 0.000 2.295 259 L HA 0.427 4.777 4.340 0.016 0.000 0.281 259 L C -0.667 176.074 176.870 -0.214 0.000 1.018 259 L CA -0.514 54.257 54.840 -0.115 0.000 0.841 259 L CB 0.654 42.680 42.059 -0.055 0.000 1.218 259 L HN 0.425 nan 8.230 nan 0.000 0.424 260 F N 1.637 121.531 119.950 -0.094 0.000 2.456 260 F HA 0.214 4.750 4.527 0.016 0.000 0.358 260 F C 0.894 176.558 175.800 -0.226 0.000 1.095 260 F CA 0.393 58.282 58.000 -0.185 0.000 1.216 260 F CB 1.425 40.272 39.000 -0.254 0.000 1.125 260 F HN 0.317 nan 8.300 nan 0.000 0.549 261 S N 2.524 118.200 115.700 -0.040 0.000 2.532 261 S HA 0.889 5.368 4.470 0.016 0.000 0.299 261 S C -0.904 173.680 174.600 -0.027 0.000 1.105 261 S CA -0.434 57.724 58.200 -0.069 0.000 1.018 261 S CB 0.985 64.189 63.200 0.007 0.000 1.021 261 S HN 0.839 nan 8.310 nan 0.000 0.483 262 A N 3.320 126.127 122.820 -0.023 0.000 2.498 262 A HA 0.613 4.942 4.320 0.016 0.000 0.298 262 A C -0.781 177.100 177.584 0.495 0.000 1.075 262 A CA -0.658 51.511 52.037 0.220 0.000 0.714 262 A CB 0.826 19.906 19.000 0.134 0.000 1.299 262 A HN 0.937 nan 8.150 nan 0.000 0.407 263 H N 1.257 120.611 119.070 0.473 0.000 3.034 263 H HA 0.176 4.741 4.556 0.015 0.000 0.324 263 H C 0.751 176.457 175.328 0.629 0.000 1.015 263 H CA 1.600 57.912 56.048 0.440 0.000 1.429 263 H CB 0.937 30.889 29.762 0.317 0.000 1.429 263 H HN 0.691 nan 8.280 nan 0.000 0.585 264 S N 3.468 119.552 115.700 0.641 0.000 2.634 264 S HA 0.482 4.962 4.470 0.016 0.000 0.261 264 S C -0.172 174.812 174.600 0.639 0.000 1.271 264 S CA -0.724 57.870 58.200 0.657 0.000 0.985 264 S CB 0.442 63.986 63.200 0.574 0.000 0.968 264 S HN 0.578 nan 8.310 nan 0.000 0.568 265 L N 1.874 123.264 121.223 0.278 0.000 2.409 265 L HA 0.489 4.838 4.340 0.016 0.000 0.262 265 L C -2.521 174.077 176.870 -0.453 0.000 0.992 265 L CA -2.429 52.332 54.840 -0.131 0.000 0.817 265 L CB 2.421 44.385 42.059 -0.158 0.000 1.350 265 L HN 0.485 nan 8.230 nan 0.000 0.411 266 P HA 0.125 nan 4.420 nan 0.000 0.269 266 P C 0.495 177.523 177.300 -0.453 0.000 1.209 266 P CA -0.374 62.066 63.100 -1.099 0.000 0.776 266 P CB 0.514 31.607 31.700 -1.012 0.000 0.876 267 M N 1.386 120.822 119.600 -0.274 0.000 2.279 267 M HA -0.115 4.374 4.480 0.016 0.000 0.264 267 M C 1.810 178.025 176.300 -0.143 0.000 1.062 267 M CA 1.780 56.988 55.300 -0.152 0.000 1.099 267 M CB -1.850 30.706 32.600 -0.074 0.000 1.394 267 M HN 0.405 nan 8.290 nan 0.000 0.426 268 S N -0.435 115.165 115.700 -0.165 0.000 2.400 268 S HA -0.080 4.400 4.470 0.016 0.000 0.232 268 S C 1.981 176.506 174.600 -0.126 0.000 1.025 268 S CA 1.331 59.456 58.200 -0.125 0.000 0.993 268 S CB -0.956 62.170 63.200 -0.123 0.000 0.808 268 S HN 0.292 nan 8.310 nan 0.000 0.478 269 V N 1.349 121.158 119.914 -0.175 0.000 2.407 269 V HA -0.048 4.081 4.120 0.016 0.000 0.245 269 V C 2.643 178.672 176.094 -0.108 0.000 1.041 269 V CA 1.248 63.458 62.300 -0.149 0.000 1.040 269 V CB -0.593 31.107 31.823 -0.206 0.000 0.671 269 V HN 0.432 nan 8.190 nan 0.000 0.455 270 V N 0.877 120.718 119.914 -0.122 0.000 2.287 270 V HA -0.239 3.891 4.120 0.016 0.000 0.248 270 V C 2.186 178.246 176.094 -0.056 0.000 1.053 270 V CA 2.079 64.329 62.300 -0.084 0.000 1.027 270 V CB -0.857 30.899 31.823 -0.112 0.000 0.646 270 V HN 0.575 nan 8.190 nan 0.000 0.447 271 N N 0.160 118.823 118.700 -0.062 0.000 2.520 271 N HA -0.095 4.655 4.740 0.016 0.000 0.185 271 N C 1.784 177.276 175.510 -0.030 0.000 1.068 271 N CA 0.821 53.846 53.050 -0.041 0.000 0.911 271 N CB -0.270 38.192 38.487 -0.042 0.000 0.961 271 N HN 0.535 nan 8.380 nan 0.000 0.446 272 R N -0.760 119.721 120.500 -0.033 0.000 2.246 272 R HA 0.162 4.511 4.340 0.016 0.000 0.199 272 R C 0.955 177.251 176.300 -0.006 0.000 0.984 272 R CA 0.677 56.765 56.100 -0.021 0.000 1.015 272 R CB 0.437 30.721 30.300 -0.026 0.000 0.930 272 R HN 0.169 nan 8.270 nan 0.000 0.475 273 G N 0.939 109.737 108.800 -0.003 0.000 2.164 273 G HA2 -0.196 3.774 3.960 0.016 0.000 0.154 273 G HA3 -0.196 3.774 3.960 0.016 0.000 0.154 273 G C -0.539 174.383 174.900 0.037 0.000 1.014 273 G CA -0.415 44.693 45.100 0.014 0.000 0.683 273 G HN 0.285 nan 8.290 nan 0.000 0.500 274 D N 1.421 121.843 120.400 0.036 0.000 2.531 274 D HA 0.132 4.782 4.640 0.016 0.000 0.239 274 D C -0.308 176.065 176.300 0.122 0.000 1.144 274 D CA -0.185 53.862 54.000 0.078 0.000 0.869 274 D CB 1.459 42.282 40.800 0.038 0.000 1.160 274 D HN 0.218 nan 8.370 nan 0.000 0.484 275 P HA -0.124 nan 4.420 nan 0.000 0.241 275 P C 1.266 178.701 177.300 0.226 0.000 1.191 275 P CA 0.327 63.532 63.100 0.175 0.000 0.771 275 P CB 0.040 31.836 31.700 0.159 0.000 0.929 276 Y N 3.172 123.538 120.300 0.111 0.000 2.081 276 Y HA -0.169 4.391 4.550 0.016 0.000 0.280 276 Y C -0.708 175.278 175.900 0.144 0.000 1.163 276 Y CA 2.464 60.632 58.100 0.112 0.000 1.135 276 Y CB -1.974 36.524 38.460 0.064 0.000 0.970 276 Y HN 0.058 nan 8.280 nan 0.000 0.498 277 P HA -0.220 nan 4.420 nan 0.000 0.215 277 P C 1.537 178.890 177.300 0.087 0.000 1.153 277 P CA 2.162 65.284 63.100 0.037 0.000 0.853 277 P CB -0.198 31.473 31.700 -0.048 0.000 0.788 278 Q N 0.275 120.115 119.800 0.066 0.000 2.119 278 Q HA -0.189 4.160 4.340 0.016 0.000 0.201 278 Q C 1.895 177.914 176.000 0.032 0.000 0.972 278 Q CA 1.683 57.520 55.803 0.056 0.000 0.847 278 Q CB -0.326 28.444 28.738 0.053 0.000 0.903 278 Q HN 0.364 nan 8.270 nan 0.000 0.433 279 E N -0.482 119.735 120.200 0.029 0.000 2.107 279 E HA -0.098 4.261 4.350 0.016 0.000 0.191 279 E C 2.140 178.707 176.600 -0.054 0.000 0.982 279 E CA 1.083 57.492 56.400 0.013 0.000 0.809 279 E CB 0.171 29.911 29.700 0.067 0.000 0.756 279 E HN 0.139 nan 8.360 nan 0.000 0.459 280 V N 1.163 121.001 119.914 -0.126 0.000 2.407 280 V HA -0.240 3.890 4.120 0.016 0.000 0.248 280 V C 2.250 178.238 176.094 -0.177 0.000 1.055 280 V CA 1.768 63.950 62.300 -0.196 0.000 1.049 280 V CB -0.360 31.289 31.823 -0.289 0.000 0.662 280 V HN 0.194 nan 8.190 nan 0.000 0.455 281 S N 0.173 115.826 115.700 -0.078 0.000 2.382 281 S HA -0.161 4.318 4.470 0.016 0.000 0.228 281 S C 2.197 176.728 174.600 -0.117 0.000 1.027 281 S CA 1.360 59.514 58.200 -0.078 0.000 0.991 281 S CB -0.424 62.794 63.200 0.029 0.000 0.823 281 S HN 0.663 nan 8.310 nan 0.000 0.469 282 A N 1.300 124.074 122.820 -0.078 0.000 1.898 282 A HA -0.089 4.241 4.320 0.016 0.000 0.216 282 A C 2.318 179.832 177.584 -0.117 0.000 1.181 282 A CA 1.922 53.920 52.037 -0.066 0.000 0.620 282 A CB -1.249 17.740 19.000 -0.018 0.000 0.819 282 A HN 0.472 nan 8.150 nan 0.000 0.442 283 T N -0.238 114.228 114.554 -0.148 0.000 2.708 283 T HA -0.126 4.234 4.350 0.016 0.000 0.266 283 T C 1.882 176.373 174.700 -0.348 0.000 1.037 283 T CA 1.577 63.571 62.100 -0.177 0.000 1.146 283 T CB -0.485 68.277 68.868 -0.177 0.000 0.865 283 T HN 0.144 nan 8.240 nan 0.000 0.435 284 V N 1.405 121.001 119.914 -0.530 0.000 2.287 284 V HA -0.224 3.906 4.120 0.016 0.000 0.248 284 V C 2.685 178.337 176.094 -0.736 0.000 1.053 284 V CA 1.889 63.615 62.300 -0.957 0.000 1.027 284 V CB -0.687 30.530 31.823 -1.010 0.000 0.646 284 V HN 0.365 nan 8.190 nan 0.000 0.447 285 Q N 0.101 119.651 119.800 -0.416 0.000 2.084 285 Q HA -0.179 4.171 4.340 0.016 0.000 0.202 285 Q C 2.258 178.122 176.000 -0.226 0.000 0.978 285 Q CA 1.706 57.356 55.803 -0.255 0.000 0.844 285 Q CB -0.232 28.456 28.738 -0.083 0.000 0.898 285 Q HN 0.453 nan 8.270 nan 0.000 0.426 286 K N -0.618 119.676 120.400 -0.178 0.000 2.097 286 K HA -0.093 4.236 4.320 0.016 0.000 0.206 286 K C 2.032 178.547 176.600 -0.142 0.000 1.049 286 K CA 1.351 57.571 56.287 -0.112 0.000 0.933 286 K CB -0.311 32.162 32.500 -0.044 0.000 0.717 286 K HN 0.154 nan 8.250 nan 0.000 0.442 287 V N 1.542 121.338 119.914 -0.196 0.000 2.307 287 V HA -0.239 3.891 4.120 0.016 0.000 0.245 287 V C 2.401 178.376 176.094 -0.198 0.000 1.045 287 V CA 1.407 63.624 62.300 -0.137 0.000 1.024 287 V CB -0.337 31.414 31.823 -0.121 0.000 0.651 287 V HN 0.279 nan 8.190 nan 0.000 0.449 288 M N -0.584 118.799 119.600 -0.362 0.000 2.229 288 M HA -0.122 4.367 4.480 0.016 0.000 0.264 288 M C 2.096 177.950 176.300 -0.743 0.000 1.063 288 M CA 1.390 56.401 55.300 -0.482 0.000 1.114 288 M CB -1.170 31.070 32.600 -0.600 0.000 1.387 288 M HN 0.459 nan 8.290 nan 0.000 0.420 289 E N -0.347 119.504 120.200 -0.581 0.000 2.072 289 E HA -0.187 4.173 4.350 0.016 0.000 0.191 289 E C 2.173 178.620 176.600 -0.255 0.000 0.985 289 E CA 0.821 56.942 56.400 -0.466 0.000 0.801 289 E CB -0.147 29.464 29.700 -0.148 0.000 0.750 289 E HN 0.423 nan 8.360 nan 0.000 0.452 290 R N 0.819 121.217 120.500 -0.169 0.000 2.115 290 R HA -0.066 4.284 4.340 0.016 0.000 0.230 290 R C 1.926 178.178 176.300 -0.080 0.000 1.111 290 R CA 0.746 56.798 56.100 -0.080 0.000 0.976 290 R CB 0.004 30.285 30.300 -0.031 0.000 0.870 290 R HN 0.150 nan 8.270 nan 0.000 0.445 291 L N 0.891 122.037 121.223 -0.129 0.000 2.599 291 L HA 0.089 4.438 4.340 0.016 0.000 0.230 291 L C -0.023 176.794 176.870 -0.088 0.000 1.141 291 L CA 0.406 55.194 54.840 -0.087 0.000 0.877 291 L CB -0.113 41.903 42.059 -0.072 0.000 1.009 291 L HN 0.264 nan 8.230 nan 0.000 0.447 292 E N -0.984 119.131 120.200 -0.142 0.000 2.476 292 E HA -0.292 4.068 4.350 0.016 0.000 0.251 292 E C -0.701 175.963 176.600 0.108 0.000 1.130 292 E CA 0.337 56.728 56.400 -0.016 0.000 0.736 292 E CB -1.770 27.961 29.700 0.050 0.000 1.298 292 E HN 0.466 nan 8.360 nan 0.000 0.400 293 Y N -3.369 116.964 120.300 0.055 0.000 3.108 293 Y HA -0.375 4.185 4.550 0.016 0.000 0.208 293 Y C 2.044 177.984 175.900 0.067 0.000 1.245 293 Y CA 0.592 58.744 58.100 0.087 0.000 1.171 293 Y CB -2.759 35.755 38.460 0.091 0.000 1.331 293 Y HN 0.656 nan 8.280 nan 0.000 0.534 294 C N -2.761 116.606 119.300 0.112 0.000 2.432 294 C HA 0.107 4.576 4.460 0.016 0.000 0.280 294 C C 1.037 176.065 174.990 0.063 0.000 1.353 294 C CA 0.706 59.768 59.018 0.073 0.000 1.766 294 C CB -0.766 26.990 27.740 0.028 0.000 1.924 294 C HN 0.643 nan 8.230 nan 0.000 0.509 295 N N 0.355 119.106 118.700 0.085 0.000 2.357 295 N HA 0.632 5.382 4.740 0.016 0.000 0.284 295 N C -2.946 172.648 175.510 0.139 0.000 1.236 295 N CA -1.033 52.053 53.050 0.060 0.000 0.774 295 N CB 1.634 40.115 38.487 -0.011 0.000 1.534 295 N HN 0.158 nan 8.380 nan 0.000 0.478 296 P HA 0.206 nan 4.420 nan 0.000 0.276 296 P C -1.553 175.823 177.300 0.127 0.000 1.244 296 P CA 0.021 63.164 63.100 0.070 0.000 0.801 296 P CB 0.627 32.319 31.700 -0.014 0.000 1.006 297 Y N -1.291 119.053 120.300 0.073 0.000 2.689 297 Y HA 0.817 5.376 4.550 0.016 0.000 0.333 297 Y C -1.058 174.900 175.900 0.096 0.000 1.190 297 Y CA -1.298 56.861 58.100 0.097 0.000 1.063 297 Y CB 1.256 39.870 38.460 0.257 0.000 1.294 297 Y HN 0.173 nan 8.280 nan 0.000 0.466 298 R N 1.443 122.115 120.500 0.286 0.000 2.643 298 R HA 0.454 4.803 4.340 0.016 0.000 0.269 298 R C -2.267 174.200 176.300 0.279 0.000 1.037 298 R CA -0.944 55.256 56.100 0.167 0.000 0.894 298 R CB 2.370 32.689 30.300 0.032 0.000 1.238 298 R HN 0.889 nan 8.270 nan 0.000 0.459 299 L N 3.456 124.775 121.223 0.159 0.000 2.272 299 L HA 0.572 4.921 4.340 0.016 0.000 0.289 299 L C -0.453 176.254 176.870 -0.272 0.000 1.032 299 L CA -0.423 54.375 54.840 -0.070 0.000 0.810 299 L CB 1.269 43.219 42.059 -0.181 0.000 1.205 299 L HN 0.455 nan 8.230 nan 0.000 0.422 300 V N 1.696 121.377 119.914 -0.387 0.000 3.158 300 V HA 0.780 4.909 4.120 0.016 0.000 0.315 300 V C -1.339 174.405 176.094 -0.583 0.000 1.148 300 V CA -0.860 61.232 62.300 -0.346 0.000 1.042 300 V CB 1.673 33.463 31.823 -0.055 0.000 1.101 300 V HN 0.799 nan 8.190 nan 0.000 0.448 301 W N 0.596 121.960 121.300 0.107 0.000 2.819 301 W HA 0.790 5.459 4.660 0.015 0.000 0.337 301 W C -0.206 176.368 176.519 0.092 0.000 1.077 301 W CA -0.408 57.015 57.345 0.131 0.000 1.226 301 W CB 1.529 31.093 29.460 0.174 0.000 1.419 301 W HN 0.925 nan 8.180 nan 0.000 0.502 302 Q N -0.182 119.786 119.800 0.279 0.000 2.486 302 Q HA 0.752 5.102 4.340 0.016 0.000 0.274 302 Q C 0.196 176.145 176.000 -0.084 0.000 1.076 302 Q CA -0.707 55.173 55.803 0.128 0.000 0.872 302 Q CB 1.710 30.526 28.738 0.129 0.000 1.383 302 Q HN 0.496 nan 8.270 nan 0.000 0.478 303 S N -1.548 114.047 115.700 -0.175 0.000 3.171 303 S HA -0.188 4.291 4.470 0.016 0.000 0.279 303 S C 0.004 174.275 174.600 -0.548 0.000 1.294 303 S CA 1.337 59.308 58.200 -0.382 0.000 1.077 303 S CB -1.655 61.078 63.200 -0.779 0.000 1.298 303 S HN 0.720 nan 8.310 nan 0.000 0.666 304 K N 1.806 121.820 120.400 -0.643 0.000 2.436 304 K HA 0.337 4.667 4.320 0.016 0.000 0.275 304 K C 0.124 176.140 176.600 -0.973 0.000 0.999 304 K CA 0.441 55.890 56.287 -1.398 0.000 0.980 304 K CB 0.502 32.368 32.500 -1.056 0.000 0.919 304 K HN 0.349 nan 8.250 nan 0.000 0.484 305 V N -0.172 119.101 119.914 -1.069 0.000 2.971 305 V HA 0.860 4.990 4.120 0.016 0.000 0.309 305 V C -0.085 175.944 176.094 -0.108 0.000 1.130 305 V CA -0.061 62.033 62.300 -0.344 0.000 0.964 305 V CB 0.873 32.641 31.823 -0.091 0.000 1.029 305 V HN 1.173 nan 8.190 nan 0.000 0.427 306 G N 3.582 112.368 108.800 -0.022 0.000 2.712 306 G HA2 -0.001 3.968 3.960 0.016 0.000 0.683 306 G HA3 -0.001 3.968 3.960 0.016 0.000 0.683 306 G C -1.576 173.362 174.900 0.063 0.000 1.320 306 G CA -0.027 45.120 45.100 0.078 0.000 0.847 306 G HN 1.075 nan 8.290 nan 0.000 0.553 307 P HA 0.210 nan 4.420 nan 0.000 0.251 307 P C 0.744 178.116 177.300 0.121 0.000 1.223 307 P CA 0.291 63.437 63.100 0.076 0.000 0.796 307 P CB 0.191 31.924 31.700 0.054 0.000 1.068 308 M N 0.890 120.611 119.600 0.201 0.000 2.198 308 M HA 0.310 4.799 4.480 0.016 0.000 0.315 308 M C -2.266 174.229 176.300 0.325 0.000 1.134 308 M CA -2.572 52.857 55.300 0.214 0.000 1.171 308 M CB -0.977 31.731 32.600 0.181 0.000 1.413 308 M HN -0.239 nan 8.290 nan 0.000 0.467 309 P HA 0.175 nan 4.420 nan 0.000 0.276 309 P C -1.336 176.131 177.300 0.279 0.000 1.235 309 P CA 0.059 63.288 63.100 0.215 0.000 0.772 309 P CB 0.438 32.193 31.700 0.091 0.000 0.871 310 W N 2.252 123.543 121.300 -0.015 0.000 2.902 310 W HA 0.460 5.130 4.660 0.016 0.000 0.346 310 W C -0.567 175.914 176.519 -0.064 0.000 1.139 310 W CA -0.796 56.531 57.345 -0.030 0.000 1.139 310 W CB 0.556 30.014 29.460 -0.004 0.000 1.439 310 W HN 0.144 nan 8.180 nan 0.000 0.558 311 L N 2.636 123.918 121.223 0.099 0.000 2.462 311 L HA 0.556 4.906 4.340 0.016 0.000 0.272 311 L C 0.287 177.123 176.870 -0.056 0.000 1.166 311 L CA 0.807 55.570 54.840 -0.128 0.000 0.880 311 L CB -0.524 41.243 42.059 -0.486 0.000 1.142 311 L HN 0.455 nan 8.230 nan 0.000 0.473 312 G N 4.556 113.384 108.800 0.047 0.000 2.887 312 G HA2 0.665 4.634 3.960 0.016 0.000 0.277 312 G HA3 0.665 4.634 3.960 0.016 0.000 0.277 312 G C -2.850 172.272 174.900 0.369 0.000 1.346 312 G CA -1.308 43.926 45.100 0.222 0.000 1.058 312 G HN 0.548 nan 8.290 nan 0.000 0.535 313 P HA 0.178 nan 4.420 nan 0.000 0.269 313 P C -0.509 176.941 177.300 0.250 0.000 1.215 313 P CA -0.084 63.149 63.100 0.222 0.000 0.780 313 P CB 0.525 32.311 31.700 0.142 0.000 0.898 314 Q N 0.271 120.151 119.800 0.133 0.000 2.293 314 Q HA 0.127 4.476 4.340 0.016 0.000 0.251 314 Q C 1.116 177.137 176.000 0.034 0.000 0.930 314 Q CA 0.013 55.872 55.803 0.093 0.000 0.893 314 Q CB 0.388 29.129 28.738 0.004 0.000 1.215 314 Q HN 0.430 nan 8.270 nan 0.000 0.425 315 T N 1.522 116.103 114.554 0.045 0.000 2.708 315 T HA -0.189 4.171 4.350 0.016 0.000 0.266 315 T C 1.213 175.800 174.700 -0.188 0.000 1.037 315 T CA 1.816 63.919 62.100 0.006 0.000 1.146 315 T CB -0.222 68.742 68.868 0.160 0.000 0.865 315 T HN 0.770 nan 8.240 nan 0.000 0.435 316 D N 1.370 121.493 120.400 -0.463 0.000 2.117 316 D HA -0.136 4.513 4.640 0.016 0.000 0.198 316 D C 1.904 177.999 176.300 -0.342 0.000 0.982 316 D CA 1.128 54.687 54.000 -0.735 0.000 0.828 316 D CB -0.683 39.499 40.800 -1.030 0.000 0.967 316 D HN 0.450 nan 8.370 nan 0.000 0.464 317 E N 0.156 120.229 120.200 -0.211 0.000 2.150 317 E HA -0.110 4.250 4.350 0.016 0.000 0.193 317 E C 1.757 178.304 176.600 -0.088 0.000 0.985 317 E CA 0.881 57.207 56.400 -0.123 0.000 0.814 317 E CB 0.125 29.781 29.700 -0.074 0.000 0.752 317 E HN 0.186 nan 8.360 nan 0.000 0.466 318 S N 0.418 116.072 115.700 -0.077 0.000 2.371 318 S HA -0.081 4.399 4.470 0.016 0.000 0.224 318 S C 1.916 176.482 174.600 -0.056 0.000 1.029 318 S CA 0.706 58.879 58.200 -0.046 0.000 0.978 318 S CB -0.098 63.090 63.200 -0.021 0.000 0.833 318 S HN 0.275 nan 8.310 nan 0.000 0.466 319 I N 1.545 122.064 120.570 -0.085 0.000 2.226 319 I HA -0.202 3.978 4.170 0.016 0.000 0.245 319 I C 2.523 178.601 176.117 -0.065 0.000 1.100 319 I CA 1.213 62.471 61.300 -0.069 0.000 1.374 319 I CB -0.273 37.675 38.000 -0.086 0.000 1.057 319 I HN 0.234 nan 8.210 nan 0.000 0.413 320 K N 1.241 121.588 120.400 -0.089 0.000 2.057 320 K HA -0.143 4.187 4.320 0.016 0.000 0.207 320 K C 2.149 178.720 176.600 -0.049 0.000 1.049 320 K CA 1.586 57.831 56.287 -0.070 0.000 0.931 320 K CB -0.364 32.086 32.500 -0.084 0.000 0.714 320 K HN 0.359 nan 8.250 nan 0.000 0.440 321 G N 1.442 110.214 108.800 -0.047 0.000 2.418 321 G HA2 -0.224 3.745 3.960 0.016 0.000 0.217 321 G HA3 -0.224 3.745 3.960 0.016 0.000 0.217 321 G C 1.506 176.390 174.900 -0.027 0.000 1.158 321 G CA 0.717 45.797 45.100 -0.033 0.000 0.771 321 G HN 0.210 nan 8.290 nan 0.000 0.545 322 L N 0.004 121.210 121.223 -0.028 0.000 2.017 322 L HA -0.129 4.220 4.340 0.016 0.000 0.208 322 L C 3.099 179.957 176.870 -0.019 0.000 1.073 322 L CA 0.998 55.825 54.840 -0.023 0.000 0.745 322 L CB -0.553 41.492 42.059 -0.022 0.000 0.894 322 L HN 0.255 nan 8.230 nan 0.000 0.432 323 C N -0.058 119.230 119.300 -0.020 0.000 2.413 323 C HA -0.152 4.318 4.460 0.016 0.000 0.276 323 C C 2.567 177.548 174.990 -0.015 0.000 1.248 323 C CA 0.684 59.694 59.018 -0.014 0.000 1.742 323 C CB -0.865 26.866 27.740 -0.016 0.000 2.017 323 C HN 0.505 nan 8.230 nan 0.000 0.481 324 E N 0.040 120.228 120.200 -0.019 0.000 2.338 324 E HA -0.124 4.235 4.350 0.016 0.000 0.197 324 E C 1.753 178.344 176.600 -0.015 0.000 1.007 324 E CA 0.665 57.054 56.400 -0.017 0.000 0.849 324 E CB -0.129 29.559 29.700 -0.020 0.000 0.774 324 E HN 0.646 nan 8.360 nan 0.000 0.506 325 R N -0.657 119.834 120.500 -0.015 0.000 2.427 325 R HA 0.130 4.480 4.340 0.016 0.000 0.262 325 R C 0.933 177.225 176.300 -0.013 0.000 0.943 325 R CA 0.429 56.520 56.100 -0.014 0.000 1.081 325 R CB 0.942 31.233 30.300 -0.016 0.000 1.166 325 R HN 0.213 nan 8.270 nan 0.000 0.534 326 G N 1.235 110.028 108.800 -0.011 0.000 2.194 326 G HA2 -0.230 3.739 3.960 0.016 0.000 0.236 326 G HA3 -0.230 3.739 3.960 0.016 0.000 0.236 326 G C -0.001 174.894 174.900 -0.008 0.000 0.987 326 G CA -0.509 44.586 45.100 -0.009 0.000 0.635 326 G HN 0.098 nan 8.290 nan 0.000 0.520 327 R N 0.870 121.363 120.500 -0.011 0.000 2.593 327 R HA 0.427 4.777 4.340 0.016 0.000 0.282 327 R C 0.705 177.003 176.300 -0.003 0.000 1.300 327 R CA -0.289 55.803 56.100 -0.013 0.000 1.221 327 R CB 0.374 30.662 30.300 -0.020 0.000 1.157 327 R HN 0.433 nan 8.270 nan 0.000 0.555 328 K N 0.669 121.073 120.400 0.007 0.000 2.397 328 K HA 0.183 4.513 4.320 0.016 0.000 0.202 328 K C -0.044 176.589 176.600 0.055 0.000 1.022 328 K CA -0.041 56.260 56.287 0.023 0.000 1.141 328 K CB 0.619 33.131 32.500 0.020 0.000 0.857 328 K HN 0.194 nan 8.250 nan 0.000 0.514 329 N N 1.672 120.402 118.700 0.050 0.000 2.564 329 N HA 0.325 5.075 4.740 0.016 0.000 0.248 329 N C -1.057 174.475 175.510 0.036 0.000 0.986 329 N CA -0.176 52.937 53.050 0.105 0.000 0.921 329 N CB 1.284 39.798 38.487 0.046 0.000 1.136 329 N HN 0.025 nan 8.380 nan 0.000 0.509 330 I N 1.576 122.234 120.570 0.147 0.000 2.569 330 I HA 0.385 4.565 4.170 0.016 0.000 0.296 330 I C -0.718 175.524 176.117 0.210 0.000 1.028 330 I CA -1.073 60.274 61.300 0.079 0.000 1.082 330 I CB 2.473 40.505 38.000 0.053 0.000 1.264 330 I HN 0.121 nan 8.210 nan 0.000 0.429 331 L N 7.002 128.266 121.223 0.068 0.000 2.316 331 L HA 0.539 4.889 4.340 0.016 0.000 0.280 331 L C -1.099 175.753 176.870 -0.030 0.000 1.006 331 L CA -0.175 54.737 54.840 0.120 0.000 0.836 331 L CB 1.091 43.168 42.059 0.030 0.000 1.221 331 L HN 0.437 nan 8.230 nan 0.000 0.418 332 L N 5.823 127.045 121.223 -0.002 0.000 2.326 332 L HA 0.548 4.897 4.340 0.016 0.000 0.278 332 L C -0.589 176.220 176.870 -0.101 0.000 1.092 332 L CA -0.751 54.055 54.840 -0.056 0.000 0.810 332 L CB 1.463 43.522 42.059 0.000 0.000 1.153 332 L HN 0.348 nan 8.230 nan 0.000 0.439 333 V N 4.129 123.927 119.914 -0.193 0.000 2.398 333 V HA 0.260 4.390 4.120 0.016 0.000 0.282 333 V C -2.325 173.711 176.094 -0.097 0.000 1.014 333 V CA -1.613 60.571 62.300 -0.194 0.000 0.838 333 V CB 1.522 33.061 31.823 -0.473 0.000 1.018 333 V HN 0.594 nan 8.190 nan 0.000 0.432 334 P HA 0.203 nan 4.420 nan 0.000 0.266 334 P C 0.305 177.598 177.300 -0.011 0.000 1.215 334 P CA 0.240 63.374 63.100 0.057 0.000 0.763 334 P CB 0.841 32.625 31.700 0.140 0.000 0.806 335 I N 3.452 123.979 120.570 -0.071 0.000 4.082 335 I HA 0.275 4.454 4.170 0.016 0.000 0.337 335 I C 1.039 177.080 176.117 -0.127 0.000 1.352 335 I CA 0.247 61.342 61.300 -0.341 0.000 1.097 335 I CB 0.133 37.955 38.000 -0.296 0.000 1.048 335 I HN 0.270 nan 8.210 nan 0.000 0.393 336 A N -0.412 122.482 122.820 0.123 0.000 2.589 336 A HA 0.462 4.791 4.320 0.016 0.000 0.283 336 A C -0.187 177.643 177.584 0.410 0.000 1.187 336 A CA -0.155 52.036 52.037 0.258 0.000 0.957 336 A CB -0.150 19.076 19.000 0.377 0.000 1.175 336 A HN 0.189 nan 8.150 nan 0.000 0.532 337 F N -0.939 119.085 119.950 0.123 0.000 2.631 337 F HA 0.415 4.953 4.527 0.018 0.000 0.308 337 F C 1.013 176.762 175.800 -0.084 0.000 1.097 337 F CA 0.144 58.132 58.000 -0.021 0.000 0.952 337 F CB 1.904 40.843 39.000 -0.102 0.000 1.307 337 F HN -0.024 nan 8.300 nan 0.000 0.450 338 T N -1.450 112.770 114.554 -0.557 0.000 3.054 338 T HA 0.367 4.727 4.350 0.016 0.000 0.255 338 T C 0.080 174.477 174.700 -0.505 0.000 1.035 338 T CA 0.520 62.279 62.100 -0.568 0.000 0.941 338 T CB -0.328 68.112 68.868 -0.713 0.000 1.026 338 T HN 0.614 nan 8.240 nan 0.000 0.533 339 S N -0.285 115.230 115.700 -0.308 0.000 2.651 339 S HA 0.579 5.059 4.470 0.016 0.000 0.279 339 S C -1.638 172.988 174.600 0.043 0.000 1.148 339 S CA -0.939 57.121 58.200 -0.232 0.000 0.837 339 S CB 1.635 64.774 63.200 -0.102 0.000 1.138 339 S HN 0.057 nan 8.310 nan 0.000 0.478 340 D N 1.313 121.716 120.400 0.005 0.000 2.372 340 D HA 0.508 5.158 4.640 0.016 0.000 0.243 340 D C 0.222 176.775 176.300 0.422 0.000 1.121 340 D CA 0.562 54.706 54.000 0.240 0.000 0.898 340 D CB 0.596 41.535 40.800 0.231 0.000 1.202 340 D HN 0.853 nan 8.370 nan 0.000 0.428 341 H N -1.857 117.295 119.070 0.138 0.000 2.917 341 H HA 0.194 4.760 4.556 0.017 0.000 0.269 341 H C 0.744 176.079 175.328 0.011 0.000 1.488 341 H CA -0.860 55.236 56.048 0.080 0.000 1.173 341 H CB 0.279 30.001 29.762 -0.067 0.000 1.868 341 H HN 0.193 nan 8.280 nan 0.000 0.600 342 I N 1.048 121.553 120.570 -0.108 0.000 2.248 342 I HA -0.244 3.935 4.170 0.016 0.000 0.248 342 I C 1.976 177.898 176.117 -0.326 0.000 1.107 342 I CA 1.754 62.901 61.300 -0.256 0.000 1.373 342 I CB -0.564 37.233 38.000 -0.339 0.000 1.055 342 I HN 0.691 nan 8.210 nan 0.000 0.418 343 E N -0.728 119.065 120.200 -0.677 0.000 2.118 343 E HA -0.235 4.125 4.350 0.016 0.000 0.195 343 E C 2.068 178.483 176.600 -0.308 0.000 0.992 343 E CA 1.963 58.046 56.400 -0.527 0.000 0.804 343 E CB -0.187 29.106 29.700 -0.678 0.000 0.741 343 E HN 0.737 nan 8.360 nan 0.000 0.458 344 T N -1.240 113.200 114.554 -0.189 0.000 2.925 344 T HA 0.056 4.416 4.350 0.016 0.000 0.245 344 T C 2.043 176.703 174.700 -0.067 0.000 1.025 344 T CA 0.045 62.112 62.100 -0.055 0.000 1.149 344 T CB -0.417 68.509 68.868 0.096 0.000 0.866 344 T HN 0.011 nan 8.240 nan 0.000 0.437 345 L N -0.997 120.218 121.223 -0.014 0.000 2.141 345 L HA 0.095 4.444 4.340 0.016 0.000 0.209 345 L C 2.528 179.384 176.870 -0.023 0.000 1.094 345 L CA 1.493 56.337 54.840 0.006 0.000 0.763 345 L CB -0.447 41.654 42.059 0.071 0.000 0.908 345 L HN 0.281 nan 8.230 nan 0.000 0.437 346 Y N 0.021 120.209 120.300 -0.185 0.000 2.439 346 Y HA -0.034 4.526 4.550 0.017 0.000 0.281 346 Y C 2.587 178.328 175.900 -0.265 0.000 1.145 346 Y CA 0.963 58.936 58.100 -0.212 0.000 1.252 346 Y CB -0.019 38.283 38.460 -0.264 0.000 1.271 346 Y HN 0.014 nan 8.280 nan 0.000 0.516 347 E N 0.399 120.377 120.200 -0.371 0.000 2.023 347 E HA -0.216 4.143 4.350 0.016 0.000 0.196 347 E C 2.063 178.089 176.600 -0.956 0.000 1.003 347 E CA 2.187 58.209 56.400 -0.629 0.000 0.809 347 E CB -0.369 29.053 29.700 -0.464 0.000 0.755 347 E HN 0.544 nan 8.360 nan 0.000 0.449 348 L N 0.560 121.370 121.223 -0.688 0.000 2.023 348 L HA -0.155 4.195 4.340 0.016 0.000 0.205 348 L C 2.320 179.005 176.870 -0.308 0.000 1.073 348 L CA 1.143 55.653 54.840 -0.549 0.000 0.745 348 L CB -0.411 41.495 42.059 -0.256 0.000 0.900 348 L HN 0.151 nan 8.230 nan 0.000 0.435 349 D N -0.048 120.208 120.400 -0.241 0.000 2.117 349 D HA -0.083 4.567 4.640 0.016 0.000 0.198 349 D C 2.153 178.344 176.300 -0.182 0.000 0.982 349 D CA 1.353 55.257 54.000 -0.159 0.000 0.828 349 D CB 0.234 40.970 40.800 -0.107 0.000 0.967 349 D HN 0.320 nan 8.370 nan 0.000 0.464 350 I N -0.200 120.187 120.570 -0.306 0.000 3.196 350 I HA -0.016 4.163 4.170 0.016 0.000 0.248 350 I C 2.328 178.227 176.117 -0.363 0.000 1.105 350 I CA -0.019 61.089 61.300 -0.321 0.000 1.482 350 I CB -0.077 37.703 38.000 -0.366 0.000 1.400 350 I HN -0.154 nan 8.210 nan 0.000 0.464 351 E N 1.055 120.870 120.200 -0.642 0.000 2.049 351 E HA -0.269 4.091 4.350 0.016 0.000 0.198 351 E C 2.314 178.894 176.600 -0.033 0.000 1.007 351 E CA 2.013 58.174 56.400 -0.399 0.000 0.809 351 E CB -0.085 29.324 29.700 -0.486 0.000 0.749 351 E HN 0.358 nan 8.360 nan 0.000 0.450 352 Y N 0.799 120.969 120.300 -0.215 0.000 2.224 352 Y HA -0.100 4.459 4.550 0.015 0.000 0.289 352 Y C 2.746 178.580 175.900 -0.111 0.000 1.146 352 Y CA 1.067 59.085 58.100 -0.137 0.000 1.182 352 Y CB -0.830 37.561 38.460 -0.116 0.000 0.983 352 Y HN 0.066 nan 8.280 nan 0.000 0.524 353 S N -0.235 115.489 115.700 0.040 0.000 2.382 353 S HA -0.199 4.281 4.470 0.016 0.000 0.228 353 S C 1.895 176.485 174.600 -0.017 0.000 1.027 353 S CA 1.291 59.488 58.200 -0.005 0.000 0.991 353 S CB -0.244 62.933 63.200 -0.040 0.000 0.823 353 S HN 0.568 nan 8.310 nan 0.000 0.469 354 Q N 0.165 119.948 119.800 -0.030 0.000 2.212 354 Q HA 0.065 4.415 4.340 0.016 0.000 0.199 354 Q C 2.191 178.180 176.000 -0.017 0.000 0.950 354 Q CA 0.812 56.599 55.803 -0.027 0.000 0.863 354 Q CB -0.161 28.556 28.738 -0.035 0.000 0.944 354 Q HN 0.346 nan 8.270 nan 0.000 0.465 355 V N 1.131 121.039 119.914 -0.010 0.000 2.515 355 V HA -0.200 3.930 4.120 0.016 0.000 0.250 355 V C 1.869 177.943 176.094 -0.034 0.000 1.058 355 V CA 1.393 63.681 62.300 -0.020 0.000 1.064 355 V CB -0.403 31.408 31.823 -0.021 0.000 0.675 355 V HN 0.229 nan 8.190 nan 0.000 0.461 356 L N -1.222 119.982 121.223 -0.033 0.000 2.338 356 L HA 0.416 4.766 4.340 0.016 0.000 0.202 356 L C 2.192 179.047 176.870 -0.026 0.000 1.208 356 L CA 0.708 55.525 54.840 -0.038 0.000 2.369 356 L CB -0.943 41.093 42.059 -0.038 0.000 2.113 356 L HN 0.252 nan 8.230 nan 0.000 1.047 357 A N -0.373 122.435 122.820 -0.020 0.000 3.941 357 A HA -0.348 3.981 4.320 0.016 0.000 0.355 357 A C 0.893 178.467 177.584 -0.016 0.000 1.675 357 A CA 2.095 54.122 52.037 -0.017 0.000 0.874 357 A CB -1.920 17.070 19.000 -0.017 0.000 1.486 357 A HN 0.505 nan 8.150 nan 0.000 0.583 358 K N 0.736 121.126 120.400 -0.016 0.000 2.505 358 K HA 0.132 4.462 4.320 0.016 0.000 0.272 358 K C 1.189 177.779 176.600 -0.015 0.000 0.963 358 K CA 0.724 57.002 56.287 -0.015 0.000 0.932 358 K CB -0.027 32.464 32.500 -0.015 0.000 0.924 358 K HN 0.687 nan 8.250 nan 0.000 0.520 359 E N -0.644 119.548 120.200 -0.013 0.000 3.567 359 E HA -0.375 3.984 4.350 0.016 0.000 0.471 359 E C 0.092 176.684 176.600 -0.013 0.000 1.627 359 E CA 2.098 58.491 56.400 -0.012 0.000 1.218 359 E CB -1.020 28.671 29.700 -0.014 0.000 1.214 359 E HN 0.672 nan 8.360 nan 0.000 0.385 360 C N 3.089 122.380 119.300 -0.015 0.000 2.833 360 C HA 0.263 4.733 4.460 0.016 0.000 0.394 360 C C 0.956 175.938 174.990 -0.014 0.000 1.136 360 C CA 0.071 59.080 59.018 -0.015 0.000 1.250 360 C CB -1.984 25.744 27.740 -0.020 0.000 1.848 360 C HN 0.421 nan 8.230 nan 0.000 0.572 361 G N 2.541 111.336 108.800 -0.010 0.000 2.355 361 G HA2 0.448 4.417 3.960 0.016 0.000 0.276 361 G HA3 0.448 4.417 3.960 0.016 0.000 0.276 361 G C 0.115 175.013 174.900 -0.003 0.000 1.198 361 G CA -0.169 44.926 45.100 -0.007 0.000 0.876 361 G HN 0.856 nan 8.290 nan 0.000 0.478 362 V N 1.055 120.969 119.914 -0.001 0.000 2.775 362 V HA 0.387 4.517 4.120 0.016 0.000 0.299 362 V C 0.777 176.880 176.094 0.015 0.000 1.062 362 V CA -0.349 61.957 62.300 0.010 0.000 1.063 362 V CB 1.731 33.562 31.823 0.013 0.000 0.994 362 V HN 0.685 nan 8.190 nan 0.000 0.483 363 E N 2.947 123.165 120.200 0.030 0.000 2.030 363 E HA 0.084 4.443 4.350 0.016 0.000 0.189 363 E C -0.074 176.550 176.600 0.040 0.000 0.974 363 E CA 1.206 57.627 56.400 0.035 0.000 0.807 363 E CB 0.066 29.795 29.700 0.049 0.000 0.771 363 E HN 0.935 nan 8.360 nan 0.000 0.451 364 N N -0.393 118.356 118.700 0.081 0.000 2.478 364 N HA 0.351 5.101 4.740 0.016 0.000 0.291 364 N C -1.244 174.349 175.510 0.137 0.000 1.090 364 N CA -0.184 52.906 53.050 0.067 0.000 0.911 364 N CB 2.590 41.135 38.487 0.096 0.000 1.546 364 N HN -0.037 nan 8.380 nan 0.000 0.500 365 I N 1.866 122.454 120.570 0.030 0.000 2.468 365 I HA 0.512 4.691 4.170 0.016 0.000 0.285 365 I C -1.106 174.999 176.117 -0.020 0.000 1.039 365 I CA -0.465 60.878 61.300 0.071 0.000 1.074 365 I CB 0.613 38.642 38.000 0.050 0.000 1.228 365 I HN 0.417 nan 8.210 nan 0.000 0.436 366 R N 5.754 126.264 120.500 0.016 0.000 2.892 366 R HA 0.631 4.980 4.340 0.016 0.000 0.265 366 R C -0.996 175.326 176.300 0.036 0.000 1.025 366 R CA -1.069 54.993 56.100 -0.064 0.000 0.982 366 R CB 2.312 32.455 30.300 -0.262 0.000 1.185 366 R HN 0.511 nan 8.270 nan 0.000 0.484 367 R N 0.671 121.176 120.500 0.008 0.000 2.534 367 R HA 0.505 4.855 4.340 0.016 0.000 0.301 367 R C -0.949 175.372 176.300 0.036 0.000 0.961 367 R CA -0.422 55.690 56.100 0.020 0.000 0.871 367 R CB 1.801 32.102 30.300 0.001 0.000 1.170 367 R HN 0.794 nan 8.270 nan 0.000 0.446 368 A N 3.195 126.045 122.820 0.049 0.000 2.498 368 A HA 0.046 4.376 4.320 0.016 0.000 0.239 368 A C 0.004 177.638 177.584 0.083 0.000 1.068 368 A CA -0.110 51.974 52.037 0.078 0.000 0.766 368 A CB 0.253 19.310 19.000 0.095 0.000 1.003 368 A HN 0.885 nan 8.150 nan 0.000 0.497 369 E N 1.904 122.142 120.200 0.063 0.000 2.413 369 E HA 0.200 4.559 4.350 0.016 0.000 0.263 369 E C -0.095 176.617 176.600 0.187 0.000 1.015 369 E CA -0.159 56.266 56.400 0.042 0.000 0.916 369 E CB 0.429 30.052 29.700 -0.128 0.000 0.947 369 E HN 0.652 nan 8.360 nan 0.000 0.440 370 S N 3.587 119.317 115.700 0.051 0.000 2.584 370 S HA 0.051 4.530 4.470 0.016 0.000 0.270 370 S C 1.511 176.036 174.600 -0.125 0.000 1.346 370 S CA -0.602 57.581 58.200 -0.029 0.000 1.018 370 S CB 0.605 63.736 63.200 -0.116 0.000 0.899 370 S HN 0.524 nan 8.310 nan 0.000 0.542 371 L N 1.413 122.410 121.223 -0.378 0.000 2.046 371 L HA -0.205 4.144 4.340 0.016 0.000 0.208 371 L C 1.439 178.044 176.870 -0.441 0.000 1.077 371 L CA 0.788 55.278 54.840 -0.584 0.000 0.747 371 L CB -0.985 40.399 42.059 -1.125 0.000 0.896 371 L HN 0.635 nan 8.230 nan 0.000 0.432 372 N N 0.093 118.421 118.700 -0.621 0.000 1.238 372 N HA -0.283 4.466 4.740 0.016 0.000 0.139 372 N C 1.155 176.477 175.510 -0.313 0.000 0.512 372 N CA 2.221 54.716 53.050 -0.924 0.000 1.011 372 N CB -1.512 35.839 38.487 -1.894 0.000 1.386 372 N HN 0.394 nan 8.380 nan 0.000 0.471 373 G N 0.879 109.552 108.800 -0.211 0.000 3.233 373 G HA2 0.045 4.015 3.960 0.016 0.000 0.227 373 G HA3 0.045 4.015 3.960 0.016 0.000 0.227 373 G C 0.321 175.292 174.900 0.118 0.000 1.175 373 G CA 0.066 45.274 45.100 0.181 0.000 0.781 373 G HN 0.631 nan 8.290 nan 0.000 0.542 374 N N 1.462 120.207 118.700 0.073 0.000 2.414 374 N HA 0.049 4.798 4.740 0.016 0.000 0.268 374 N C -0.699 174.870 175.510 0.099 0.000 1.286 374 N CA -1.083 52.026 53.050 0.097 0.000 0.896 374 N CB 1.568 40.107 38.487 0.088 0.000 1.093 374 N HN -0.042 nan 8.380 nan 0.000 0.480 375 P HA -0.186 nan 4.420 nan 0.000 0.219 375 P C 1.293 178.605 177.300 0.020 0.000 1.146 375 P CA 0.678 63.800 63.100 0.037 0.000 0.808 375 P CB 0.202 31.920 31.700 0.030 0.000 0.779 376 L N -1.189 120.058 121.223 0.039 0.000 2.141 376 L HA 0.008 4.357 4.340 0.016 0.000 0.209 376 L C 2.439 179.331 176.870 0.036 0.000 1.094 376 L CA 1.320 56.174 54.840 0.024 0.000 0.763 376 L CB -1.348 40.727 42.059 0.027 0.000 0.908 376 L HN -0.178 nan 8.230 nan 0.000 0.437 377 F N -1.209 118.668 119.950 -0.121 0.000 2.186 377 F HA -0.198 4.339 4.527 0.016 0.000 0.299 377 F C 2.669 178.384 175.800 -0.141 0.000 1.090 377 F CA 1.227 59.133 58.000 -0.157 0.000 1.307 377 F CB -0.054 38.828 39.000 -0.196 0.000 1.019 377 F HN 0.163 nan 8.300 nan 0.000 0.489 378 S N 0.308 115.873 115.700 -0.226 0.000 2.382 378 S HA -0.263 4.216 4.470 0.016 0.000 0.228 378 S C 2.138 176.573 174.600 -0.274 0.000 1.027 378 S CA 1.674 59.688 58.200 -0.310 0.000 0.991 378 S CB -0.475 62.634 63.200 -0.152 0.000 0.823 378 S HN 0.514 nan 8.310 nan 0.000 0.469 379 K N 0.327 120.623 120.400 -0.174 0.000 2.148 379 K HA 0.041 4.371 4.320 0.016 0.000 0.204 379 K C 2.147 178.643 176.600 -0.172 0.000 1.050 379 K CA 1.016 57.223 56.287 -0.133 0.000 0.942 379 K CB -0.439 32.023 32.500 -0.064 0.000 0.724 379 K HN 0.402 nan 8.250 nan 0.000 0.446 380 A N 1.371 124.057 122.820 -0.224 0.000 1.877 380 A HA -0.115 4.214 4.320 0.016 0.000 0.216 380 A C 2.075 179.342 177.584 -0.528 0.000 1.186 380 A CA 1.196 53.045 52.037 -0.313 0.000 0.620 380 A CB -0.602 18.283 19.000 -0.192 0.000 0.822 380 A HN 0.291 nan 8.150 nan 0.000 0.443 381 L N -0.763 120.118 121.223 -0.570 0.000 2.012 381 L HA -0.221 4.128 4.340 0.016 0.000 0.210 381 L C 3.107 179.793 176.870 -0.306 0.000 1.073 381 L CA 1.232 55.798 54.840 -0.457 0.000 0.748 381 L CB -0.631 41.131 42.059 -0.496 0.000 0.891 381 L HN 0.445 nan 8.230 nan 0.000 0.431 382 A N -0.162 122.498 122.820 -0.267 0.000 1.930 382 A HA -0.278 4.051 4.320 0.016 0.000 0.217 382 A C 1.950 179.441 177.584 -0.154 0.000 1.175 382 A CA 2.054 53.967 52.037 -0.206 0.000 0.627 382 A CB -0.634 18.257 19.000 -0.182 0.000 0.815 382 A HN 0.460 nan 8.150 nan 0.000 0.443 383 D N -0.335 119.989 120.400 -0.127 0.000 2.117 383 D HA -0.120 4.529 4.640 0.016 0.000 0.197 383 D C 1.832 178.115 176.300 -0.027 0.000 0.987 383 D CA 1.183 55.193 54.000 0.017 0.000 0.829 383 D CB -0.169 40.715 40.800 0.140 0.000 0.961 383 D HN 0.404 nan 8.370 nan 0.000 0.460 384 L N -0.393 120.672 121.223 -0.263 0.000 2.017 384 L HA -0.166 4.183 4.340 0.016 0.000 0.208 384 L C 2.548 179.199 176.870 -0.364 0.000 1.073 384 L CA 0.753 55.374 54.840 -0.365 0.000 0.745 384 L CB -0.328 41.295 42.059 -0.727 0.000 0.894 384 L HN 0.066 nan 8.230 nan 0.000 0.432 385 V N -0.985 118.664 119.914 -0.442 0.000 2.358 385 V HA -0.348 3.782 4.120 0.016 0.000 0.246 385 V C 2.406 178.457 176.094 -0.072 0.000 1.047 385 V CA 1.996 64.094 62.300 -0.335 0.000 1.035 385 V CB -0.831 30.798 31.823 -0.324 0.000 0.658 385 V HN 0.556 nan 8.190 nan 0.000 0.452 386 H N 0.030 119.007 119.070 -0.155 0.000 2.319 386 H HA -0.161 4.405 4.556 0.016 0.000 0.299 386 H C 2.481 177.783 175.328 -0.042 0.000 1.092 386 H CA 1.738 57.734 56.048 -0.088 0.000 1.302 386 H CB 0.237 29.951 29.762 -0.080 0.000 1.373 386 H HN 0.427 nan 8.280 nan 0.000 0.497 387 S N -0.623 115.010 115.700 -0.112 0.000 2.382 387 S HA -0.188 4.292 4.470 0.016 0.000 0.228 387 S C 1.880 176.428 174.600 -0.086 0.000 1.027 387 S CA 1.373 59.487 58.200 -0.144 0.000 0.991 387 S CB -0.433 62.752 63.200 -0.025 0.000 0.823 387 S HN 0.611 nan 8.310 nan 0.000 0.469 388 H N 1.528 120.513 119.070 -0.141 0.000 2.321 388 H HA 0.049 4.615 4.556 0.016 0.000 0.300 388 H C 1.830 177.106 175.328 -0.088 0.000 1.087 388 H CA 1.743 57.720 56.048 -0.118 0.000 1.319 388 H CB -0.397 29.261 29.762 -0.173 0.000 1.379 388 H HN 0.341 nan 8.280 nan 0.000 0.501 389 I N 0.309 120.816 120.570 -0.105 0.000 2.179 389 I HA -0.301 3.878 4.170 0.016 0.000 0.242 389 I C 2.403 178.435 176.117 -0.142 0.000 1.088 389 I CA 1.609 62.839 61.300 -0.117 0.000 1.357 389 I CB -0.376 37.638 38.000 0.024 0.000 1.051 389 I HN 0.444 nan 8.210 nan 0.000 0.409 390 Q N 0.313 120.013 119.800 -0.166 0.000 2.124 390 Q HA -0.174 4.176 4.340 0.016 0.000 0.202 390 Q C 2.263 178.182 176.000 -0.135 0.000 0.977 390 Q CA 1.939 57.644 55.803 -0.163 0.000 0.850 390 Q CB -0.229 28.359 28.738 -0.250 0.000 0.901 390 Q HN 0.592 nan 8.270 nan 0.000 0.429 391 S N 0.069 115.680 115.700 -0.148 0.000 2.527 391 S HA -0.031 4.449 4.470 0.016 0.000 0.222 391 S C 0.688 175.211 174.600 -0.128 0.000 0.985 391 S CA 0.205 58.334 58.200 -0.118 0.000 0.921 391 S CB 0.063 63.207 63.200 -0.093 0.000 0.772 391 S HN 0.316 nan 8.310 nan 0.000 0.529 392 N N 1.722 120.316 118.700 -0.177 0.000 2.753 392 N HA -0.163 4.587 4.740 0.016 0.000 0.251 392 N C -0.432 174.981 175.510 -0.161 0.000 1.097 392 N CA 1.445 54.399 53.050 -0.161 0.000 0.786 392 N CB -1.698 36.735 38.487 -0.091 0.000 1.137 392 N HN 0.983 nan 8.380 nan 0.000 0.566 393 E N 0.423 120.495 120.200 -0.213 0.000 2.392 393 E HA 0.144 4.504 4.350 0.016 0.000 0.264 393 E C 1.085 177.655 176.600 -0.051 0.000 1.024 393 E CA -0.186 56.153 56.400 -0.102 0.000 0.903 393 E CB 0.682 30.367 29.700 -0.025 0.000 0.963 393 E HN 0.274 nan 8.360 nan 0.000 0.432 394 L N 1.457 122.725 121.223 0.076 0.000 2.416 394 L HA 0.215 4.565 4.340 0.016 0.000 0.216 394 L C 0.789 177.810 176.870 0.252 0.000 1.098 394 L CA 0.047 54.994 54.840 0.178 0.000 0.840 394 L CB 0.573 42.720 42.059 0.147 0.000 0.981 394 L HN 0.784 nan 8.230 nan 0.000 0.462 395 C N -1.929 117.481 119.300 0.185 0.000 3.167 395 C HA 0.327 4.797 4.460 0.016 0.000 0.348 395 C C -0.290 174.757 174.990 0.095 0.000 1.394 395 C CA -0.709 58.388 59.018 0.131 0.000 1.204 395 C CB 1.025 28.817 27.740 0.086 0.000 1.467 395 C HN 0.350 nan 8.230 nan 0.000 0.446 396 S N 1.992 117.728 115.700 0.061 0.000 2.603 396 S HA 0.314 4.793 4.470 0.016 0.000 0.268 396 S C 0.796 175.408 174.600 0.020 0.000 1.317 396 S CA 0.460 58.688 58.200 0.048 0.000 1.012 396 S CB 1.330 64.554 63.200 0.041 0.000 0.926 396 S HN 0.985 nan 8.310 nan 0.000 0.539 397 K N 0.657 121.068 120.400 0.019 0.000 2.148 397 K HA -0.051 4.278 4.320 0.016 0.000 0.204 397 K C 2.115 178.706 176.600 -0.016 0.000 1.050 397 K CA 1.458 57.750 56.287 0.007 0.000 0.942 397 K CB -0.383 32.124 32.500 0.011 0.000 0.724 397 K HN 0.617 nan 8.250 nan 0.000 0.446 398 Q N 0.037 119.818 119.800 -0.032 0.000 2.170 398 Q HA -0.132 4.218 4.340 0.016 0.000 0.203 398 Q C 1.945 177.862 176.000 -0.138 0.000 0.976 398 Q CA 1.046 56.803 55.803 -0.077 0.000 0.858 398 Q CB -0.283 28.401 28.738 -0.089 0.000 0.907 398 Q HN 0.304 nan 8.270 nan 0.000 0.433 399 L N 1.059 122.197 121.223 -0.142 0.000 2.275 399 L HA -0.098 4.252 4.340 0.016 0.000 0.215 399 L C 2.124 178.954 176.870 -0.067 0.000 1.119 399 L CA 1.783 56.524 54.840 -0.165 0.000 0.790 399 L CB -0.532 41.461 42.059 -0.110 0.000 0.919 399 L HN 0.274 nan 8.230 nan 0.000 0.443 400 T N -2.939 111.596 114.554 -0.032 0.000 3.163 400 T HA -0.007 4.352 4.350 0.016 0.000 0.260 400 T C 0.475 175.168 174.700 -0.012 0.000 1.156 400 T CA 0.132 62.230 62.100 -0.005 0.000 1.072 400 T CB -0.346 68.526 68.868 0.007 0.000 0.937 400 T HN 0.081 nan 8.240 nan 0.000 0.528 401 L N 1.674 122.878 121.223 -0.032 0.000 2.342 401 L HA 0.625 4.975 4.340 0.016 0.000 0.276 401 L C -0.526 176.327 176.870 -0.028 0.000 0.997 401 L CA -0.626 54.200 54.840 -0.023 0.000 0.838 401 L CB 1.805 43.852 42.059 -0.021 0.000 1.224 401 L HN 0.012 nan 8.230 nan 0.000 0.416 402 S N 2.508 118.203 115.700 -0.008 0.000 2.632 402 S HA 0.344 4.823 4.470 0.016 0.000 0.267 402 S C -0.058 174.548 174.600 0.011 0.000 1.276 402 S CA -0.592 57.611 58.200 0.006 0.000 0.998 402 S CB 0.602 63.811 63.200 0.015 0.000 0.953 402 S HN 0.802 nan 8.310 nan 0.000 0.547 403 C N 3.142 122.458 119.300 0.025 0.000 2.611 403 C HA 0.089 4.559 4.460 0.016 0.000 0.416 403 C C -0.726 174.272 174.990 0.013 0.000 1.366 403 C CA -0.802 58.229 59.018 0.023 0.000 1.761 403 C CB -0.701 27.056 27.740 0.029 0.000 2.619 403 C HN 0.713 nan 8.230 nan 0.000 0.606 404 P HA -0.085 nan 4.420 nan 0.000 0.217 404 P C 0.622 177.924 177.300 0.004 0.000 1.148 404 P CA 1.431 64.534 63.100 0.005 0.000 0.828 404 P CB 0.073 31.776 31.700 0.005 0.000 0.783 405 L N -2.212 119.013 121.223 0.002 0.000 3.110 405 L HA 0.218 4.567 4.340 0.016 0.000 0.266 405 L C 0.503 177.373 176.870 -0.001 0.000 1.257 405 L CA -0.702 54.137 54.840 -0.001 0.000 1.038 405 L CB -0.053 42.002 42.059 -0.006 0.000 1.395 405 L HN -0.034 nan 8.230 nan 0.000 0.566 406 C N 1.187 120.490 119.300 0.004 0.000 2.642 406 C HA 0.205 4.675 4.460 0.016 0.000 0.420 406 C C 1.799 176.792 174.990 0.004 0.000 1.349 406 C CA 0.026 59.048 59.018 0.006 0.000 1.821 406 C CB 0.392 28.141 27.740 0.015 0.000 2.637 406 C HN 0.446 nan 8.230 nan 0.000 0.605 407 V N 3.291 123.206 119.914 0.002 0.000 3.253 407 V HA 0.342 4.472 4.120 0.016 0.000 0.320 407 V C 0.426 176.523 176.094 0.006 0.000 1.442 407 V CA 0.073 62.374 62.300 0.003 0.000 1.097 407 V CB -0.880 30.942 31.823 -0.001 0.000 1.008 407 V HN 0.856 nan 8.190 nan 0.000 0.463 408 N N 2.285 120.991 118.700 0.009 0.000 2.439 408 N HA 0.438 5.188 4.740 0.016 0.000 0.249 408 N C -1.776 173.744 175.510 0.016 0.000 1.003 408 N CA -1.867 51.191 53.050 0.014 0.000 0.942 408 N CB 2.076 40.574 38.487 0.017 0.000 1.115 408 N HN 0.076 nan 8.380 nan 0.000 0.505 409 P HA -0.142 nan 4.420 nan 0.000 0.219 409 P C 1.408 178.711 177.300 0.006 0.000 1.146 409 P CA 0.531 63.640 63.100 0.015 0.000 0.808 409 P CB 0.521 32.236 31.700 0.025 0.000 0.779 410 V N -0.953 118.974 119.914 0.022 0.000 2.626 410 V HA -0.242 3.887 4.120 0.016 0.000 0.252 410 V C 2.018 178.085 176.094 -0.045 0.000 1.067 410 V CA 1.791 64.097 62.300 0.011 0.000 1.081 410 V CB -1.085 30.788 31.823 0.084 0.000 0.686 410 V HN 0.206 nan 8.190 nan 0.000 0.468 411 C N -0.236 119.062 119.300 -0.004 0.000 2.413 411 C HA -0.167 4.303 4.460 0.016 0.000 0.276 411 C C 2.770 177.751 174.990 -0.015 0.000 1.236 411 C CA 1.656 60.682 59.018 0.013 0.000 1.735 411 C CB -1.373 26.389 27.740 0.036 0.000 2.031 411 C HN 0.613 nan 8.230 nan 0.000 0.474 412 R N 0.733 121.213 120.500 -0.032 0.000 2.092 412 R HA -0.104 4.246 4.340 0.016 0.000 0.231 412 R C 2.133 178.376 176.300 -0.096 0.000 1.119 412 R CA 1.204 57.281 56.100 -0.038 0.000 0.970 412 R CB -0.171 30.114 30.300 -0.025 0.000 0.864 412 R HN 0.528 nan 8.270 nan 0.000 0.440 413 E N -0.257 119.821 120.200 -0.204 0.000 2.106 413 E HA -0.117 4.242 4.350 0.016 0.000 0.192 413 E C 1.883 178.125 176.600 -0.597 0.000 0.984 413 E CA 1.574 57.710 56.400 -0.440 0.000 0.806 413 E CB -0.251 29.047 29.700 -0.670 0.000 0.750 413 E HN 0.343 nan 8.360 nan 0.000 0.458 414 T N 1.504 115.788 114.554 -0.450 0.000 2.777 414 T HA -0.128 4.232 4.350 0.016 0.000 0.266 414 T C 1.887 176.697 174.700 0.183 0.000 1.040 414 T CA 1.420 63.437 62.100 -0.139 0.000 1.141 414 T CB -0.013 68.885 68.868 0.050 0.000 0.868 414 T HN 0.160 nan 8.240 nan 0.000 0.444 415 K N 0.942 121.411 120.400 0.115 0.000 2.032 415 K HA -0.115 4.215 4.320 0.016 0.000 0.209 415 K C 2.643 179.342 176.600 0.164 0.000 1.048 415 K CA 1.665 58.052 56.287 0.166 0.000 0.927 415 K CB -0.385 32.160 32.500 0.074 0.000 0.712 415 K HN 0.213 nan 8.250 nan 0.000 0.441 416 S N -0.120 115.621 115.700 0.068 0.000 2.399 416 S HA -0.160 4.319 4.470 0.016 0.000 0.231 416 S C 1.693 176.327 174.600 0.058 0.000 1.022 416 S CA 1.015 59.243 58.200 0.047 0.000 0.983 416 S CB -0.497 62.706 63.200 0.004 0.000 0.803 416 S HN 0.467 nan 8.310 nan 0.000 0.480 417 F N 1.098 120.991 119.950 -0.095 0.000 2.095 417 F HA -0.064 4.473 4.527 0.017 0.000 0.298 417 F C 1.507 177.161 175.800 -0.244 0.000 1.104 417 F CA 1.741 59.633 58.000 -0.181 0.000 1.232 417 F CB -0.490 38.361 39.000 -0.248 0.000 0.987 417 F HN 0.297 nan 8.300 nan 0.000 0.475 418 F N 0.146 120.158 119.950 0.103 0.000 2.219 418 F HA -0.079 4.457 4.527 0.016 0.000 0.294 418 F C 2.770 178.570 175.800 0.000 0.000 1.086 418 F CA 1.486 59.509 58.000 0.038 0.000 1.330 418 F CB -1.175 37.927 39.000 0.171 0.000 1.047 418 F HN 0.013 nan 8.300 nan 0.000 0.495 419 T N -3.542 111.121 114.554 0.182 0.000 2.962 419 T HA -0.097 4.262 4.350 0.016 0.000 0.270 419 T C 1.708 176.425 174.700 0.028 0.000 1.088 419 T CA 1.448 63.608 62.100 0.099 0.000 1.127 419 T CB -0.501 68.413 68.868 0.077 0.000 0.883 419 T HN 0.093 nan 8.240 nan 0.000 0.493 420 S N 0.817 116.502 115.700 -0.025 0.000 2.575 420 S HA 0.169 4.649 4.470 0.016 0.000 0.215 420 S C 0.681 175.216 174.600 -0.107 0.000 0.966 420 S CA -0.357 57.806 58.200 -0.061 0.000 0.911 420 S CB -0.100 63.060 63.200 -0.066 0.000 0.780 420 S HN 0.485 nan 8.310 nan 0.000 0.514 421 Q N 2.165 121.880 119.800 -0.143 0.000 2.333 421 Q HA 0.007 4.356 4.340 0.016 0.000 0.299 421 Q C 0.296 176.252 176.000 -0.074 0.000 1.067 421 Q CA 0.408 56.118 55.803 -0.155 0.000 0.943 421 Q CB 0.225 28.899 28.738 -0.107 0.000 1.233 421 Q HN 0.509 nan 8.270 nan 0.000 0.401 422 Q N 2.130 121.886 119.800 -0.074 0.000 2.352 422 Q HA 0.128 4.478 4.340 0.016 0.000 0.260 422 Q C -0.541 175.442 176.000 -0.028 0.000 0.976 422 Q CA -0.459 55.316 55.803 -0.046 0.000 0.881 422 Q CB 0.576 29.287 28.738 -0.046 0.000 1.235 422 Q HN 0.372 nan 8.270 nan 0.000 0.419 423 L N 0.000 121.209 121.223 -0.023 0.000 2.949 423 L HA 0.000 4.350 4.340 0.016 0.000 0.249 423 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 423 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 423 L HN 0.000 nan 8.230 nan 0.000 0.502