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 1gkk_1_B DATA FIRST_RESID 803 DATA SEQUENCE SFKYESAVQY RPAPDSYLNP CPQAGRIVKE TYTGINGTKS LNVYLPYGYD DATA SEQUENCE PNKKYNIFYL XHGGGENENT IFSNDVKLQN ILDHAIXNGE LEPLIVVTPT DATA SEQUENCE FNGGNCTAQN FYQEFRQNVI PFVESKYSTY AESTTPQGIA ASRXHRGFGG DATA SEQUENCE FXXGGLTTWY VXVNCLDYVA YFXPLSGDYW YGNSPQDKAN SIAEAINRSG DATA SEQUENCE LSKREYFVFA ATGSEDIAYA NXNPQIEAXK ALPHFDYTSD FSKGNFYFLV DATA SEQUENCE APGATHWWGY VRHYIYDALP YFFHELEHHH HHH 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 803 S HA 0.000 nan 4.470 nan 0.000 0.327 803 S C 0.000 174.591 174.600 -0.015 0.000 1.055 803 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 803 S CB 0.000 63.161 63.200 -0.064 0.000 0.593 804 F N 2.611 122.480 119.950 -0.135 0.000 2.529 804 F HA 0.605 5.132 4.527 -0.001 0.000 0.365 804 F C 0.056 175.728 175.800 -0.214 0.000 1.102 804 F CA 0.560 58.418 58.000 -0.237 0.000 1.271 804 F CB 0.469 39.212 39.000 -0.427 0.000 1.120 804 F HN 0.559 nan 8.300 nan 0.000 0.579 805 K N 6.435 125.997 120.400 -1.396 0.000 2.507 805 K HA 0.175 4.495 4.320 -0.001 0.000 0.251 805 K C -1.388 174.413 176.600 -1.331 0.000 0.943 805 K CA -0.760 54.892 56.287 -1.058 0.000 0.794 805 K CB 1.515 33.742 32.500 -0.456 0.000 1.188 805 K HN 0.523 nan 8.250 nan 0.000 0.428 806 Y N 1.533 121.280 120.300 -0.923 0.000 2.712 806 Y HA -0.028 4.521 4.550 -0.001 0.000 0.333 806 Y C 0.956 176.701 175.900 -0.258 0.000 1.225 806 Y CA 0.729 58.502 58.100 -0.545 0.000 1.499 806 Y CB 0.395 38.751 38.460 -0.173 0.000 1.288 806 Y HN 0.406 nan 8.280 nan 0.000 0.575 807 E N 0.124 120.392 120.200 0.114 0.000 2.212 807 E HA 0.257 4.606 4.350 -0.001 0.000 0.270 807 E C 0.346 176.960 176.600 0.023 0.000 0.956 807 E CA -0.205 56.229 56.400 0.057 0.000 0.825 807 E CB 1.352 31.081 29.700 0.049 0.000 1.167 807 E HN 0.641 nan 8.360 nan 0.000 0.400 808 S N 0.556 116.233 115.700 -0.039 0.000 2.470 808 S HA 0.100 4.570 4.470 -0.001 0.000 0.225 808 S C 0.954 175.431 174.600 -0.206 0.000 1.006 808 S CA 0.210 58.352 58.200 -0.097 0.000 0.934 808 S CB 0.320 63.506 63.200 -0.023 0.000 0.778 808 S HN 0.446 nan 8.310 nan 0.000 0.517 809 A N 1.278 123.999 122.820 -0.164 0.000 3.370 809 A HA 0.628 4.947 4.320 -0.001 0.000 0.295 809 A C -0.209 177.325 177.584 -0.084 0.000 1.030 809 A CA -0.493 51.479 52.037 -0.109 0.000 0.883 809 A CB 0.350 19.411 19.000 0.102 0.000 1.191 809 A HN 0.364 nan 8.150 nan 0.000 0.507 810 V N 1.561 121.293 119.914 -0.305 0.000 2.694 810 V HA 0.128 4.248 4.120 -0.001 0.000 0.306 810 V C -0.162 175.972 176.094 0.067 0.000 1.054 810 V CA 0.652 62.886 62.300 -0.110 0.000 1.161 810 V CB 0.887 32.581 31.823 -0.214 0.000 0.916 810 V HN 0.748 nan 8.190 nan 0.000 0.490 811 Q N 4.365 124.211 119.800 0.077 0.000 2.248 811 Q HA 0.284 4.624 4.340 -0.001 0.000 0.263 811 Q C -0.744 175.335 176.000 0.132 0.000 1.007 811 Q CA -0.670 55.200 55.803 0.112 0.000 0.877 811 Q CB 1.708 30.494 28.738 0.079 0.000 1.315 811 Q HN 0.809 nan 8.270 nan 0.000 0.454 812 Y N 1.654 121.978 120.300 0.040 0.000 2.717 812 Y HA 0.059 4.609 4.550 -0.001 0.000 0.330 812 Y C -0.213 175.728 175.900 0.069 0.000 1.217 812 Y CA 0.722 58.860 58.100 0.064 0.000 1.506 812 Y CB 0.435 38.922 38.460 0.044 0.000 1.268 812 Y HN 0.506 nan 8.280 nan 0.000 0.561 813 R N 8.511 128.621 120.500 -0.651 0.000 2.508 813 R HA 0.385 4.725 4.340 -0.001 0.000 0.283 813 R C -3.220 172.717 176.300 -0.606 0.000 1.120 813 R CA -1.942 53.827 56.100 -0.551 0.000 0.958 813 R CB 1.770 31.956 30.300 -0.189 0.000 1.215 813 R HN 0.443 nan 8.270 nan 0.000 0.427 814 P HA 0.138 nan 4.420 nan 0.000 0.274 814 P C -0.570 176.481 177.300 -0.415 0.000 1.231 814 P CA -0.267 62.410 63.100 -0.705 0.000 0.790 814 P CB 1.045 32.188 31.700 -0.928 0.000 0.951 815 A N 3.784 126.356 122.820 -0.414 0.000 2.483 815 A HA 0.342 4.662 4.320 -0.001 0.000 0.238 815 A C -1.978 175.239 177.584 -0.612 0.000 1.070 815 A CA -0.946 50.572 52.037 -0.864 0.000 0.770 815 A CB -1.663 16.712 19.000 -1.041 0.000 1.008 815 A HN 0.425 nan 8.150 nan 0.000 0.497 816 P HA 0.017 nan 4.420 nan 0.000 0.267 816 P C 0.051 177.181 177.300 -0.283 0.000 1.201 816 P CA -0.040 62.784 63.100 -0.460 0.000 0.775 816 P CB 0.439 31.849 31.700 -0.482 0.000 0.854 817 D N 0.518 120.821 120.400 -0.162 0.000 2.182 817 D HA -0.148 4.492 4.640 -0.001 0.000 0.201 817 D C 1.781 178.049 176.300 -0.054 0.000 0.986 817 D CA 1.830 55.779 54.000 -0.085 0.000 0.847 817 D CB -0.507 40.257 40.800 -0.060 0.000 0.942 817 D HN 0.424 nan 8.370 nan 0.000 0.467 818 S N -0.359 115.306 115.700 -0.058 0.000 2.442 818 S HA -0.184 4.286 4.470 -0.001 0.000 0.236 818 S C 1.822 176.344 174.600 -0.129 0.000 1.007 818 S CA 0.435 58.594 58.200 -0.068 0.000 0.965 818 S CB -0.589 62.566 63.200 -0.074 0.000 0.773 818 S HN 0.195 nan 8.310 nan 0.000 0.504 819 Y N 1.723 121.807 120.300 -0.360 0.000 2.571 819 Y HA 0.292 4.842 4.550 -0.001 0.000 0.294 819 Y C 1.807 177.660 175.900 -0.078 0.000 1.141 819 Y CA -0.490 57.398 58.100 -0.354 0.000 1.308 819 Y CB -0.582 37.705 38.460 -0.288 0.000 1.002 819 Y HN 0.305 nan 8.280 nan 0.000 0.551 820 L N -0.570 120.686 121.223 0.056 0.000 2.492 820 L HA -0.014 4.325 4.340 -0.001 0.000 0.223 820 L C 0.253 177.148 176.870 0.041 0.000 1.132 820 L CA 0.196 55.052 54.840 0.027 0.000 0.850 820 L CB -0.259 41.797 42.059 -0.005 0.000 0.966 820 L HN 0.059 nan 8.230 nan 0.000 0.454 821 N N 0.068 118.811 118.700 0.071 0.000 2.489 821 N HA 0.302 5.041 4.740 -0.001 0.000 0.284 821 N C -2.437 173.164 175.510 0.151 0.000 1.158 821 N CA -1.781 51.318 53.050 0.081 0.000 0.965 821 N CB 0.468 38.988 38.487 0.055 0.000 1.195 821 N HN -0.255 nan 8.380 nan 0.000 0.506 822 P HA -0.024 nan 4.420 nan 0.000 0.264 822 P C -0.161 177.099 177.300 -0.067 0.000 1.183 822 P CA -0.055 63.030 63.100 -0.026 0.000 0.763 822 P CB 0.395 32.071 31.700 -0.040 0.000 0.807 823 C N 6.721 125.817 119.300 -0.340 0.000 2.365 823 C HA 0.447 4.906 4.460 -0.001 0.000 0.351 823 C C -0.863 173.937 174.990 -0.317 0.000 1.240 823 C CA -2.069 56.620 59.018 -0.548 0.000 2.062 823 C CB 0.401 27.451 27.740 -1.151 0.000 2.387 823 C HN 0.564 nan 8.230 nan 0.000 0.537 824 P HA -0.070 nan 4.420 nan 0.000 0.223 824 P C 0.095 177.200 177.300 -0.326 0.000 1.151 824 P CA 1.223 64.198 63.100 -0.208 0.000 0.787 824 P CB 0.042 31.652 31.700 -0.151 0.000 0.788 825 Q N 0.441 119.920 119.800 -0.535 0.000 3.150 825 Q HA 0.463 4.803 4.340 -0.001 0.000 0.297 825 Q C -0.209 175.431 176.000 -0.602 0.000 1.382 825 Q CA -0.519 54.631 55.803 -1.087 0.000 1.059 825 Q CB 0.292 28.267 28.738 -1.270 0.000 1.559 825 Q HN 0.113 nan 8.270 nan 0.000 0.548 826 A N 0.715 123.385 122.820 -0.249 0.000 2.301 826 A HA 0.632 4.952 4.320 -0.001 0.000 0.298 826 A C 0.590 178.151 177.584 -0.038 0.000 1.185 826 A CA -0.317 51.645 52.037 -0.126 0.000 0.830 826 A CB 0.712 19.639 19.000 -0.121 0.000 1.112 826 A HN 0.552 nan 8.150 nan 0.000 0.508 827 G N 0.999 109.704 108.800 -0.159 0.000 2.483 827 G HA2 0.410 4.370 3.960 -0.001 0.000 0.248 827 G HA3 0.410 4.370 3.960 -0.001 0.000 0.248 827 G C 0.259 174.884 174.900 -0.459 0.000 1.248 827 G CA -0.508 44.301 45.100 -0.485 0.000 0.838 827 G HN 0.923 nan 8.290 nan 0.000 0.566 828 R N 1.167 121.388 120.500 -0.465 0.000 2.390 828 R HA 0.380 4.719 4.340 -0.001 0.000 0.291 828 R C -0.375 175.672 176.300 -0.421 0.000 1.070 828 R CA -0.403 55.491 56.100 -0.343 0.000 1.014 828 R CB 0.398 30.539 30.300 -0.266 0.000 1.007 828 R HN 0.406 nan 8.270 nan 0.000 0.466 829 I N 5.020 125.411 120.570 -0.297 0.000 2.362 829 I HA 0.250 4.420 4.170 -0.001 0.000 0.289 829 I C -0.733 175.291 176.117 -0.154 0.000 0.994 829 I CA -0.982 60.158 61.300 -0.267 0.000 1.158 829 I CB 2.018 39.847 38.000 -0.286 0.000 1.315 829 I HN 0.306 nan 8.210 nan 0.000 0.451 830 V N 5.742 125.579 119.914 -0.128 0.000 2.417 830 V HA 0.325 4.445 4.120 -0.001 0.000 0.291 830 V C -0.004 176.116 176.094 0.043 0.000 1.024 830 V CA -0.901 61.378 62.300 -0.035 0.000 0.861 830 V CB 1.667 33.481 31.823 -0.014 0.000 0.985 830 V HN 0.575 nan 8.190 nan 0.000 0.436 831 K N 4.692 125.134 120.400 0.071 0.000 2.312 831 K HA 0.379 4.698 4.320 -0.001 0.000 0.287 831 K C -0.265 176.432 176.600 0.162 0.000 1.062 831 K CA 0.263 56.617 56.287 0.110 0.000 0.934 831 K CB 0.576 33.123 32.500 0.079 0.000 1.027 831 K HN 0.671 nan 8.250 nan 0.000 0.478 832 E N 2.726 123.067 120.200 0.236 0.000 2.256 832 E HA 0.396 4.745 4.350 -0.001 0.000 0.267 832 E C -0.806 175.972 176.600 0.296 0.000 0.892 832 E CA -0.798 55.810 56.400 0.346 0.000 0.775 832 E CB 2.145 32.198 29.700 0.589 0.000 1.207 832 E HN 0.641 nan 8.360 nan 0.000 0.420 833 T N 2.032 116.727 114.554 0.235 0.000 2.861 833 T HA 0.573 4.923 4.350 -0.001 0.000 0.287 833 T C -1.079 173.571 174.700 -0.083 0.000 1.003 833 T CA -0.698 61.433 62.100 0.052 0.000 0.977 833 T CB 0.514 69.391 68.868 0.015 0.000 0.996 833 T HN 0.425 nan 8.240 nan 0.000 0.448 834 Y N -0.884 119.195 120.300 -0.369 0.000 2.615 834 Y HA 0.816 5.366 4.550 -0.001 0.000 0.341 834 Y C -0.803 174.945 175.900 -0.254 0.000 1.089 834 Y CA -1.221 56.541 58.100 -0.562 0.000 1.049 834 Y CB 0.901 38.595 38.460 -1.277 0.000 1.296 834 Y HN 0.408 nan 8.280 nan 0.000 0.470 835 T N 1.808 116.290 114.554 -0.121 0.000 2.792 835 T HA 0.733 5.083 4.350 -0.001 0.000 0.280 835 T C -0.016 174.720 174.700 0.059 0.000 0.990 835 T CA -0.111 61.929 62.100 -0.099 0.000 0.960 835 T CB 1.132 69.971 68.868 -0.048 0.000 0.939 835 T HN 1.141 nan 8.240 nan 0.000 0.439 836 G N 1.104 109.937 108.800 0.055 0.000 3.166 836 G HA2 0.531 4.490 3.960 -0.001 0.000 0.267 836 G HA3 0.531 4.490 3.960 -0.001 0.000 0.267 836 G C 0.972 175.906 174.900 0.057 0.000 1.256 836 G CA -0.846 44.327 45.100 0.122 0.000 0.859 836 G HN 0.788 nan 8.290 nan 0.000 0.590 837 I N -2.078 118.525 120.570 0.055 0.000 2.756 837 I HA 0.063 4.233 4.170 -0.001 0.000 0.262 837 I C 0.669 176.800 176.117 0.023 0.000 1.225 837 I CA 0.959 62.275 61.300 0.026 0.000 1.472 837 I CB -0.036 37.969 38.000 0.008 0.000 1.094 837 I HN 0.057 nan 8.210 nan 0.000 0.454 838 N N 1.731 120.454 118.700 0.038 0.000 2.273 838 N HA 0.285 5.024 4.740 -0.001 0.000 0.231 838 N C 0.740 176.254 175.510 0.006 0.000 1.134 838 N CA 0.858 53.931 53.050 0.038 0.000 0.856 838 N CB 0.976 39.512 38.487 0.083 0.000 1.068 838 N HN 0.646 nan 8.380 nan 0.000 0.510 839 G N 0.203 108.993 108.800 -0.017 0.000 2.632 839 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.224 839 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.224 839 G C -0.558 174.263 174.900 -0.131 0.000 1.341 839 G CA -0.666 44.403 45.100 -0.051 0.000 0.880 839 G HN 0.147 nan 8.290 nan 0.000 0.566 840 T N 2.012 116.480 114.554 -0.143 0.000 2.761 840 T HA 0.565 4.915 4.350 -0.001 0.000 0.296 840 T C 0.436 174.970 174.700 -0.277 0.000 0.934 840 T CA 0.432 62.393 62.100 -0.231 0.000 1.091 840 T CB 0.804 69.586 68.868 -0.143 0.000 0.896 840 T HN 0.648 nan 8.240 nan 0.000 0.515 841 K N 1.505 121.594 120.400 -0.517 0.000 2.495 841 K HA 0.722 5.041 4.320 -0.001 0.000 0.268 841 K C -0.728 175.618 176.600 -0.424 0.000 1.008 841 K CA -0.893 55.142 56.287 -0.420 0.000 0.882 841 K CB 2.251 34.530 32.500 -0.369 0.000 1.443 841 K HN 0.444 nan 8.250 nan 0.000 0.447 842 S N 0.255 115.894 115.700 -0.101 0.000 2.671 842 S HA 0.765 5.234 4.470 -0.001 0.000 0.299 842 S C -1.476 173.267 174.600 0.239 0.000 1.116 842 S CA -0.861 57.386 58.200 0.078 0.000 0.912 842 S CB 1.245 64.475 63.200 0.050 0.000 1.130 842 S HN 0.480 nan 8.310 nan 0.000 0.501 843 L N -0.633 120.759 121.223 0.282 0.000 2.720 843 L HA 0.730 5.070 4.340 -0.001 0.000 0.261 843 L C -1.322 175.679 176.870 0.217 0.000 1.046 843 L CA -0.818 54.180 54.840 0.263 0.000 0.886 843 L CB 1.035 43.305 42.059 0.352 0.000 1.493 843 L HN 0.392 nan 8.230 nan 0.000 0.407 844 N N -0.059 118.753 118.700 0.187 0.000 2.361 844 N HA 0.704 5.444 4.740 -0.001 0.000 0.302 844 N C -1.429 174.189 175.510 0.180 0.000 1.074 844 N CA -0.406 52.763 53.050 0.199 0.000 0.850 844 N CB 2.878 41.543 38.487 0.296 0.000 1.228 844 N HN 0.516 nan 8.380 nan 0.000 0.491 845 V N 2.829 122.776 119.914 0.054 0.000 2.378 845 V HA 0.188 4.307 4.120 -0.001 0.000 0.288 845 V C -0.738 175.248 176.094 -0.180 0.000 1.016 845 V CA -0.831 61.396 62.300 -0.122 0.000 0.840 845 V CB 0.734 32.292 31.823 -0.441 0.000 0.994 845 V HN 0.564 nan 8.190 nan 0.000 0.431 846 Y N 6.458 126.618 120.300 -0.234 0.000 2.350 846 Y HA 0.644 5.194 4.550 -0.001 0.000 0.340 846 Y C -0.511 175.151 175.900 -0.396 0.000 1.006 846 Y CA -0.497 57.385 58.100 -0.362 0.000 1.166 846 Y CB 0.806 39.060 38.460 -0.342 0.000 1.168 846 Y HN 0.535 nan 8.280 nan 0.000 0.502 847 L N 9.506 130.201 121.223 -0.880 0.000 2.309 847 L HA 0.518 4.857 4.340 -0.001 0.000 0.282 847 L C -2.113 174.188 176.870 -0.949 0.000 1.036 847 L CA -2.312 51.999 54.840 -0.882 0.000 0.806 847 L CB 1.645 43.131 42.059 -0.955 0.000 1.220 847 L HN 0.550 nan 8.230 nan 0.000 0.429 848 P HA -0.066 nan 4.420 nan 0.000 0.272 848 P C -1.002 176.181 177.300 -0.195 0.000 1.230 848 P CA -0.246 62.658 63.100 -0.326 0.000 0.788 848 P CB 0.529 32.176 31.700 -0.088 0.000 0.949 849 Y N 1.189 121.369 120.300 -0.200 0.000 2.610 849 Y HA 0.283 4.833 4.550 -0.001 0.000 0.332 849 Y C 1.661 177.527 175.900 -0.057 0.000 1.201 849 Y CA 1.938 59.958 58.100 -0.133 0.000 1.465 849 Y CB -0.294 38.104 38.460 -0.104 0.000 1.283 849 Y HN 0.844 nan 8.280 nan 0.000 0.563 850 G N 3.721 112.243 108.800 -0.464 0.000 2.159 850 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.256 850 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.256 850 G C -0.145 174.697 174.900 -0.097 0.000 0.977 850 G CA -0.023 44.901 45.100 -0.295 0.000 0.652 850 G HN 0.958 nan 8.290 nan 0.000 0.531 851 Y N 2.036 122.202 120.300 -0.223 0.000 2.881 851 Y HA 0.359 4.909 4.550 -0.001 0.000 0.335 851 Y C 0.096 175.953 175.900 -0.073 0.000 1.263 851 Y CA 0.469 58.434 58.100 -0.224 0.000 1.572 851 Y CB 0.615 38.868 38.460 -0.345 0.000 1.237 851 Y HN 0.182 nan 8.280 nan 0.000 0.568 852 D N 8.645 128.724 120.400 -0.535 0.000 2.505 852 D HA 0.299 4.938 4.640 -0.001 0.000 0.250 852 D C -2.278 173.672 176.300 -0.583 0.000 1.164 852 D CA -2.453 51.285 54.000 -0.436 0.000 0.870 852 D CB 2.030 42.728 40.800 -0.170 0.000 1.160 852 D HN 0.275 nan 8.370 nan 0.000 0.549 853 P HA -0.048 nan 4.420 nan 0.000 0.226 853 P C 0.675 177.859 177.300 -0.193 0.000 1.146 853 P CA 0.587 63.481 63.100 -0.343 0.000 0.773 853 P CB 0.360 31.962 31.700 -0.162 0.000 0.772 854 N N -0.654 117.933 118.700 -0.188 0.000 2.463 854 N HA -0.007 4.733 4.740 -0.001 0.000 0.181 854 N C 0.599 175.999 175.510 -0.183 0.000 1.078 854 N CA 0.732 53.690 53.050 -0.153 0.000 0.902 854 N CB 0.060 38.470 38.487 -0.127 0.000 0.970 854 N HN 0.313 nan 8.380 nan 0.000 0.451 855 K N 0.626 120.892 120.400 -0.223 0.000 2.139 855 K HA 0.371 4.690 4.320 -0.001 0.000 0.243 855 K C -0.104 176.231 176.600 -0.442 0.000 0.983 855 K CA -0.521 55.562 56.287 -0.340 0.000 0.890 855 K CB 1.577 33.830 32.500 -0.412 0.000 1.090 855 K HN -0.175 nan 8.250 nan 0.000 0.445 856 K N 1.726 121.738 120.400 -0.646 0.000 2.182 856 K HA 0.328 4.647 4.320 -0.001 0.000 0.262 856 K C -1.213 174.859 176.600 -0.881 0.000 0.957 856 K CA -0.620 55.186 56.287 -0.801 0.000 0.842 856 K CB 1.097 32.821 32.500 -1.293 0.000 1.099 856 K HN 0.391 nan 8.250 nan 0.000 0.438 857 Y N 0.738 120.899 120.300 -0.232 0.000 2.429 857 Y HA 0.224 4.773 4.550 -0.001 0.000 0.342 857 Y C 0.543 176.526 175.900 0.139 0.000 1.004 857 Y CA -1.078 57.047 58.100 0.043 0.000 1.075 857 Y CB 1.322 39.836 38.460 0.090 0.000 1.214 857 Y HN 0.494 nan 8.280 nan 0.000 0.455 858 N N 2.455 121.318 118.700 0.273 0.000 2.453 858 N HA 0.218 4.958 4.740 -0.001 0.000 0.253 858 N C -1.034 174.398 175.510 -0.130 0.000 1.252 858 N CA 0.215 53.195 53.050 -0.116 0.000 0.917 858 N CB 1.077 39.171 38.487 -0.655 0.000 1.117 858 N HN 0.681 nan 8.380 nan 0.000 0.442 859 I N 1.190 121.633 120.570 -0.212 0.000 2.533 859 I HA 0.376 4.545 4.170 -0.001 0.000 0.290 859 I C -1.694 174.517 176.117 0.155 0.000 1.056 859 I CA -0.815 60.465 61.300 -0.033 0.000 1.057 859 I CB 1.247 39.240 38.000 -0.012 0.000 1.240 859 I HN 0.256 nan 8.210 nan 0.000 0.423 860 F N 8.155 128.100 119.950 -0.009 0.000 2.499 860 F HA 0.533 5.060 4.527 -0.001 0.000 0.333 860 F C -1.673 174.101 175.800 -0.043 0.000 1.138 860 F CA -0.743 57.363 58.000 0.175 0.000 0.945 860 F CB 0.967 40.125 39.000 0.264 0.000 1.181 860 F HN 0.270 nan 8.300 nan 0.000 0.435 861 Y N 6.793 126.868 120.300 -0.374 0.000 2.326 861 Y HA 0.574 5.124 4.550 -0.001 0.000 0.337 861 Y C -0.322 174.821 175.900 -1.261 0.000 1.023 861 Y CA -0.472 57.274 58.100 -0.591 0.000 1.143 861 Y CB 1.396 39.672 38.460 -0.306 0.000 1.183 861 Y HN 0.650 nan 8.280 nan 0.000 0.485 865 G N -0.884 108.275 108.800 0.598 0.000 2.557 865 G HA2 0.513 4.473 3.960 -0.001 0.000 0.302 865 G HA3 0.513 4.473 3.960 -0.001 0.000 0.302 865 G C 0.172 175.368 174.900 0.492 0.000 1.311 865 G CA -0.758 44.574 45.100 0.387 0.000 1.030 865 G HN 0.903 nan 8.290 nan 0.000 0.509 866 G N -1.809 107.199 108.800 0.347 0.000 2.353 866 G HA2 0.482 4.442 3.960 -0.001 0.000 0.239 866 G HA3 0.482 4.442 3.960 -0.001 0.000 0.239 866 G C 1.281 176.334 174.900 0.256 0.000 1.295 866 G CA 0.865 46.170 45.100 0.342 0.000 0.884 866 G HN 1.976 nan 8.290 nan 0.000 0.537 867 G N 1.341 110.270 108.800 0.216 0.000 2.189 867 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.267 867 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.267 867 G C 0.388 175.300 174.900 0.021 0.000 0.975 867 G CA 0.960 46.128 45.100 0.113 0.000 0.644 867 G HN 0.779 nan 8.290 nan 0.000 0.537 868 E N 0.010 120.182 120.200 -0.048 0.000 2.700 868 E HA 0.606 4.956 4.350 -0.001 0.000 0.253 868 E C 0.461 176.570 176.600 -0.818 0.000 1.175 868 E CA -0.212 56.022 56.400 -0.277 0.000 1.010 868 E CB 0.604 30.259 29.700 -0.076 0.000 1.284 868 E HN 0.550 nan 8.360 nan 0.000 0.557 869 N N -1.544 116.599 118.700 -0.928 0.000 3.243 869 N HA -0.024 4.716 4.740 -0.001 0.000 0.280 869 N C 0.107 175.321 175.510 -0.494 0.000 1.545 869 N CA -0.678 51.876 53.050 -0.826 0.000 0.854 869 N CB 0.253 38.526 38.487 -0.356 0.000 1.612 869 N HN 0.407 nan 8.380 nan 0.000 0.577 870 E N -0.437 119.644 120.200 -0.199 0.000 2.409 870 E HA -0.137 4.213 4.350 -0.001 0.000 0.198 870 E C -0.288 176.255 176.600 -0.095 0.000 1.024 870 E CA 1.047 57.414 56.400 -0.055 0.000 0.861 870 E CB -0.469 29.247 29.700 0.026 0.000 0.788 870 E HN 0.553 nan 8.360 nan 0.000 0.521 871 N N 0.498 119.125 118.700 -0.123 0.000 2.299 871 N HA 0.029 4.768 4.740 -0.001 0.000 0.187 871 N C 1.205 176.620 175.510 -0.157 0.000 1.099 871 N CA 0.618 53.613 53.050 -0.091 0.000 0.867 871 N CB 0.323 38.777 38.487 -0.055 0.000 0.974 871 N HN 0.135 nan 8.380 nan 0.000 0.477 872 T N 1.781 116.196 114.554 -0.232 0.000 2.708 872 T HA 0.029 4.379 4.350 -0.001 0.000 0.266 872 T C 2.057 176.497 174.700 -0.432 0.000 1.037 872 T CA 0.733 62.667 62.100 -0.276 0.000 1.146 872 T CB -0.028 68.688 68.868 -0.252 0.000 0.865 872 T HN 0.162 nan 8.240 nan 0.000 0.435 873 I N 0.069 120.278 120.570 -0.601 0.000 2.493 873 I HA -0.086 4.084 4.170 -0.001 0.000 0.254 873 I C 1.192 176.950 176.117 -0.598 0.000 1.160 873 I CA 1.101 61.880 61.300 -0.869 0.000 1.445 873 I CB -0.153 37.259 38.000 -0.980 0.000 1.086 873 I HN 0.174 nan 8.210 nan 0.000 0.433 874 F N 0.397 120.187 119.950 -0.266 0.000 2.693 874 F HA 0.153 4.680 4.527 -0.001 0.000 0.303 874 F C 1.654 177.359 175.800 -0.157 0.000 1.097 874 F CA -0.764 57.122 58.000 -0.189 0.000 1.330 874 F CB -0.964 37.962 39.000 -0.123 0.000 1.067 874 F HN -0.061 nan 8.300 nan 0.000 0.565 875 S N -0.613 115.059 115.700 -0.048 0.000 2.634 875 S HA 0.098 4.568 4.470 -0.001 0.000 0.261 875 S C 1.082 175.646 174.600 -0.061 0.000 1.271 875 S CA -0.394 57.774 58.200 -0.054 0.000 0.985 875 S CB 0.465 63.615 63.200 -0.085 0.000 0.968 875 S HN 0.317 nan 8.310 nan 0.000 0.568 876 N N 0.502 119.179 118.700 -0.038 0.000 2.443 876 N HA -0.053 4.686 4.740 -0.001 0.000 0.184 876 N C 0.460 175.952 175.510 -0.029 0.000 1.037 876 N CA 0.980 54.013 53.050 -0.028 0.000 0.896 876 N CB -0.132 38.349 38.487 -0.009 0.000 0.959 876 N HN 0.558 nan 8.380 nan 0.000 0.442 877 D N -0.711 119.665 120.400 -0.041 0.000 2.347 877 D HA 0.015 4.654 4.640 -0.001 0.000 0.215 877 D C 1.309 177.557 176.300 -0.086 0.000 0.976 877 D CA 0.603 54.598 54.000 -0.008 0.000 0.884 877 D CB 0.531 41.343 40.800 0.020 0.000 0.915 877 D HN 0.146 nan 8.370 nan 0.000 0.526 878 V N -0.576 119.220 119.914 -0.197 0.000 3.177 878 V HA 0.060 4.180 4.120 -0.001 0.000 0.219 878 V C 0.560 176.504 176.094 -0.250 0.000 1.344 878 V CA -0.337 61.764 62.300 -0.331 0.000 1.324 878 V CB 0.474 31.896 31.823 -0.670 0.000 1.165 878 V HN -0.013 nan 8.190 nan 0.000 0.510 879 K N 0.068 120.364 120.400 -0.173 0.000 3.129 879 K HA -0.248 4.072 4.320 -0.001 0.000 0.273 879 K C 0.876 177.423 176.600 -0.088 0.000 1.123 879 K CA 0.639 56.871 56.287 -0.092 0.000 0.800 879 K CB -1.552 30.900 32.500 -0.079 0.000 1.238 879 K HN 0.345 nan 8.250 nan 0.000 0.492 880 L N 1.886 123.049 121.223 -0.101 0.000 2.127 880 L HA -0.236 4.104 4.340 -0.001 0.000 0.211 880 L C 2.795 179.642 176.870 -0.037 0.000 1.089 880 L CA 2.204 56.991 54.840 -0.088 0.000 0.757 880 L CB -0.283 41.697 42.059 -0.132 0.000 0.899 880 L HN 0.410 nan 8.230 nan 0.000 0.434 881 Q N -0.977 118.834 119.800 0.019 0.000 2.181 881 Q HA -0.240 4.100 4.340 -0.001 0.000 0.205 881 Q C 1.543 177.474 176.000 -0.114 0.000 0.980 881 Q CA 1.887 57.586 55.803 -0.174 0.000 0.862 881 Q CB -0.960 27.618 28.738 -0.266 0.000 0.905 881 Q HN 0.547 nan 8.270 nan 0.000 0.429 882 N N 1.314 119.972 118.700 -0.070 0.000 2.142 882 N HA -0.028 4.711 4.740 -0.001 0.000 0.186 882 N C 2.084 177.602 175.510 0.012 0.000 1.023 882 N CA 1.321 54.344 53.050 -0.044 0.000 0.852 882 N CB -0.336 38.162 38.487 0.018 0.000 0.998 882 N HN 0.325 nan 8.380 nan 0.000 0.424 883 I N 0.965 121.542 120.570 0.012 0.000 2.179 883 I HA -0.233 3.937 4.170 -0.001 0.000 0.242 883 I C 2.058 178.200 176.117 0.043 0.000 1.088 883 I CA 0.816 62.152 61.300 0.060 0.000 1.357 883 I CB -0.264 37.732 38.000 -0.006 0.000 1.051 883 I HN 0.050 nan 8.210 nan 0.000 0.409 884 L N 0.228 121.420 121.223 -0.053 0.000 2.012 884 L HA -0.271 4.069 4.340 -0.001 0.000 0.210 884 L C 2.271 179.128 176.870 -0.023 0.000 1.073 884 L CA 1.419 56.205 54.840 -0.091 0.000 0.748 884 L CB -0.812 40.996 42.059 -0.418 0.000 0.891 884 L HN 0.271 nan 8.230 nan 0.000 0.431 885 D N -1.030 119.335 120.400 -0.057 0.000 2.092 885 D HA -0.195 4.445 4.640 -0.001 0.000 0.193 885 D C 2.190 178.347 176.300 -0.238 0.000 0.994 885 D CA 1.341 55.268 54.000 -0.121 0.000 0.828 885 D CB -0.330 40.319 40.800 -0.251 0.000 0.963 885 D HN 0.369 nan 8.370 nan 0.000 0.450 886 H N 0.253 119.154 119.070 -0.281 0.000 2.389 886 H HA 0.059 4.615 4.556 -0.001 0.000 0.299 886 H C 2.043 177.121 175.328 -0.417 0.000 1.081 886 H CA 1.201 56.933 56.048 -0.527 0.000 1.345 886 H CB -0.134 28.964 29.762 -1.107 0.000 1.393 886 H HN 0.094 nan 8.280 nan 0.000 0.520 887 A N 1.363 124.153 122.820 -0.051 0.000 1.898 887 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 887 A C 1.768 179.405 177.584 0.089 0.000 1.181 887 A CA 0.384 52.523 52.037 0.170 0.000 0.620 887 A CB -0.574 18.628 19.000 0.336 0.000 0.819 887 A HN 0.159 nan 8.150 nan 0.000 0.442 891 G N 1.582 110.409 108.800 0.045 0.000 2.148 891 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.254 891 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.254 891 G C 0.487 175.412 174.900 0.042 0.000 0.981 891 G CA 0.784 45.904 45.100 0.034 0.000 0.670 891 G HN 0.472 nan 8.290 nan 0.000 0.528 892 E N -1.376 118.867 120.200 0.073 0.000 2.285 892 E HA 0.254 4.604 4.350 -0.001 0.000 0.194 892 E C 0.735 177.338 176.600 0.004 0.000 0.997 892 E CA 0.677 57.119 56.400 0.070 0.000 0.845 892 E CB 0.370 30.160 29.700 0.149 0.000 0.782 892 E HN 0.463 nan 8.360 nan 0.000 0.491 893 L N 1.142 122.371 121.223 0.011 0.000 2.438 893 L HA 0.271 4.611 4.340 -0.001 0.000 0.270 893 L C -1.137 175.743 176.870 0.016 0.000 0.972 893 L CA -0.570 54.254 54.840 -0.027 0.000 0.831 893 L CB 1.971 44.030 42.059 -0.000 0.000 1.273 893 L HN -0.220 nan 8.230 nan 0.000 0.405 894 E N 5.557 125.767 120.200 0.016 0.000 2.373 894 E HA 0.242 4.592 4.350 -0.001 0.000 0.267 894 E C -2.193 174.477 176.600 0.117 0.000 1.032 894 E CA -1.566 54.874 56.400 0.066 0.000 0.889 894 E CB 0.242 30.000 29.700 0.095 0.000 0.984 894 E HN 0.441 nan 8.360 nan 0.000 0.425 895 P HA -0.016 nan 4.420 nan 0.000 0.265 895 P C -0.693 176.788 177.300 0.301 0.000 1.193 895 P CA 0.548 63.785 63.100 0.228 0.000 0.765 895 P CB 0.234 32.112 31.700 0.296 0.000 0.823 896 L N 0.301 121.662 121.223 0.231 0.000 2.600 896 L HA 0.617 4.956 4.340 -0.001 0.000 0.257 896 L C -1.228 175.710 176.870 0.113 0.000 1.048 896 L CA -1.363 53.600 54.840 0.206 0.000 0.869 896 L CB 1.444 43.592 42.059 0.149 0.000 1.482 896 L HN 0.043 nan 8.230 nan 0.000 0.408 897 I N 1.850 122.453 120.570 0.055 0.000 2.365 897 I HA 0.485 4.655 4.170 -0.001 0.000 0.291 897 I C -0.577 175.571 176.117 0.051 0.000 1.004 897 I CA -0.808 60.475 61.300 -0.028 0.000 1.311 897 I CB 1.814 39.732 38.000 -0.136 0.000 1.401 897 I HN 0.295 nan 8.210 nan 0.000 0.491 898 V N 7.200 127.189 119.914 0.125 0.000 2.448 898 V HA 0.411 4.531 4.120 -0.001 0.000 0.295 898 V C -0.146 175.979 176.094 0.051 0.000 1.025 898 V CA -0.676 61.693 62.300 0.115 0.000 0.859 898 V CB 1.986 33.915 31.823 0.176 0.000 0.988 898 V HN 0.380 nan 8.190 nan 0.000 0.431 899 V N 3.739 123.581 119.914 -0.121 0.000 2.459 899 V HA 0.578 4.697 4.120 -0.001 0.000 0.295 899 V C 0.251 176.314 176.094 -0.052 0.000 1.029 899 V CA -0.455 61.805 62.300 -0.068 0.000 0.874 899 V CB 2.248 33.970 31.823 -0.168 0.000 0.985 899 V HN 1.001 nan 8.190 nan 0.000 0.438 900 T N 3.474 118.024 114.554 -0.007 0.000 2.963 900 T HA 0.535 4.884 4.350 -0.001 0.000 0.343 900 T C -2.426 172.287 174.700 0.022 0.000 1.146 900 T CA -1.683 60.349 62.100 -0.114 0.000 1.016 900 T CB 1.677 70.328 68.868 -0.362 0.000 1.046 900 T HN 0.490 nan 8.240 nan 0.000 0.496 901 P HA 0.595 nan 4.420 nan 0.000 0.321 901 P C -0.495 176.817 177.300 0.021 0.000 1.304 901 P CA -0.336 62.856 63.100 0.154 0.000 0.759 901 P CB 1.366 33.261 31.700 0.325 0.000 1.385 902 T N -1.332 113.235 114.554 0.021 0.000 2.916 902 T HA 0.498 4.848 4.350 -0.001 0.000 0.305 902 T C -0.018 174.603 174.700 -0.131 0.000 1.119 902 T CA -0.526 61.546 62.100 -0.047 0.000 1.008 902 T CB 0.300 69.227 68.868 0.097 0.000 1.129 902 T HN 0.253 nan 8.240 nan 0.000 0.480 903 F N 1.824 121.684 119.950 -0.150 0.000 2.765 903 F HA 0.525 5.052 4.527 -0.001 0.000 0.302 903 F C 0.495 176.351 175.800 0.094 0.000 1.111 903 F CA -1.175 56.782 58.000 -0.073 0.000 1.359 903 F CB -0.850 38.040 39.000 -0.183 0.000 1.097 903 F HN 0.247 nan 8.300 nan 0.000 0.577 904 N N 1.502 120.323 118.700 0.202 0.000 2.424 904 N HA 0.472 5.211 4.740 -0.001 0.000 0.257 904 N C 0.452 176.050 175.510 0.147 0.000 1.250 904 N CA 0.877 54.036 53.050 0.182 0.000 0.946 904 N CB 0.571 39.091 38.487 0.054 0.000 1.175 904 N HN 0.480 nan 8.380 nan 0.000 0.477 905 G N -1.481 107.382 108.800 0.106 0.000 3.067 905 G HA2 0.415 4.375 3.960 -0.001 0.000 0.686 905 G HA3 0.415 4.375 3.960 -0.001 0.000 0.686 905 G C 0.378 175.320 174.900 0.070 0.000 1.119 905 G CA 0.050 45.191 45.100 0.068 0.000 0.790 905 G HN 0.984 nan 8.290 nan 0.000 0.605 906 G N 1.909 110.734 108.800 0.042 0.000 2.634 906 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.309 906 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.309 906 G C 0.953 175.880 174.900 0.046 0.000 1.265 906 G CA 1.027 46.148 45.100 0.035 0.000 0.998 906 G HN 1.779 nan 8.290 nan 0.000 0.551 907 N N 0.092 118.817 118.700 0.042 0.000 2.314 907 N HA 0.170 4.910 4.740 -0.001 0.000 0.200 907 N C 0.513 176.053 175.510 0.050 0.000 1.135 907 N CA 0.490 53.563 53.050 0.037 0.000 0.835 907 N CB -0.270 38.229 38.487 0.021 0.000 0.989 907 N HN 0.651 nan 8.380 nan 0.000 0.478 908 C N 1.272 120.625 119.300 0.089 0.000 2.605 908 C HA 0.550 5.010 4.460 -0.001 0.000 0.404 908 C C 0.907 175.976 174.990 0.131 0.000 1.284 908 C CA -0.032 59.067 59.018 0.134 0.000 2.199 908 C CB -0.608 27.273 27.740 0.235 0.000 2.647 908 C HN 0.563 nan 8.230 nan 0.000 0.604 909 T N 1.647 116.252 114.554 0.086 0.000 2.865 909 T HA 0.616 4.965 4.350 -0.001 0.000 0.294 909 T C 0.703 175.308 174.700 -0.158 0.000 1.119 909 T CA -0.081 61.996 62.100 -0.038 0.000 1.007 909 T CB 1.307 70.107 68.868 -0.114 0.000 1.225 909 T HN 0.913 nan 8.240 nan 0.000 0.515 910 A N 0.572 123.023 122.820 -0.616 0.000 1.908 910 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 910 A C 2.354 179.756 177.584 -0.303 0.000 1.181 910 A CA 2.264 53.853 52.037 -0.746 0.000 0.627 910 A CB -1.248 17.097 19.000 -1.091 0.000 0.818 910 A HN 1.007 nan 8.150 nan 0.000 0.445 911 Q N 0.132 119.718 119.800 -0.356 0.000 2.172 911 Q HA -0.157 4.182 4.340 -0.001 0.000 0.200 911 Q C 1.239 177.111 176.000 -0.214 0.000 0.964 911 Q CA 1.632 57.135 55.803 -0.499 0.000 0.855 911 Q CB -0.413 27.937 28.738 -0.647 0.000 0.918 911 Q HN 0.707 nan 8.270 nan 0.000 0.444 912 N N -0.533 118.098 118.700 -0.115 0.000 2.236 912 N HA -0.052 4.687 4.740 -0.001 0.000 0.196 912 N C 0.970 176.338 175.510 -0.235 0.000 1.114 912 N CA -0.205 52.736 53.050 -0.181 0.000 0.859 912 N CB -0.439 37.956 38.487 -0.154 0.000 0.982 912 N HN 0.273 nan 8.380 nan 0.000 0.493 913 F N 2.141 122.023 119.950 -0.114 0.000 2.192 913 F HA -0.231 4.295 4.527 -0.001 0.000 0.301 913 F C 1.862 177.661 175.800 -0.001 0.000 1.079 913 F CA 1.442 59.440 58.000 -0.004 0.000 1.303 913 F CB -0.528 38.543 39.000 0.118 0.000 1.024 913 F HN 0.175 nan 8.300 nan 0.000 0.494 914 Y N 0.071 120.363 120.300 -0.013 0.000 2.228 914 Y HA -0.273 4.277 4.550 -0.001 0.000 0.285 914 Y C 2.072 177.939 175.900 -0.055 0.000 1.178 914 Y CA 1.503 59.576 58.100 -0.045 0.000 1.202 914 Y CB -1.528 36.950 38.460 0.029 0.000 0.974 914 Y HN 0.200 nan 8.280 nan 0.000 0.527 915 Q N 0.942 120.365 119.800 -0.629 0.000 2.049 915 Q HA -0.194 4.145 4.340 -0.001 0.000 0.198 915 Q C 2.230 178.108 176.000 -0.203 0.000 0.971 915 Q CA 1.644 57.245 55.803 -0.337 0.000 0.833 915 Q CB -0.449 28.047 28.738 -0.404 0.000 0.896 915 Q HN 0.792 nan 8.270 nan 0.000 0.434 916 E N 0.351 120.388 120.200 -0.271 0.000 2.110 916 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 916 E C 1.814 178.267 176.600 -0.244 0.000 0.988 916 E CA 0.590 56.870 56.400 -0.200 0.000 0.804 916 E CB -0.112 29.496 29.700 -0.154 0.000 0.745 916 E HN 0.207 nan 8.360 nan 0.000 0.458 917 F N 1.818 121.367 119.950 -0.669 0.000 2.069 917 F HA -0.173 4.354 4.527 -0.001 0.000 0.298 917 F C 2.215 177.922 175.800 -0.155 0.000 1.113 917 F CA 1.797 59.508 58.000 -0.482 0.000 1.214 917 F CB -0.233 38.470 39.000 -0.496 0.000 0.978 917 F HN -0.100 nan 8.300 nan 0.000 0.474 918 R N -0.339 120.061 120.500 -0.167 0.000 2.081 918 R HA -0.153 4.187 4.340 -0.001 0.000 0.235 918 R C 2.329 178.620 176.300 -0.015 0.000 1.131 918 R CA 1.863 57.929 56.100 -0.057 0.000 0.960 918 R CB -0.530 29.812 30.300 0.069 0.000 0.856 918 R HN 0.450 nan 8.270 nan 0.000 0.436 919 Q N -0.673 119.108 119.800 -0.033 0.000 2.250 919 Q HA 0.020 4.359 4.340 -0.001 0.000 0.200 919 Q C 0.950 176.946 176.000 -0.007 0.000 0.941 919 Q CA 1.066 56.870 55.803 0.001 0.000 0.872 919 Q CB 0.421 29.161 28.738 0.003 0.000 0.965 919 Q HN 0.429 nan 8.270 nan 0.000 0.480 920 N N -1.568 117.112 118.700 -0.033 0.000 2.612 920 N HA 0.007 4.747 4.740 -0.001 0.000 0.224 920 N C 1.521 176.981 175.510 -0.083 0.000 1.051 920 N CA 0.243 53.290 53.050 -0.005 0.000 0.889 920 N CB 0.513 39.047 38.487 0.079 0.000 1.449 920 N HN -0.140 nan 8.380 nan 0.000 0.442 921 V N 1.846 121.675 119.914 -0.142 0.000 2.270 921 V HA -0.131 3.989 4.120 -0.001 0.000 0.245 921 V C 2.108 178.193 176.094 -0.015 0.000 1.043 921 V CA 1.422 63.647 62.300 -0.126 0.000 1.014 921 V CB -0.486 31.384 31.823 0.077 0.000 0.645 921 V HN 0.255 nan 8.190 nan 0.000 0.447 922 I N 0.260 120.708 120.570 -0.203 0.000 2.127 922 I HA -0.170 3.999 4.170 -0.001 0.000 0.241 922 I C -0.138 175.967 176.117 -0.020 0.000 1.075 922 I CA 1.858 63.065 61.300 -0.154 0.000 1.334 922 I CB -1.506 36.247 38.000 -0.412 0.000 1.040 922 I HN 0.359 nan 8.210 nan 0.000 0.405 923 P HA -0.202 nan 4.420 nan 0.000 0.217 923 P C 1.677 179.014 177.300 0.061 0.000 1.150 923 P CA 1.470 64.574 63.100 0.006 0.000 0.832 923 P CB -0.135 31.574 31.700 0.015 0.000 0.787 924 F N 0.271 120.193 119.950 -0.047 0.000 2.113 924 F HA -0.157 4.370 4.527 -0.001 0.000 0.297 924 F C 1.958 177.775 175.800 0.028 0.000 1.103 924 F CA 1.410 59.394 58.000 -0.027 0.000 1.248 924 F CB -0.874 38.066 39.000 -0.100 0.000 0.999 924 F HN -0.315 nan 8.300 nan 0.000 0.475 925 V N 0.667 120.602 119.914 0.035 0.000 2.307 925 V HA -0.243 3.877 4.120 -0.001 0.000 0.245 925 V C 2.050 178.168 176.094 0.040 0.000 1.045 925 V CA 2.266 64.595 62.300 0.047 0.000 1.024 925 V CB -0.664 31.333 31.823 0.290 0.000 0.651 925 V HN 0.343 nan 8.190 nan 0.000 0.449 926 E N 0.396 120.633 120.200 0.063 0.000 2.481 926 E HA -0.079 4.271 4.350 -0.001 0.000 0.195 926 E C 2.189 178.777 176.600 -0.021 0.000 1.047 926 E CA 0.995 57.431 56.400 0.060 0.000 0.867 926 E CB -0.050 29.705 29.700 0.092 0.000 0.858 926 E HN 0.717 nan 8.360 nan 0.000 0.513 927 S N 0.841 116.489 115.700 -0.088 0.000 2.470 927 S HA -0.064 4.406 4.470 -0.001 0.000 0.225 927 S C 1.899 176.379 174.600 -0.200 0.000 1.006 927 S CA 0.705 58.835 58.200 -0.117 0.000 0.934 927 S CB 0.167 63.305 63.200 -0.102 0.000 0.778 927 S HN 0.068 nan 8.310 nan 0.000 0.517 928 K N -0.850 119.357 120.400 -0.322 0.000 2.276 928 K HA 0.252 4.572 4.320 -0.001 0.000 0.198 928 K C -0.672 175.538 176.600 -0.650 0.000 1.052 928 K CA 0.146 56.093 56.287 -0.568 0.000 0.984 928 K CB 0.218 32.198 32.500 -0.867 0.000 0.836 928 K HN 0.385 nan 8.250 nan 0.000 0.490 929 Y N 0.189 120.446 120.300 -0.072 0.000 2.468 929 Y HA 0.349 4.899 4.550 -0.001 0.000 0.342 929 Y C -0.315 175.627 175.900 0.071 0.000 1.021 929 Y CA -1.201 56.900 58.100 0.002 0.000 1.079 929 Y CB 2.205 40.600 38.460 -0.109 0.000 1.226 929 Y HN -0.233 nan 8.280 nan 0.000 0.460 930 S N 1.862 117.782 115.700 0.367 0.000 2.485 930 S HA 0.237 4.706 4.470 -0.001 0.000 0.312 930 S C 0.295 175.015 174.600 0.200 0.000 1.102 930 S CA -0.580 57.752 58.200 0.220 0.000 1.066 930 S CB -0.556 62.757 63.200 0.189 0.000 1.102 930 S HN 0.746 nan 8.310 nan 0.000 0.519 931 T N 0.318 114.930 114.554 0.097 0.000 2.892 931 T HA 0.406 4.755 4.350 -0.001 0.000 0.280 931 T C 0.655 175.303 174.700 -0.088 0.000 1.004 931 T CA -0.574 61.567 62.100 0.068 0.000 0.950 931 T CB 0.181 69.139 68.868 0.150 0.000 1.309 931 T HN 0.377 nan 8.240 nan 0.000 0.592 932 Y N 0.399 120.703 120.300 0.006 0.000 2.583 932 Y HA 0.417 4.967 4.550 -0.001 0.000 0.293 932 Y C 1.847 177.752 175.900 0.008 0.000 1.157 932 Y CA 0.209 58.275 58.100 -0.057 0.000 1.315 932 Y CB -0.558 37.790 38.460 -0.186 0.000 1.021 932 Y HN 0.764 nan 8.280 nan 0.000 0.536 933 A N 0.775 123.679 122.820 0.140 0.000 2.491 933 A HA 0.030 4.350 4.320 -0.001 0.000 0.261 933 A C 1.122 178.724 177.584 0.029 0.000 1.101 933 A CA -0.176 51.912 52.037 0.085 0.000 0.772 933 A CB 0.070 19.104 19.000 0.056 0.000 1.043 933 A HN 0.559 nan 8.150 nan 0.000 0.501 934 E N 1.273 121.488 120.200 0.026 0.000 2.152 934 E HA -0.031 4.319 4.350 -0.001 0.000 0.192 934 E C 0.738 177.333 176.600 -0.008 0.000 0.983 934 E CA 1.208 57.607 56.400 -0.003 0.000 0.818 934 E CB 0.075 29.777 29.700 0.004 0.000 0.758 934 E HN 0.830 nan 8.360 nan 0.000 0.467 935 S N -1.247 114.452 115.700 -0.001 0.000 2.638 935 S HA 0.246 4.716 4.470 -0.001 0.000 0.274 935 S C 0.183 174.774 174.600 -0.015 0.000 1.157 935 S CA -0.599 57.596 58.200 -0.009 0.000 0.826 935 S CB 1.589 64.787 63.200 -0.004 0.000 1.139 935 S HN 0.006 nan 8.310 nan 0.000 0.474 936 T N -1.224 113.317 114.554 -0.022 0.000 3.223 936 T HA 0.322 4.672 4.350 -0.001 0.000 0.259 936 T C 0.817 175.494 174.700 -0.037 0.000 1.015 936 T CA 0.191 62.267 62.100 -0.040 0.000 0.908 936 T CB -1.174 67.673 68.868 -0.035 0.000 1.054 936 T HN 0.986 nan 8.240 nan 0.000 0.567 937 T N -0.441 114.104 114.554 -0.016 0.000 2.813 937 T HA 0.282 4.632 4.350 -0.001 0.000 0.297 937 T C -1.673 173.027 174.700 0.000 0.000 1.036 937 T CA -1.342 60.761 62.100 0.005 0.000 1.044 937 T CB 0.750 69.629 68.868 0.019 0.000 0.993 937 T HN -0.165 nan 8.240 nan 0.000 0.535 938 P HA -0.134 nan 4.420 nan 0.000 0.216 938 P C 1.617 178.995 177.300 0.131 0.000 1.153 938 P CA 1.166 64.358 63.100 0.152 0.000 0.858 938 P CB -0.013 31.810 31.700 0.206 0.000 0.789 939 Q N -0.840 119.013 119.800 0.089 0.000 2.084 939 Q HA -0.072 4.267 4.340 -0.001 0.000 0.202 939 Q C 2.430 178.465 176.000 0.058 0.000 0.978 939 Q CA 2.053 57.904 55.803 0.079 0.000 0.844 939 Q CB -1.772 27.002 28.738 0.058 0.000 0.898 939 Q HN 0.265 nan 8.270 nan 0.000 0.426 940 G N 0.140 108.956 108.800 0.027 0.000 2.408 940 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.217 940 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.217 940 G C 1.420 176.318 174.900 -0.002 0.000 1.150 940 G CA 0.662 45.773 45.100 0.017 0.000 0.776 940 G HN 0.301 nan 8.290 nan 0.000 0.542 941 I N 1.267 121.781 120.570 -0.093 0.000 2.202 941 I HA -0.113 4.056 4.170 -0.001 0.000 0.242 941 I C 3.304 179.367 176.117 -0.090 0.000 1.091 941 I CA 0.920 62.079 61.300 -0.235 0.000 1.368 941 I CB -0.283 37.273 38.000 -0.739 0.000 1.058 941 I HN 0.223 nan 8.210 nan 0.000 0.410 942 A N 0.916 123.760 122.820 0.041 0.000 1.908 942 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 942 A C 2.460 180.136 177.584 0.154 0.000 1.181 942 A CA 1.989 54.149 52.037 0.206 0.000 0.627 942 A CB -0.864 18.282 19.000 0.243 0.000 0.818 942 A HN 0.453 nan 8.150 nan 0.000 0.445 943 A N -0.173 122.721 122.820 0.123 0.000 2.172 943 A HA 0.084 4.403 4.320 -0.001 0.000 0.216 943 A C 1.953 179.645 177.584 0.180 0.000 1.154 943 A CA 1.719 53.835 52.037 0.133 0.000 0.701 943 A CB -0.536 18.529 19.000 0.109 0.000 0.789 943 A HN 0.982 nan 8.150 nan 0.000 0.465 944 S N -0.431 115.385 115.700 0.194 0.000 2.602 944 S HA 0.220 4.690 4.470 -0.001 0.000 0.240 944 S C 0.693 175.452 174.600 0.265 0.000 0.992 944 S CA -0.458 57.927 58.200 0.308 0.000 0.971 944 S CB -0.317 63.064 63.200 0.302 0.000 0.855 944 S HN 0.746 nan 8.310 nan 0.000 0.481 948 R N 0.732 121.482 120.500 0.417 0.000 2.621 948 R HA 0.618 4.958 4.340 -0.001 0.000 0.284 948 R C -0.737 175.982 176.300 0.699 0.000 0.998 948 R CA -0.535 55.864 56.100 0.499 0.000 0.895 948 R CB 2.082 32.649 30.300 0.445 0.000 1.195 948 R HN 0.238 nan 8.270 nan 0.000 0.450 949 G N 2.155 111.449 108.800 0.824 0.000 2.619 949 G HA2 0.631 4.591 3.960 -0.001 0.000 0.296 949 G HA3 0.631 4.591 3.960 -0.001 0.000 0.296 949 G C -2.107 173.232 174.900 0.731 0.000 1.334 949 G CA -0.426 45.134 45.100 0.766 0.000 0.934 949 G HN 0.399 nan 8.290 nan 0.000 0.476 950 F N 0.128 120.316 119.950 0.396 0.000 2.569 950 F HA 0.757 5.283 4.527 -0.001 0.000 0.312 950 F C 0.237 176.228 175.800 0.318 0.000 1.109 950 F CA -0.122 58.009 58.000 0.218 0.000 0.919 950 F CB 2.419 41.499 39.000 0.133 0.000 1.211 950 F HN 0.864 nan 8.300 nan 0.000 0.446 951 G N 1.378 110.131 108.800 -0.077 0.000 2.682 951 G HA2 0.712 4.671 3.960 -0.001 0.000 0.290 951 G HA3 0.712 4.671 3.960 -0.001 0.000 0.290 951 G C -1.281 173.639 174.900 0.033 0.000 1.425 951 G CA -0.502 44.744 45.100 0.244 0.000 0.807 951 G HN 1.207 nan 8.290 nan 0.000 0.482 952 G N -1.692 107.228 108.800 0.201 0.000 2.368 952 G HA2 0.581 4.540 3.960 -0.001 0.000 0.293 952 G HA3 0.581 4.540 3.960 -0.001 0.000 0.293 952 G C -1.840 173.214 174.900 0.256 0.000 1.467 952 G CA -0.460 44.760 45.100 0.201 0.000 0.804 952 G HN 1.172 nan 8.290 nan 0.000 0.535 957 G N 1.256 110.131 108.800 0.126 0.000 2.394 957 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.215 957 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.215 957 G C 1.723 176.745 174.900 0.203 0.000 1.165 957 G CA 1.183 46.369 45.100 0.143 0.000 0.784 957 G HN 0.408 nan 8.290 nan 0.000 0.535 958 L N 1.304 122.662 121.223 0.225 0.000 2.042 958 L HA -0.089 4.250 4.340 -0.001 0.000 0.210 958 L C 2.606 179.660 176.870 0.306 0.000 1.076 958 L CA 2.534 57.557 54.840 0.305 0.000 0.749 958 L CB -1.338 40.700 42.059 -0.035 0.000 0.893 958 L HN 0.213 nan 8.230 nan 0.000 0.432 959 T N -0.088 114.557 114.554 0.152 0.000 2.699 959 T HA -0.186 4.163 4.350 -0.001 0.000 0.268 959 T C 1.795 176.579 174.700 0.140 0.000 1.036 959 T CA 2.099 64.298 62.100 0.165 0.000 1.147 959 T CB -0.397 68.577 68.868 0.177 0.000 0.862 959 T HN 0.456 nan 8.240 nan 0.000 0.446 960 T N 0.458 115.111 114.554 0.165 0.000 2.684 960 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 960 T C 1.602 176.265 174.700 -0.060 0.000 1.036 960 T CA 1.335 63.489 62.100 0.089 0.000 1.148 960 T CB -0.494 68.459 68.868 0.140 0.000 0.863 960 T HN 0.584 nan 8.240 nan 0.000 0.436 961 W N -0.005 121.307 121.300 0.020 0.000 2.358 961 W HA -0.044 4.616 4.660 -0.001 0.000 0.303 961 W C 2.055 178.304 176.519 -0.450 0.000 1.208 961 W CA 0.214 57.397 57.345 -0.270 0.000 1.274 961 W CB -0.517 28.802 29.460 -0.235 0.000 1.138 961 W HN 0.262 nan 8.180 nan 0.000 0.515 962 Y N 0.008 120.319 120.300 0.018 0.000 2.293 962 Y HA -0.097 4.453 4.550 -0.001 0.000 0.291 962 Y C 1.730 177.481 175.900 -0.248 0.000 1.137 962 Y CA 0.436 58.489 58.100 -0.078 0.000 1.202 962 Y CB -1.090 37.442 38.460 0.121 0.000 0.990 962 Y HN -0.374 nan 8.280 nan 0.000 0.537 966 N N -0.093 118.364 118.700 -0.404 0.000 2.254 966 N HA 0.283 5.023 4.740 -0.001 0.000 0.190 966 N C 0.499 175.892 175.510 -0.194 0.000 1.107 966 N CA 1.171 53.990 53.050 -0.386 0.000 0.869 966 N CB 1.200 39.178 38.487 -0.849 0.000 0.983 966 N HN 0.644 nan 8.380 nan 0.000 0.487 967 C N 0.493 119.735 119.300 -0.097 0.000 3.245 967 C HA 0.357 4.817 4.460 -0.001 0.000 0.254 967 C C 1.983 177.065 174.990 0.153 0.000 1.931 967 C CA -0.562 58.478 59.018 0.037 0.000 1.726 967 C CB -1.004 26.880 27.740 0.240 0.000 3.348 967 C HN 0.303 nan 8.230 nan 0.000 0.458 968 L N 1.943 123.205 121.223 0.064 0.000 2.191 968 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 968 L C 2.505 179.470 176.870 0.158 0.000 1.103 968 L CA 1.897 56.824 54.840 0.146 0.000 0.769 968 L CB -0.177 41.872 42.059 -0.017 0.000 0.908 968 L HN 0.535 nan 8.230 nan 0.000 0.438 969 D N -1.176 119.268 120.400 0.073 0.000 2.218 969 D HA -0.263 4.376 4.640 -0.001 0.000 0.204 969 D C 1.603 178.097 176.300 0.324 0.000 0.976 969 D CA 1.565 55.632 54.000 0.111 0.000 0.853 969 D CB -0.252 40.537 40.800 -0.019 0.000 0.939 969 D HN 0.304 nan 8.370 nan 0.000 0.481 970 Y N -0.032 120.352 120.300 0.140 0.000 2.462 970 Y HA 0.354 4.904 4.550 -0.001 0.000 0.253 970 Y C 0.547 176.579 175.900 0.218 0.000 1.095 970 Y CA -0.725 57.466 58.100 0.152 0.000 1.283 970 Y CB 0.874 39.401 38.460 0.111 0.000 1.138 970 Y HN -0.197 nan 8.280 nan 0.000 0.522 971 V N -0.335 119.825 119.914 0.410 0.000 2.686 971 V HA 0.630 4.749 4.120 -0.001 0.000 0.306 971 V C 0.389 176.583 176.094 0.167 0.000 1.065 971 V CA -0.347 62.137 62.300 0.306 0.000 0.894 971 V CB 1.505 33.528 31.823 0.334 0.000 1.004 971 V HN 0.049 nan 8.190 nan 0.000 0.424 972 A N 3.286 126.143 122.820 0.063 0.000 2.108 972 A HA 0.404 4.724 4.320 -0.001 0.000 0.206 972 A C 0.200 177.592 177.584 -0.320 0.000 1.212 972 A CA 0.597 52.630 52.037 -0.006 0.000 0.843 972 A CB 0.248 19.270 19.000 0.035 0.000 0.902 972 A HN 0.670 nan 8.150 nan 0.000 0.477 973 Y N -1.007 119.019 120.300 -0.457 0.000 2.364 973 Y HA 0.631 5.181 4.550 -0.001 0.000 0.340 973 Y C -0.491 174.985 175.900 -0.706 0.000 0.975 973 Y CA -0.885 56.826 58.100 -0.647 0.000 1.089 973 Y CB 1.282 39.060 38.460 -1.137 0.000 1.192 973 Y HN 0.168 nan 8.280 nan 0.000 0.454 977 L N 1.038 122.417 121.223 0.261 0.000 2.319 977 L HA 0.481 4.821 4.340 -0.001 0.000 0.281 977 L C 0.362 177.452 176.870 0.367 0.000 1.005 977 L CA -0.576 54.473 54.840 0.349 0.000 0.828 977 L CB 1.799 44.070 42.059 0.353 0.000 1.227 977 L HN 0.592 nan 8.230 nan 0.000 0.415 978 S N 1.734 117.664 115.700 0.383 0.000 3.631 978 S HA -0.134 4.335 4.470 -0.001 0.000 0.366 978 S C 0.193 174.967 174.600 0.290 0.000 0.993 978 S CA 0.696 59.114 58.200 0.364 0.000 1.167 978 S CB -1.034 62.411 63.200 0.408 0.000 0.909 978 S HN 1.083 nan 8.310 nan 0.000 0.478 979 G N 0.715 109.728 108.800 0.354 0.000 2.759 979 G HA2 0.570 4.530 3.960 -0.001 0.000 0.297 979 G HA3 0.570 4.530 3.960 -0.001 0.000 0.297 979 G C -1.284 173.956 174.900 0.567 0.000 1.434 979 G CA -0.422 44.896 45.100 0.363 0.000 0.980 979 G HN 0.275 nan 8.290 nan 0.000 0.531 980 D N -0.354 120.324 120.400 0.463 0.000 2.384 980 D HA 0.372 5.012 4.640 -0.001 0.000 0.250 980 D C -1.053 175.411 176.300 0.273 0.000 1.029 980 D CA -0.833 53.358 54.000 0.320 0.000 0.990 980 D CB 2.008 42.933 40.800 0.208 0.000 1.175 980 D HN 0.200 nan 8.370 nan 0.000 0.532 981 Y N 0.502 120.560 120.300 -0.404 0.000 2.404 981 Y HA 0.210 4.759 4.550 -0.001 0.000 0.344 981 Y C -0.290 175.727 175.900 0.196 0.000 0.995 981 Y CA -1.524 56.441 58.100 -0.225 0.000 1.201 981 Y CB 0.554 38.603 38.460 -0.684 0.000 1.151 981 Y HN 0.379 nan 8.280 nan 0.000 0.517 982 W N 5.259 126.566 121.300 0.012 0.000 3.391 982 W HA 0.037 4.697 4.660 -0.001 0.000 0.275 982 W C -0.433 175.959 176.519 -0.212 0.000 1.318 982 W CA -0.491 56.820 57.345 -0.057 0.000 1.665 982 W CB -1.170 28.352 29.460 0.103 0.000 1.078 982 W HN 0.517 nan 8.180 nan 0.000 0.732 983 Y N 1.455 121.348 120.300 -0.678 0.000 2.700 983 Y HA 0.559 5.108 4.550 -0.001 0.000 0.333 983 Y C 0.572 176.178 175.900 -0.490 0.000 1.036 983 Y CA 0.012 57.720 58.100 -0.654 0.000 1.287 983 Y CB -0.068 37.703 38.460 -1.149 0.000 1.132 983 Y HN 0.016 nan 8.280 nan 0.000 0.510 984 G N 3.736 112.184 108.800 -0.587 0.000 2.326 984 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.413 984 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.413 984 G C -0.623 174.079 174.900 -0.331 0.000 1.444 984 G CA -0.952 43.862 45.100 -0.478 0.000 1.002 984 G HN 0.385 nan 8.290 nan 0.000 0.649 985 N N -0.477 118.062 118.700 -0.268 0.000 2.230 985 N HA 0.270 5.010 4.740 -0.001 0.000 0.202 985 N C 0.521 175.924 175.510 -0.177 0.000 1.119 985 N CA 0.936 53.858 53.050 -0.213 0.000 0.851 985 N CB 1.089 39.468 38.487 -0.181 0.000 0.990 985 N HN 0.911 nan 8.380 nan 0.000 0.497 986 S N -0.427 115.168 115.700 -0.174 0.000 2.565 986 S HA 0.424 4.894 4.470 -0.001 0.000 0.269 986 S C -2.427 172.092 174.600 -0.135 0.000 1.153 986 S CA -1.072 57.046 58.200 -0.137 0.000 0.835 986 S CB 1.952 65.084 63.200 -0.113 0.000 1.122 986 S HN -0.294 nan 8.310 nan 0.000 0.462 987 P HA -0.045 nan 4.420 nan 0.000 0.219 987 P C 1.019 178.265 177.300 -0.090 0.000 1.146 987 P CA 1.243 64.280 63.100 -0.104 0.000 0.808 987 P CB 0.070 31.720 31.700 -0.083 0.000 0.779 988 Q N -0.303 119.451 119.800 -0.078 0.000 2.079 988 Q HA -0.139 4.200 4.340 -0.001 0.000 0.200 988 Q C 1.800 177.758 176.000 -0.069 0.000 0.974 988 Q CA 1.525 57.290 55.803 -0.063 0.000 0.840 988 Q CB -1.081 27.625 28.738 -0.053 0.000 0.898 988 Q HN 0.262 nan 8.270 nan 0.000 0.430 989 D N 0.428 120.771 120.400 -0.094 0.000 2.123 989 D HA -0.153 4.486 4.640 -0.001 0.000 0.196 989 D C 1.527 177.786 176.300 -0.068 0.000 0.992 989 D CA 1.215 55.153 54.000 -0.103 0.000 0.833 989 D CB -0.078 40.614 40.800 -0.181 0.000 0.954 989 D HN 0.238 nan 8.370 nan 0.000 0.455 990 K N 0.556 120.899 120.400 -0.094 0.000 2.002 990 K HA -0.032 4.287 4.320 -0.001 0.000 0.209 990 K C 2.207 178.821 176.600 0.022 0.000 1.048 990 K CA 1.299 57.564 56.287 -0.037 0.000 0.930 990 K CB -0.193 32.242 32.500 -0.109 0.000 0.714 990 K HN 0.057 nan 8.250 nan 0.000 0.438 991 A N 2.026 124.815 122.820 -0.051 0.000 1.902 991 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 991 A C 1.798 179.342 177.584 -0.067 0.000 1.181 991 A CA 1.730 53.731 52.037 -0.061 0.000 0.623 991 A CB -0.549 18.423 19.000 -0.047 0.000 0.818 991 A HN 0.240 nan 8.150 nan 0.000 0.443 992 N N 0.020 118.688 118.700 -0.053 0.000 2.223 992 N HA -0.118 4.621 4.740 -0.001 0.000 0.185 992 N C 1.966 177.438 175.510 -0.064 0.000 1.016 992 N CA 1.431 54.440 53.050 -0.069 0.000 0.863 992 N CB -0.502 37.960 38.487 -0.043 0.000 0.983 992 N HN 0.510 nan 8.380 nan 0.000 0.429 993 S N 0.671 116.381 115.700 0.017 0.000 2.368 993 S HA 0.012 4.482 4.470 -0.001 0.000 0.225 993 S C 1.959 176.505 174.600 -0.090 0.000 1.030 993 S CA 0.590 58.820 58.200 0.050 0.000 0.999 993 S CB -0.166 63.204 63.200 0.284 0.000 0.844 993 S HN 0.222 nan 8.310 nan 0.000 0.459 994 I N 1.572 122.072 120.570 -0.117 0.000 2.202 994 I HA -0.118 4.052 4.170 -0.001 0.000 0.242 994 I C 2.879 178.802 176.117 -0.324 0.000 1.091 994 I CA 1.079 62.238 61.300 -0.234 0.000 1.368 994 I CB -0.584 37.311 38.000 -0.176 0.000 1.058 994 I HN 0.396 nan 8.210 nan 0.000 0.410 995 A N 0.597 123.190 122.820 -0.378 0.000 1.908 995 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 995 A C 2.190 179.526 177.584 -0.412 0.000 1.181 995 A CA 1.856 53.473 52.037 -0.700 0.000 0.627 995 A CB -0.636 17.904 19.000 -0.766 0.000 0.818 995 A HN 0.462 nan 8.150 nan 0.000 0.445 996 E N -0.288 119.766 120.200 -0.243 0.000 2.110 996 E HA -0.095 4.255 4.350 -0.001 0.000 0.193 996 E C 2.286 178.787 176.600 -0.165 0.000 0.988 996 E CA 0.932 57.242 56.400 -0.150 0.000 0.804 996 E CB -0.297 29.345 29.700 -0.097 0.000 0.745 996 E HN 0.632 nan 8.360 nan 0.000 0.458 997 A N 1.053 123.744 122.820 -0.216 0.000 1.933 997 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 997 A C 2.163 179.603 177.584 -0.239 0.000 1.175 997 A CA 1.046 52.946 52.037 -0.229 0.000 0.628 997 A CB -0.515 18.315 19.000 -0.284 0.000 0.814 997 A HN 0.135 nan 8.150 nan 0.000 0.444 998 I N 0.074 120.458 120.570 -0.311 0.000 2.202 998 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 998 I C 2.141 178.169 176.117 -0.148 0.000 1.091 998 I CA 1.155 62.254 61.300 -0.334 0.000 1.368 998 I CB -0.447 37.253 38.000 -0.499 0.000 1.058 998 I HN 0.282 nan 8.210 nan 0.000 0.410 999 N N 1.098 119.746 118.700 -0.087 0.000 2.069 999 N HA -0.181 4.558 4.740 -0.001 0.000 0.191 999 N C 1.883 177.364 175.510 -0.049 0.000 1.031 999 N CA 1.378 54.412 53.050 -0.028 0.000 0.852 999 N CB -0.411 38.075 38.487 -0.002 0.000 1.018 999 N HN 0.322 nan 8.380 nan 0.000 0.423 1000 R N 0.450 120.907 120.500 -0.072 0.000 2.120 1000 R HA -0.050 4.289 4.340 -0.001 0.000 0.234 1000 R C 2.248 178.513 176.300 -0.058 0.000 1.123 1000 R CA 1.463 57.525 56.100 -0.064 0.000 0.975 1000 R CB -0.346 29.907 30.300 -0.079 0.000 0.866 1000 R HN 0.378 nan 8.270 nan 0.000 0.446 1001 S N -0.684 114.973 115.700 -0.073 0.000 2.453 1001 S HA -0.007 4.462 4.470 -0.001 0.000 0.231 1001 S C 1.665 176.254 174.600 -0.019 0.000 1.005 1001 S CA 0.808 58.979 58.200 -0.050 0.000 0.949 1001 S CB 0.091 63.253 63.200 -0.064 0.000 0.774 1001 S HN 0.528 nan 8.310 nan 0.000 0.510 1002 G N 0.866 109.653 108.800 -0.021 0.000 2.189 1002 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.267 1002 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.267 1002 G C 0.039 174.946 174.900 0.012 0.000 0.975 1002 G CA 0.533 45.630 45.100 -0.005 0.000 0.644 1002 G HN 0.583 nan 8.290 nan 0.000 0.537 1003 L N 1.486 122.728 121.223 0.030 0.000 2.467 1003 L HA 0.462 4.802 4.340 -0.001 0.000 0.270 1003 L C 1.546 178.467 176.870 0.084 0.000 1.205 1003 L CA 0.202 55.086 54.840 0.074 0.000 0.828 1003 L CB 0.902 43.053 42.059 0.152 0.000 1.101 1003 L HN 0.446 nan 8.230 nan 0.000 0.479 1004 S N 1.186 116.898 115.700 0.020 0.000 2.645 1004 S HA 0.188 4.658 4.470 -0.001 0.000 0.266 1004 S C 0.717 175.201 174.600 -0.194 0.000 1.258 1004 S CA -0.674 57.494 58.200 -0.054 0.000 0.990 1004 S CB 0.992 64.145 63.200 -0.077 0.000 0.967 1004 S HN 0.599 nan 8.310 nan 0.000 0.556 1005 K N 0.133 120.359 120.400 -0.290 0.000 2.442 1005 K HA 0.042 4.362 4.320 -0.001 0.000 0.198 1005 K C 1.271 177.416 176.600 -0.759 0.000 1.044 1005 K CA 0.604 56.525 56.287 -0.610 0.000 0.948 1005 K CB -0.077 32.218 32.500 -0.343 0.000 0.762 1005 K HN 0.353 nan 8.250 nan 0.000 0.472 1006 R N 0.809 121.028 120.500 -0.468 0.000 2.334 1006 R HA 0.063 4.403 4.340 -0.001 0.000 0.220 1006 R C 0.311 176.398 176.300 -0.355 0.000 0.917 1006 R CA 0.446 56.341 56.100 -0.341 0.000 1.073 1006 R CB 0.177 30.424 30.300 -0.088 0.000 1.056 1006 R HN 0.336 nan 8.270 nan 0.000 0.506 1007 E N -0.370 119.493 120.200 -0.563 0.000 2.630 1007 E HA 0.101 4.450 4.350 -0.001 0.000 0.218 1007 E C -0.918 175.505 176.600 -0.296 0.000 0.977 1007 E CA -0.136 56.107 56.400 -0.261 0.000 1.038 1007 E CB 0.695 30.358 29.700 -0.063 0.000 1.051 1007 E HN 0.190 nan 8.360 nan 0.000 0.487 1008 Y N -2.055 117.807 120.300 -0.729 0.000 2.552 1008 Y HA 0.660 5.210 4.550 -0.001 0.000 0.337 1008 Y C -1.281 173.958 175.900 -1.101 0.000 1.094 1008 Y CA -1.787 55.981 58.100 -0.554 0.000 1.028 1008 Y CB 0.882 39.243 38.460 -0.164 0.000 1.321 1008 Y HN -0.258 nan 8.280 nan 0.000 0.456 1009 F N 1.353 121.198 119.950 -0.174 0.000 2.588 1009 F HA 0.650 5.176 4.527 -0.001 0.000 0.314 1009 F C -1.189 174.634 175.800 0.037 0.000 1.134 1009 F CA -1.156 56.609 58.000 -0.392 0.000 0.961 1009 F CB 2.460 40.834 39.000 -1.043 0.000 1.239 1009 F HN 0.430 nan 8.300 nan 0.000 0.448 1010 V N 3.702 123.843 119.914 0.379 0.000 2.407 1010 V HA 0.380 4.500 4.120 -0.001 0.000 0.291 1010 V C -1.303 175.263 176.094 0.787 0.000 1.018 1010 V CA -0.696 61.939 62.300 0.559 0.000 0.842 1010 V CB 1.843 33.899 31.823 0.389 0.000 0.996 1010 V HN 0.559 nan 8.190 nan 0.000 0.426 1011 F N 5.129 125.499 119.950 0.699 0.000 2.434 1011 F HA 0.803 5.329 4.527 -0.001 0.000 0.367 1011 F C 0.375 176.453 175.800 0.464 0.000 1.093 1011 F CA -0.941 57.464 58.000 0.674 0.000 1.085 1011 F CB 0.804 40.287 39.000 0.804 0.000 1.322 1011 F HN 0.569 nan 8.300 nan 0.000 0.452 1012 A N 3.732 126.922 122.820 0.617 0.000 2.279 1012 A HA 0.963 5.282 4.320 -0.001 0.000 0.303 1012 A C -0.834 177.088 177.584 0.562 0.000 1.108 1012 A CA 0.092 52.447 52.037 0.529 0.000 0.830 1012 A CB 0.797 20.063 19.000 0.444 0.000 1.106 1012 A HN 1.235 nan 8.150 nan 0.000 0.493 1013 A N -0.115 122.969 122.820 0.441 0.000 2.604 1013 A HA 0.847 5.166 4.320 -0.001 0.000 0.295 1013 A C -0.420 177.183 177.584 0.033 0.000 1.067 1013 A CA 0.228 52.327 52.037 0.103 0.000 0.683 1013 A CB 1.389 20.346 19.000 -0.072 0.000 1.281 1013 A HN 1.747 nan 8.150 nan 0.000 0.407 1014 T N -0.964 113.370 114.554 -0.366 0.000 2.661 1014 T HA 0.682 5.031 4.350 -0.001 0.000 0.305 1014 T C -0.282 174.154 174.700 -0.441 0.000 1.441 1014 T CA 0.254 62.241 62.100 -0.189 0.000 0.999 1014 T CB 1.265 70.179 68.868 0.076 0.000 1.650 1014 T HN 1.934 nan 8.240 nan 0.000 0.489 1015 G N 0.431 109.155 108.800 -0.126 0.000 2.432 1015 G HA2 0.490 4.449 3.960 -0.001 0.000 0.331 1015 G HA3 0.490 4.449 3.960 -0.001 0.000 0.331 1015 G C 1.087 175.904 174.900 -0.138 0.000 1.170 1015 G CA 0.260 45.248 45.100 -0.186 0.000 0.943 1015 G HN 1.001 nan 8.290 nan 0.000 0.483 1016 S N -0.217 115.406 115.700 -0.128 0.000 2.474 1016 S HA -0.035 4.434 4.470 -0.001 0.000 0.235 1016 S C 0.934 175.624 174.600 0.151 0.000 0.997 1016 S CA 1.068 59.330 58.200 0.102 0.000 0.949 1016 S CB 0.117 63.358 63.200 0.068 0.000 0.766 1016 S HN 0.490 nan 8.310 nan 0.000 0.517 1017 E N 1.203 121.441 120.200 0.062 0.000 2.499 1017 E HA 0.240 4.590 4.350 -0.001 0.000 0.199 1017 E C -0.758 175.918 176.600 0.127 0.000 1.016 1017 E CA -0.057 56.389 56.400 0.077 0.000 0.933 1017 E CB 0.173 29.889 29.700 0.027 0.000 1.050 1017 E HN 0.510 nan 8.360 nan 0.000 0.462 1018 D N 1.073 121.582 120.400 0.182 0.000 2.280 1018 D HA 0.093 4.733 4.640 -0.001 0.000 0.236 1018 D C 1.339 177.797 176.300 0.263 0.000 1.082 1018 D CA -0.532 53.626 54.000 0.264 0.000 0.834 1018 D CB 0.983 41.969 40.800 0.311 0.000 1.100 1018 D HN -0.171 nan 8.370 nan 0.000 0.486 1019 I N 3.353 124.038 120.570 0.192 0.000 2.423 1019 I HA -0.238 3.932 4.170 -0.001 0.000 0.254 1019 I C 2.258 178.493 176.117 0.197 0.000 1.151 1019 I CA 0.809 62.194 61.300 0.142 0.000 1.421 1019 I CB -1.364 36.667 38.000 0.051 0.000 1.079 1019 I HN 0.489 nan 8.210 nan 0.000 0.431 1020 A N -0.095 122.888 122.820 0.272 0.000 2.024 1020 A HA -0.274 4.046 4.320 -0.001 0.000 0.220 1020 A C 2.269 180.070 177.584 0.361 0.000 1.164 1020 A CA 1.127 53.351 52.037 0.311 0.000 0.643 1020 A CB -0.955 18.273 19.000 0.379 0.000 0.806 1020 A HN 0.434 nan 8.150 nan 0.000 0.451 1021 Y N 0.769 121.195 120.300 0.209 0.000 2.207 1021 Y HA -0.205 4.345 4.550 -0.001 0.000 0.287 1021 Y C 2.680 178.674 175.900 0.157 0.000 1.156 1021 Y CA 0.707 58.935 58.100 0.213 0.000 1.182 1021 Y CB -1.037 37.511 38.460 0.147 0.000 0.979 1021 Y HN 0.361 nan 8.280 nan 0.000 0.521 1022 A N 0.437 123.375 122.820 0.197 0.000 1.908 1022 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 1022 A C 1.485 179.109 177.584 0.067 0.000 1.181 1022 A CA 1.365 53.432 52.037 0.050 0.000 0.627 1022 A CB -0.608 18.407 19.000 0.025 0.000 0.818 1022 A HN 0.437 nan 8.150 nan 0.000 0.445 1026 P HA -0.122 nan 4.420 nan 0.000 0.218 1026 P C 1.151 178.418 177.300 -0.055 0.000 1.149 1026 P CA 1.275 64.357 63.100 -0.029 0.000 0.817 1026 P CB 0.073 31.749 31.700 -0.040 0.000 0.785 1027 Q N -0.504 119.246 119.800 -0.082 0.000 2.079 1027 Q HA -0.142 4.198 4.340 -0.001 0.000 0.200 1027 Q C 1.932 177.869 176.000 -0.105 0.000 0.974 1027 Q CA 1.310 57.036 55.803 -0.129 0.000 0.840 1027 Q CB -0.345 28.268 28.738 -0.210 0.000 0.898 1027 Q HN 0.079 nan 8.270 nan 0.000 0.430 1028 I N 1.430 121.932 120.570 -0.113 0.000 2.179 1028 I HA -0.245 3.925 4.170 -0.001 0.000 0.242 1028 I C 2.256 178.397 176.117 0.040 0.000 1.088 1028 I CA 1.360 62.638 61.300 -0.036 0.000 1.357 1028 I CB -1.234 36.552 38.000 -0.357 0.000 1.051 1028 I HN 0.313 nan 8.210 nan 0.000 0.409 1029 E N 1.105 121.295 120.200 -0.016 0.000 2.085 1029 E HA -0.087 4.263 4.350 -0.001 0.000 0.194 1029 E C 1.323 177.937 176.600 0.023 0.000 0.994 1029 E CA 0.778 57.175 56.400 -0.005 0.000 0.801 1029 E CB -0.303 29.387 29.700 -0.016 0.000 0.743 1029 E HN 0.449 nan 8.360 nan 0.000 0.453 1033 A N 1.448 124.368 122.820 0.165 0.000 2.167 1033 A HA 0.180 4.500 4.320 -0.001 0.000 0.214 1033 A C 0.758 178.432 177.584 0.149 0.000 1.151 1033 A CA 0.413 52.525 52.037 0.124 0.000 0.735 1033 A CB -0.329 18.715 19.000 0.074 0.000 0.802 1033 A HN 0.102 nan 8.150 nan 0.000 0.467 1034 L N 0.262 121.611 121.223 0.210 0.000 2.417 1034 L HA 0.178 4.517 4.340 -0.001 0.000 0.268 1034 L C -1.052 175.959 176.870 0.235 0.000 1.158 1034 L CA -1.605 53.382 54.840 0.245 0.000 0.819 1034 L CB 0.553 42.790 42.059 0.298 0.000 1.112 1034 L HN 0.099 nan 8.230 nan 0.000 0.458 1035 P HA -0.104 nan 4.420 nan 0.000 0.233 1035 P C 0.801 178.049 177.300 -0.087 0.000 1.167 1035 P CA 1.165 64.270 63.100 0.008 0.000 0.770 1035 P CB 0.069 31.704 31.700 -0.109 0.000 0.837 1036 H N -1.282 117.707 119.070 -0.136 0.000 2.524 1036 H HA 0.126 4.682 4.556 -0.001 0.000 0.282 1036 H C 0.213 175.234 175.328 -0.512 0.000 1.016 1036 H CA 0.665 56.502 56.048 -0.350 0.000 1.270 1036 H CB -0.575 28.827 29.762 -0.600 0.000 1.394 1036 H HN 0.147 nan 8.280 nan 0.000 0.568 1037 F N 0.518 120.577 119.950 0.181 0.000 2.520 1037 F HA 0.307 4.833 4.527 -0.001 0.000 0.322 1037 F C -0.517 175.415 175.800 0.220 0.000 1.103 1037 F CA -1.377 56.724 58.000 0.169 0.000 0.926 1037 F CB 1.607 40.670 39.000 0.105 0.000 1.154 1037 F HN -0.156 nan 8.300 nan 0.000 0.453 1038 D N 2.210 122.845 120.400 0.392 0.000 2.414 1038 D HA 0.100 4.739 4.640 -0.001 0.000 0.232 1038 D C -1.078 175.475 176.300 0.421 0.000 1.070 1038 D CA -0.265 53.928 54.000 0.321 0.000 0.839 1038 D CB 1.004 41.909 40.800 0.175 0.000 1.079 1038 D HN 0.402 nan 8.370 nan 0.000 0.521 1039 Y N 2.506 122.996 120.300 0.316 0.000 2.436 1039 Y HA 0.377 4.926 4.550 -0.001 0.000 0.343 1039 Y C 0.156 176.192 175.900 0.226 0.000 1.008 1039 Y CA 0.551 58.816 58.100 0.276 0.000 1.241 1039 Y CB 0.593 39.158 38.460 0.175 0.000 1.153 1039 Y HN 0.284 nan 8.280 nan 0.000 0.521 1040 T N 2.292 116.737 114.554 -0.182 0.000 3.013 1040 T HA 0.111 4.460 4.350 -0.001 0.000 0.359 1040 T C 0.176 174.733 174.700 -0.238 0.000 1.845 1040 T CA -0.145 61.872 62.100 -0.138 0.000 1.075 1040 T CB -0.178 68.702 68.868 0.020 0.000 1.727 1040 T HN 0.540 nan 8.240 nan 0.000 0.503 1041 S N 1.348 116.673 115.700 -0.626 0.000 2.593 1041 S HA 0.164 4.633 4.470 -0.001 0.000 0.217 1041 S C 0.456 174.795 174.600 -0.435 0.000 0.966 1041 S CA 0.163 57.836 58.200 -0.879 0.000 0.914 1041 S CB -0.033 62.281 63.200 -1.476 0.000 0.776 1041 S HN 0.688 nan 8.310 nan 0.000 0.523 1042 D N 1.359 121.630 120.400 -0.216 0.000 2.453 1042 D HA 0.158 4.798 4.640 -0.001 0.000 0.223 1042 D C -0.219 175.931 176.300 -0.249 0.000 1.183 1042 D CA -0.860 52.991 54.000 -0.249 0.000 0.933 1042 D CB -0.280 40.453 40.800 -0.113 0.000 1.038 1042 D HN 0.093 nan 8.370 nan 0.000 0.513 1043 F N 1.330 120.923 119.950 -0.594 0.000 2.771 1043 F HA -0.060 4.467 4.527 -0.001 0.000 0.299 1043 F C 2.487 178.119 175.800 -0.280 0.000 1.177 1043 F CA 0.227 58.085 58.000 -0.235 0.000 1.450 1043 F CB -0.909 38.095 39.000 0.006 0.000 1.114 1043 F HN 0.353 nan 8.300 nan 0.000 0.587 1044 S N -1.151 114.298 115.700 -0.418 0.000 2.562 1044 S HA -0.002 4.468 4.470 -0.001 0.000 0.221 1044 S C 1.516 176.140 174.600 0.040 0.000 0.975 1044 S CA 0.343 58.521 58.200 -0.038 0.000 0.918 1044 S CB -0.072 63.177 63.200 0.082 0.000 0.772 1044 S HN 0.401 nan 8.310 nan 0.000 0.531 1045 K N -0.108 120.311 120.400 0.033 0.000 2.474 1045 K HA 0.383 4.703 4.320 -0.001 0.000 0.202 1045 K C 0.960 177.621 176.600 0.102 0.000 1.248 1045 K CA 0.425 56.750 56.287 0.064 0.000 0.946 1045 K CB 1.125 33.653 32.500 0.045 0.000 1.102 1045 K HN 0.384 nan 8.250 nan 0.000 0.541 1046 G N 1.160 110.064 108.800 0.174 0.000 2.815 1046 G HA2 0.181 4.141 3.960 -0.001 0.000 0.305 1046 G HA3 0.181 4.141 3.960 -0.001 0.000 0.305 1046 G C -1.100 173.974 174.900 0.291 0.000 1.277 1046 G CA -0.384 44.833 45.100 0.195 0.000 0.795 1046 G HN 0.128 nan 8.290 nan 0.000 0.528 1047 N N -1.831 117.029 118.700 0.267 0.000 2.162 1047 N HA 0.264 5.003 4.740 -0.001 0.000 0.232 1047 N C -0.973 174.729 175.510 0.320 0.000 1.361 1047 N CA -0.226 52.847 53.050 0.038 0.000 0.786 1047 N CB 0.709 38.934 38.487 -0.436 0.000 1.290 1047 N HN 0.392 nan 8.380 nan 0.000 0.505 1048 F N 1.137 121.295 119.950 0.347 0.000 2.605 1048 F HA 0.639 5.165 4.527 -0.001 0.000 0.320 1048 F C -2.160 173.680 175.800 0.067 0.000 1.159 1048 F CA -1.360 56.806 58.000 0.277 0.000 0.999 1048 F CB 1.098 40.246 39.000 0.248 0.000 1.258 1048 F HN -0.003 nan 8.300 nan 0.000 0.464 1049 Y N 6.019 126.112 120.300 -0.346 0.000 2.581 1049 Y HA 0.624 5.174 4.550 -0.001 0.000 0.337 1049 Y C -2.278 173.384 175.900 -0.397 0.000 1.108 1049 Y CA -1.701 55.920 58.100 -0.798 0.000 1.033 1049 Y CB 1.749 39.669 38.460 -0.901 0.000 1.318 1049 Y HN 0.451 nan 8.280 nan 0.000 0.459 1050 F N 6.985 126.356 119.950 -0.965 0.000 2.577 1050 F HA 0.490 5.016 4.527 -0.001 0.000 0.344 1050 F C -2.024 173.332 175.800 -0.740 0.000 1.145 1050 F CA -1.359 56.299 58.000 -0.571 0.000 0.996 1050 F CB 0.840 39.653 39.000 -0.310 0.000 1.248 1050 F HN 0.471 nan 8.300 nan 0.000 0.447 1051 L N 7.156 128.050 121.223 -0.548 0.000 2.265 1051 L HA 0.692 5.032 4.340 -0.001 0.000 0.288 1051 L C -1.351 175.083 176.870 -0.726 0.000 1.058 1051 L CA -0.405 54.151 54.840 -0.473 0.000 0.809 1051 L CB 0.938 43.013 42.059 0.026 0.000 1.179 1051 L HN 0.392 nan 8.230 nan 0.000 0.429 1052 V N 5.506 124.985 119.914 -0.725 0.000 2.378 1052 V HA 0.528 4.648 4.120 -0.001 0.000 0.288 1052 V C 0.378 176.173 176.094 -0.499 0.000 1.016 1052 V CA -0.571 61.254 62.300 -0.792 0.000 0.840 1052 V CB 1.321 32.609 31.823 -0.892 0.000 0.994 1052 V HN 0.885 nan 8.190 nan 0.000 0.431 1053 A N 7.766 130.245 122.820 -0.569 0.000 2.302 1053 A HA 0.707 5.027 4.320 -0.001 0.000 0.295 1053 A C -2.530 174.816 177.584 -0.397 0.000 1.235 1053 A CA -1.483 50.202 52.037 -0.587 0.000 0.876 1053 A CB 0.128 18.490 19.000 -1.065 0.000 1.133 1053 A HN 0.617 nan 8.150 nan 0.000 0.533 1054 P HA 0.286 nan 4.420 nan 0.000 0.267 1054 P C 1.103 178.322 177.300 -0.134 0.000 1.209 1054 P CA 1.611 64.641 63.100 -0.116 0.000 0.763 1054 P CB 0.908 32.596 31.700 -0.020 0.000 0.816 1055 G N 2.302 111.029 108.800 -0.122 0.000 2.205 1055 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.261 1055 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.261 1055 G C 0.434 175.154 174.900 -0.300 0.000 0.980 1055 G CA 0.032 45.058 45.100 -0.123 0.000 0.632 1055 G HN 0.848 nan 8.290 nan 0.000 0.533 1056 A N 0.647 123.171 122.820 -0.493 0.000 2.388 1056 A HA 0.734 5.054 4.320 -0.001 0.000 0.257 1056 A C 0.874 178.211 177.584 -0.413 0.000 1.095 1056 A CA 1.190 52.644 52.037 -0.971 0.000 0.791 1056 A CB 0.365 18.904 19.000 -0.768 0.000 1.029 1056 A HN 1.656 nan 8.150 nan 0.000 0.489 1057 T N -0.730 113.656 114.554 -0.279 0.000 2.923 1057 T HA 0.410 4.760 4.350 -0.001 0.000 0.281 1057 T C 0.037 174.943 174.700 0.345 0.000 0.995 1057 T CA -0.338 61.861 62.100 0.165 0.000 0.985 1057 T CB 0.578 69.627 68.868 0.301 0.000 1.114 1057 T HN 0.646 nan 8.240 nan 0.000 0.548 1058 H N 0.189 119.436 119.070 0.295 0.000 3.198 1058 H HA 0.403 4.959 4.556 -0.001 0.000 0.255 1058 H C -1.424 174.187 175.328 0.472 0.000 1.729 1058 H CA -0.187 56.085 56.048 0.374 0.000 1.495 1058 H CB -0.445 29.501 29.762 0.307 0.000 1.807 1058 H HN 0.574 nan 8.280 nan 0.000 0.554 1059 W N 4.583 125.917 121.300 0.057 0.000 3.573 1059 W HA 0.149 4.808 4.660 -0.001 0.000 0.306 1059 W C -0.988 175.377 176.519 -0.258 0.000 1.227 1059 W CA -1.915 55.435 57.345 0.007 0.000 1.212 1059 W CB 0.032 29.587 29.460 0.158 0.000 1.331 1059 W HN 0.463 nan 8.180 nan 0.000 0.524 1060 W N 3.187 124.120 121.300 -0.612 0.000 2.341 1060 W HA -0.078 4.582 4.660 -0.000 0.000 0.283 1060 W C 2.271 178.087 176.519 -1.172 0.000 1.215 1060 W CA 1.975 58.806 57.345 -0.857 0.000 1.211 1060 W CB -0.298 28.848 29.460 -0.523 0.000 1.131 1060 W HN 0.720 nan 8.180 nan 0.000 0.552 1061 G N -0.860 106.739 108.800 -2.001 0.000 2.442 1061 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.219 1061 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.219 1061 G C 0.963 175.154 174.900 -1.182 0.000 1.141 1061 G CA 1.197 44.993 45.100 -2.175 0.000 0.763 1061 G HN 0.297 nan 8.290 nan 0.000 0.554 1062 Y N -0.178 119.693 120.300 -0.714 0.000 2.301 1062 Y HA 0.117 4.666 4.550 -0.001 0.000 0.295 1062 Y C 2.931 178.385 175.900 -0.742 0.000 1.119 1062 Y CA 0.278 58.162 58.100 -0.360 0.000 1.162 1062 Y CB -0.408 37.925 38.460 -0.212 0.000 1.046 1062 Y HN 0.016 nan 8.280 nan 0.000 0.538 1063 V N 1.881 121.289 119.914 -0.844 0.000 2.490 1063 V HA -0.310 3.810 4.120 -0.001 0.000 0.250 1063 V C 2.361 178.123 176.094 -0.554 0.000 1.061 1063 V CA 2.166 63.782 62.300 -1.140 0.000 1.064 1063 V CB -0.786 30.224 31.823 -1.355 0.000 0.670 1063 V HN 0.451 nan 8.190 nan 0.000 0.461 1064 R N -0.153 120.145 120.500 -0.335 0.000 2.127 1064 R HA -0.209 4.131 4.340 -0.001 0.000 0.238 1064 R C 2.021 178.175 176.300 -0.243 0.000 1.134 1064 R CA 2.003 57.969 56.100 -0.224 0.000 0.975 1064 R CB -0.843 29.239 30.300 -0.363 0.000 0.865 1064 R HN 0.544 nan 8.270 nan 0.000 0.447 1065 H N -0.183 118.857 119.070 -0.051 0.000 2.462 1065 H HA -0.039 4.517 4.556 -0.001 0.000 0.292 1065 H C 1.646 177.170 175.328 0.326 0.000 1.049 1065 H CA 1.068 57.204 56.048 0.147 0.000 1.334 1065 H CB -0.181 29.700 29.762 0.198 0.000 1.404 1065 H HN 0.248 nan 8.280 nan 0.000 0.544 1066 Y N 0.889 121.354 120.300 0.275 0.000 2.181 1066 Y HA -0.137 4.413 4.550 -0.001 0.000 0.288 1066 Y C 2.696 178.604 175.900 0.012 0.000 1.146 1066 Y CA 0.162 58.365 58.100 0.171 0.000 1.164 1066 Y CB -0.976 37.550 38.460 0.110 0.000 0.982 1066 Y HN 0.124 nan 8.280 nan 0.000 0.515 1067 I N -1.446 119.215 120.570 0.150 0.000 2.252 1067 I HA -0.333 3.837 4.170 -0.001 0.000 0.245 1067 I C 2.346 178.437 176.117 -0.042 0.000 1.102 1067 I CA 1.474 62.771 61.300 -0.005 0.000 1.385 1067 I CB -0.634 37.404 38.000 0.063 0.000 1.064 1067 I HN 0.097 nan 8.210 nan 0.000 0.414 1068 Y N 2.239 122.511 120.300 -0.046 0.000 2.165 1068 Y HA -0.326 4.224 4.550 -0.001 0.000 0.286 1068 Y C 2.096 177.968 175.900 -0.048 0.000 1.155 1068 Y CA 1.847 59.931 58.100 -0.027 0.000 1.164 1068 Y CB -0.426 38.062 38.460 0.048 0.000 0.978 1068 Y HN 0.213 nan 8.280 nan 0.000 0.513 1069 D N -0.267 120.071 120.400 -0.104 0.000 2.123 1069 D HA -0.071 4.569 4.640 -0.001 0.000 0.200 1069 D C 2.178 178.277 176.300 -0.334 0.000 0.976 1069 D CA 1.536 55.410 54.000 -0.210 0.000 0.831 1069 D CB -0.453 40.350 40.800 0.006 0.000 0.974 1069 D HN 0.467 nan 8.370 nan 0.000 0.469 1070 A N 0.196 122.678 122.820 -0.563 0.000 1.943 1070 A HA 0.042 4.362 4.320 -0.001 0.000 0.213 1070 A C 2.019 179.022 177.584 -0.967 0.000 1.181 1070 A CA 0.201 51.542 52.037 -1.159 0.000 0.653 1070 A CB -0.509 17.525 19.000 -1.610 0.000 0.833 1070 A HN 0.155 nan 8.150 nan 0.000 0.451 1071 L N 0.556 121.285 121.223 -0.822 0.000 2.079 1071 L HA -0.048 4.292 4.340 -0.001 0.000 0.210 1071 L C -1.038 175.470 176.870 -0.602 0.000 1.081 1071 L CA 2.094 56.406 54.840 -0.880 0.000 0.752 1071 L CB -1.023 40.657 42.059 -0.630 0.000 0.896 1071 L HN 0.169 nan 8.230 nan 0.000 0.433 1072 P HA -0.155 nan 4.420 nan 0.000 0.228 1072 P C 0.711 177.544 177.300 -0.778 0.000 1.151 1072 P CA 1.248 64.035 63.100 -0.522 0.000 0.770 1072 P CB -0.111 31.333 31.700 -0.427 0.000 0.786 1073 Y N -2.539 117.440 120.300 -0.536 0.000 2.523 1073 Y HA 0.104 4.653 4.550 -0.001 0.000 0.279 1073 Y C 1.008 176.981 175.900 0.121 0.000 1.139 1073 Y CA 0.075 58.086 58.100 -0.149 0.000 1.296 1073 Y CB -0.335 38.191 38.460 0.111 0.000 1.045 1073 Y HN -0.158 nan 8.280 nan 0.000 0.538 1074 F N -0.547 119.095 119.950 -0.513 0.000 2.377 1074 F HA 0.277 4.804 4.527 -0.001 0.000 0.328 1074 F C 0.290 175.254 175.800 -1.393 0.000 1.094 1074 F CA -1.774 55.523 58.000 -1.172 0.000 1.093 1074 F CB 0.248 38.220 39.000 -1.713 0.000 1.214 1074 F HN -0.025 nan 8.300 nan 0.000 0.518 1075 F N -0.321 118.868 119.950 -1.269 0.000 2.746 1075 F HA -0.262 4.264 4.527 -0.001 0.000 0.315 1075 F C 1.378 176.913 175.800 -0.443 0.000 0.666 1075 F CA 0.303 57.844 58.000 -0.764 0.000 1.381 1075 F CB -2.206 36.519 39.000 -0.458 0.000 1.739 1075 F HN 0.628 nan 8.300 nan 0.000 0.322 1076 H N -0.512 118.594 119.070 0.060 0.000 2.547 1076 H HA 0.156 4.712 4.556 -0.001 0.000 0.272 1076 H C 0.853 176.316 175.328 0.224 0.000 0.971 1076 H CA 0.669 56.835 56.048 0.196 0.000 1.245 1076 H CB 0.290 30.161 29.762 0.181 0.000 1.440 1076 H HN 0.232 nan 8.280 nan 0.000 0.540 1077 E N 1.791 122.147 120.200 0.261 0.000 2.324 1077 E HA 0.041 4.391 4.350 -0.001 0.000 0.271 1077 E C 1.043 177.713 176.600 0.117 0.000 1.028 1077 E CA -0.152 56.369 56.400 0.201 0.000 0.890 1077 E CB 1.033 30.806 29.700 0.122 0.000 1.004 1077 E HN 0.279 nan 8.360 nan 0.000 0.431 1078 L N 1.189 122.470 121.223 0.095 0.000 4.001 1078 L HA -0.297 4.043 4.340 -0.001 0.000 0.413 1078 L C 0.877 177.666 176.870 -0.135 0.000 1.185 1078 L CA 0.637 55.474 54.840 -0.006 0.000 0.963 1078 L CB -1.593 40.453 42.059 -0.022 0.000 1.976 1078 L HN 0.618 nan 8.230 nan 0.000 0.939 1079 E N -0.738 119.441 120.200 -0.034 0.000 2.408 1079 E HA 0.073 4.422 4.350 -0.001 0.000 0.259 1079 E C 0.648 177.096 176.600 -0.254 0.000 1.110 1079 E CA -0.462 55.883 56.400 -0.092 0.000 0.929 1079 E CB 0.532 30.334 29.700 0.169 0.000 0.971 1079 E HN 0.268 nan 8.360 nan 0.000 0.438 1080 H N 0.151 119.158 119.070 -0.105 0.000 2.553 1080 H HA 0.070 4.626 4.556 -0.001 0.000 0.265 1080 H C 0.175 175.341 175.328 -0.270 0.000 0.964 1080 H CA 0.202 56.143 56.048 -0.178 0.000 1.156 1080 H CB 0.052 29.706 29.762 -0.180 0.000 1.411 1080 H HN 0.448 nan 8.280 nan 0.000 0.558 1081 H N 0.215 119.267 119.070 -0.029 0.000 2.547 1081 H HA 0.067 4.623 4.556 -0.001 0.000 0.362 1081 H C -0.033 175.193 175.328 -0.169 0.000 1.181 1081 H CA -0.088 55.845 56.048 -0.192 0.000 1.376 1081 H CB 1.199 30.590 29.762 -0.619 0.000 1.488 1081 H HN 0.314 nan 8.280 nan 0.000 0.583 1082 H N 1.777 120.808 119.070 -0.065 0.000 2.818 1082 H HA 0.226 4.782 4.556 -0.001 0.000 0.269 1082 H C -0.668 174.682 175.328 0.037 0.000 1.277 1082 H CA -0.303 55.742 56.048 -0.004 0.000 1.290 1082 H CB -0.247 29.527 29.762 0.020 0.000 1.479 1082 H HN 0.571 nan 8.280 nan 0.000 0.507 1083 H N 2.913 122.090 119.070 0.179 0.000 2.747 1083 H HA 0.239 4.794 4.556 -0.001 0.000 0.371 1083 H C -0.648 174.627 175.328 -0.088 0.000 1.161 1083 H CA -1.012 54.955 56.048 -0.135 0.000 1.167 1083 H CB 1.798 31.405 29.762 -0.258 0.000 1.732 1083 H HN 0.672 nan 8.280 nan 0.000 0.544 1084 H N 2.125 121.022 119.070 -0.287 0.000 2.551 1084 H HA 0.240 4.795 4.556 -0.001 0.000 0.321 1084 H C -0.315 174.764 175.328 -0.414 0.000 1.028 1084 H CA -0.823 55.082 56.048 -0.239 0.000 1.215 1084 H CB 0.882 30.569 29.762 -0.124 0.000 1.414 1084 H HN 0.499 nan 8.280 nan 0.000 0.480 1085 H N 0.000 119.104 119.070 0.056 0.000 2.539 1085 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 1085 H CA 0.000 55.943 56.048 -0.174 0.000 1.023 1085 H CB 0.000 29.539 29.762 -0.372 0.000 1.292 1085 H HN 0.000 nan 8.280 nan 0.000 0.496