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 3fy7_1_B DATA FIRST_RESID -16 DATA SEQUENCE HHHHHSXXXX XXXXXXXXXX XKLQLFVKAS EDGESVGHCP SCQRLFMVLL DATA SEQUENCE LKGVPFTLTT VDXXXXXXXX XXXXXGSQLP ILLYDSDAKT DTLQIEDFLE DATA SEQUENCE ETLGPPDFPS LAPRYRESNT AGNDVFHKFS AFIKNPVPAQ DEALYQQLLR DATA SEQUENCE ALARLDSYLR APLEHELAGE PQLRESRRRF LDGDRLTLAD CSLLPKLHIV DATA SEQUENCE DTVCAHFRQA PIPAELRGVR RYLDSAMQEK EFKYTCPHSA EILAAYR 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 -16 H HA 0.000 nan 4.556 nan 0.000 0.296 -16 H C 0.000 175.343 175.328 0.025 0.000 0.993 -16 H CA 0.000 56.068 56.048 0.033 0.000 1.023 -16 H CB 0.000 29.774 29.762 0.020 0.000 1.292 -15 H N 4.566 123.568 119.070 -0.114 0.000 2.623 -15 H HA 0.256 4.818 4.556 0.009 0.000 0.299 -15 H C -0.932 174.232 175.328 -0.272 0.000 1.052 -15 H CA -0.558 55.221 56.048 -0.449 0.000 1.231 -15 H CB 0.631 30.091 29.762 -0.504 0.000 1.389 -15 H HN 0.673 nan 8.280 nan 0.000 0.469 -14 H N 5.415 124.154 119.070 -0.552 0.000 2.582 -14 H HA 0.109 4.671 4.556 0.009 0.000 0.345 -14 H C -0.893 174.270 175.328 -0.275 0.000 1.104 -14 H CA -0.397 55.416 56.048 -0.393 0.000 1.390 -14 H CB 0.858 30.429 29.762 -0.320 0.000 1.461 -14 H HN 0.793 nan 8.280 nan 0.000 0.551 -13 H N 5.230 124.035 119.070 -0.443 0.000 2.679 -13 H HA 0.199 4.760 4.556 0.009 0.000 0.360 -13 H C -1.734 173.399 175.328 -0.326 0.000 1.105 -13 H CA -0.728 55.112 56.048 -0.346 0.000 1.196 -13 H CB 1.656 31.322 29.762 -0.161 0.000 1.636 -13 H HN 0.802 nan 8.280 nan 0.000 0.531 -12 H N 3.204 121.890 119.070 -0.639 0.000 3.096 -12 H HA 0.444 5.005 4.556 0.009 0.000 0.335 -12 H C -1.752 173.392 175.328 -0.307 0.000 0.990 -12 H CA 0.121 55.845 56.048 -0.539 0.000 1.393 -12 H CB 1.562 31.009 29.762 -0.525 0.000 1.742 -12 H HN 0.923 nan 8.280 nan 0.000 0.501 6 L N 2.023 123.271 121.223 0.041 0.000 2.341 6 L HA 0.478 4.823 4.340 0.009 0.000 0.278 6 L C -0.778 176.161 176.870 0.116 0.000 1.005 6 L CA -0.470 54.446 54.840 0.128 0.000 0.818 6 L CB 1.925 44.108 42.059 0.208 0.000 1.259 6 L HN 0.531 nan 8.230 nan 0.000 0.418 7 Q N 3.606 123.456 119.800 0.084 0.000 2.290 7 Q HA 0.469 4.814 4.340 0.009 0.000 0.269 7 Q C -1.827 174.145 176.000 -0.047 0.000 1.016 7 Q CA -0.802 54.984 55.803 -0.028 0.000 0.754 7 Q CB 2.292 30.963 28.738 -0.111 0.000 1.247 7 Q HN 0.509 nan 8.270 nan 0.000 0.451 8 L N 4.716 125.884 121.223 -0.091 0.000 2.280 8 L HA 0.538 4.884 4.340 0.009 0.000 0.287 8 L C -1.652 175.108 176.870 -0.183 0.000 1.023 8 L CA -0.045 54.763 54.840 -0.054 0.000 0.819 8 L CB 0.692 42.727 42.059 -0.039 0.000 1.212 8 L HN 0.547 nan 8.230 nan 0.000 0.420 9 F N 5.431 125.386 119.950 0.009 0.000 2.411 9 F HA 0.594 5.126 4.527 0.008 0.000 0.350 9 F C 0.369 176.161 175.800 -0.012 0.000 1.114 9 F CA -0.303 57.699 58.000 0.003 0.000 1.135 9 F CB 1.388 40.395 39.000 0.011 0.000 1.120 9 F HN 0.366 nan 8.300 nan 0.000 0.495 10 V N 0.150 120.136 119.914 0.119 0.000 3.130 10 V HA 0.611 4.737 4.120 0.009 0.000 0.310 10 V C -0.674 175.461 176.094 0.068 0.000 1.158 10 V CA -1.633 60.707 62.300 0.065 0.000 1.029 10 V CB 1.736 33.559 31.823 -0.000 0.000 1.057 10 V HN 0.565 nan 8.190 nan 0.000 0.436 11 K N 2.183 122.617 120.400 0.057 0.000 2.451 11 K HA 0.615 4.940 4.320 0.009 0.000 0.280 11 K C 0.114 176.747 176.600 0.054 0.000 1.020 11 K CA 0.965 57.288 56.287 0.059 0.000 1.008 11 K CB 0.510 33.047 32.500 0.061 0.000 0.917 11 K HN 1.338 nan 8.250 nan 0.000 0.478 12 A N 3.419 126.270 122.820 0.052 0.000 2.271 12 A HA 0.441 4.766 4.320 0.009 0.000 0.288 12 A C -0.227 177.388 177.584 0.052 0.000 1.094 12 A CA -0.242 51.822 52.037 0.045 0.000 0.828 12 A CB 0.270 19.291 19.000 0.035 0.000 1.091 12 A HN 0.966 nan 8.150 nan 0.000 0.493 13 S N -0.375 115.353 115.700 0.047 0.000 2.598 13 S HA 0.052 4.527 4.470 0.009 0.000 0.256 13 S C 1.006 175.628 174.600 0.037 0.000 1.350 13 S CA 0.495 58.724 58.200 0.048 0.000 0.984 13 S CB 0.460 63.682 63.200 0.036 0.000 0.930 13 S HN 0.829 nan 8.310 nan 0.000 0.577 14 E N 1.043 121.263 120.200 0.033 0.000 2.058 14 E HA -0.256 4.099 4.350 0.009 0.000 0.194 14 E C 1.346 177.954 176.600 0.013 0.000 0.997 14 E CA 1.776 58.190 56.400 0.023 0.000 0.801 14 E CB -0.388 29.323 29.700 0.019 0.000 0.746 14 E HN 0.892 nan 8.360 nan 0.000 0.450 15 D N -1.301 119.103 120.400 0.006 0.000 2.363 15 D HA -0.027 4.618 4.640 0.009 0.000 0.220 15 D C 1.344 177.647 176.300 0.005 0.000 0.994 15 D CA 1.121 55.122 54.000 0.001 0.000 0.890 15 D CB 0.066 40.861 40.800 -0.008 0.000 0.906 15 D HN 0.396 nan 8.370 nan 0.000 0.530 16 G N 0.394 109.200 108.800 0.011 0.000 2.176 16 G HA2 -0.282 3.683 3.960 0.009 0.000 0.253 16 G HA3 -0.282 3.683 3.960 0.009 0.000 0.253 16 G C 0.925 175.837 174.900 0.020 0.000 0.979 16 G CA 0.291 45.399 45.100 0.013 0.000 0.641 16 G HN 0.357 nan 8.290 nan 0.000 0.530 17 E N 0.262 120.474 120.200 0.021 0.000 2.442 17 E HA 0.208 4.563 4.350 0.009 0.000 0.195 17 E C 1.478 178.106 176.600 0.047 0.000 1.030 17 E CA 1.203 57.623 56.400 0.034 0.000 0.869 17 E CB 0.467 30.179 29.700 0.019 0.000 0.857 17 E HN 0.876 nan 8.360 nan 0.000 0.505 18 S N -1.207 114.509 115.700 0.027 0.000 2.929 18 S HA 0.427 4.902 4.470 0.009 0.000 0.311 18 S C -0.085 174.524 174.600 0.014 0.000 1.213 18 S CA -0.669 57.531 58.200 -0.001 0.000 0.908 18 S CB 0.952 64.138 63.200 -0.024 0.000 1.287 18 S HN -0.086 nan 8.310 nan 0.000 0.594 19 V N 0.200 120.121 119.914 0.013 0.000 2.686 19 V HA 0.782 4.907 4.120 0.009 0.000 0.295 19 V C 0.807 176.940 176.094 0.064 0.000 1.055 19 V CA 0.256 62.583 62.300 0.045 0.000 1.050 19 V CB 0.017 31.888 31.823 0.080 0.000 0.984 19 V HN 1.230 nan 8.190 nan 0.000 0.482 20 G N 1.460 110.306 108.800 0.076 0.000 2.671 20 G HA2 0.434 4.399 3.960 0.009 0.000 0.275 20 G HA3 0.434 4.399 3.960 0.009 0.000 0.275 20 G C -0.622 174.364 174.900 0.143 0.000 1.368 20 G CA -0.810 44.356 45.100 0.110 0.000 1.044 20 G HN 1.181 nan 8.290 nan 0.000 0.543 21 H N -2.242 116.882 119.070 0.089 0.000 2.848 21 H HA 0.380 4.941 4.556 0.008 0.000 0.341 21 H C -0.370 175.019 175.328 0.101 0.000 1.060 21 H CA 0.503 56.618 56.048 0.112 0.000 1.444 21 H CB 0.673 30.516 29.762 0.135 0.000 1.446 21 H HN 0.556 nan 8.280 nan 0.000 0.583 22 C N 8.895 127.884 119.300 -0.517 0.000 2.691 22 C HA 0.055 4.520 4.460 0.009 0.000 0.370 22 C C -2.126 172.735 174.990 -0.215 0.000 0.872 22 C CA -0.728 58.099 59.018 -0.319 0.000 1.244 22 C CB -0.492 27.194 27.740 -0.090 0.000 1.507 22 C HN 0.831 nan 8.230 nan 0.000 0.503 23 P HA -0.055 nan 4.420 nan 0.000 0.220 23 P C 1.510 178.754 177.300 -0.092 0.000 1.148 23 P CA 1.448 64.463 63.100 -0.142 0.000 0.803 23 P CB 0.260 31.830 31.700 -0.218 0.000 0.782 24 S N -0.728 114.924 115.700 -0.079 0.000 2.387 24 S HA -0.098 4.377 4.470 0.009 0.000 0.226 24 S C 2.111 176.706 174.600 -0.009 0.000 1.026 24 S CA 1.147 59.325 58.200 -0.038 0.000 0.972 24 S CB -1.119 62.068 63.200 -0.022 0.000 0.814 24 S HN 0.236 nan 8.310 nan 0.000 0.477 25 C N 1.450 120.747 119.300 -0.005 0.000 2.432 25 C HA -0.106 4.359 4.460 0.009 0.000 0.277 25 C C 2.828 177.867 174.990 0.081 0.000 1.249 25 C CA 0.833 59.870 59.018 0.031 0.000 1.725 25 C CB -1.283 26.474 27.740 0.029 0.000 2.028 25 C HN 0.650 nan 8.230 nan 0.000 0.477 26 Q N 0.885 120.719 119.800 0.057 0.000 2.084 26 Q HA -0.219 4.126 4.340 0.009 0.000 0.202 26 Q C 2.516 178.541 176.000 0.041 0.000 0.978 26 Q CA 1.450 57.291 55.803 0.062 0.000 0.844 26 Q CB -0.275 28.442 28.738 -0.036 0.000 0.898 26 Q HN 0.651 nan 8.270 nan 0.000 0.426 27 R N 0.082 120.591 120.500 0.015 0.000 2.112 27 R HA -0.195 4.150 4.340 0.009 0.000 0.242 27 R C 2.184 178.490 176.300 0.009 0.000 1.137 27 R CA 1.945 58.048 56.100 0.005 0.000 0.944 27 R CB -0.369 29.926 30.300 -0.008 0.000 0.857 27 R HN 0.356 nan 8.270 nan 0.000 0.435 28 L N -0.454 120.782 121.223 0.021 0.000 2.179 28 L HA -0.074 4.271 4.340 0.009 0.000 0.208 28 L C 2.463 179.342 176.870 0.016 0.000 1.096 28 L CA 0.855 55.693 54.840 -0.003 0.000 0.779 28 L CB -0.494 41.558 42.059 -0.011 0.000 0.922 28 L HN 0.268 nan 8.230 nan 0.000 0.443 29 F N 0.588 120.467 119.950 -0.118 0.000 2.126 29 F HA -0.323 4.208 4.527 0.008 0.000 0.299 29 F C 2.558 178.273 175.800 -0.141 0.000 1.096 29 F CA 1.248 59.173 58.000 -0.124 0.000 1.255 29 F CB 0.105 39.080 39.000 -0.041 0.000 0.997 29 F HN 0.033 nan 8.300 nan 0.000 0.479 30 M N -0.371 119.234 119.600 0.008 0.000 2.132 30 M HA -0.212 4.273 4.480 0.009 0.000 0.263 30 M C 1.963 178.214 176.300 -0.081 0.000 1.065 30 M CA 1.283 56.520 55.300 -0.105 0.000 1.122 30 M CB -0.372 32.177 32.600 -0.084 0.000 1.365 30 M HN 0.027 nan 8.290 nan 0.000 0.411 31 V N 0.749 120.619 119.914 -0.072 0.000 2.343 31 V HA -0.266 3.859 4.120 0.009 0.000 0.247 31 V C 2.247 178.255 176.094 -0.143 0.000 1.051 31 V CA 1.610 63.855 62.300 -0.091 0.000 1.036 31 V CB -0.687 31.086 31.823 -0.083 0.000 0.654 31 V HN 0.463 nan 8.190 nan 0.000 0.451 32 L N -0.899 120.172 121.223 -0.252 0.000 2.046 32 L HA -0.189 4.156 4.340 0.009 0.000 0.208 32 L C 2.419 179.137 176.870 -0.253 0.000 1.077 32 L CA 1.505 56.048 54.840 -0.496 0.000 0.747 32 L CB -0.527 40.766 42.059 -1.277 0.000 0.896 32 L HN 0.295 nan 8.230 nan 0.000 0.432 33 L N -0.619 120.556 121.223 -0.080 0.000 2.027 33 L HA -0.231 4.115 4.340 0.009 0.000 0.206 33 L C 2.514 179.403 176.870 0.032 0.000 1.074 33 L CA 1.183 56.067 54.840 0.074 0.000 0.745 33 L CB -0.431 41.612 42.059 -0.026 0.000 0.898 33 L HN 0.243 nan 8.230 nan 0.000 0.433 34 L N -0.393 120.819 121.223 -0.019 0.000 2.127 34 L HA -0.219 4.126 4.340 0.009 0.000 0.211 34 L C 2.570 179.461 176.870 0.035 0.000 1.089 34 L CA 0.983 55.821 54.840 -0.004 0.000 0.757 34 L CB -0.501 41.541 42.059 -0.028 0.000 0.899 34 L HN 0.242 nan 8.230 nan 0.000 0.434 35 K N 0.185 120.606 120.400 0.035 0.000 2.288 35 K HA 0.023 4.348 4.320 0.009 0.000 0.201 35 K C 1.369 178.111 176.600 0.236 0.000 1.048 35 K CA 0.893 57.244 56.287 0.107 0.000 0.956 35 K CB -0.366 32.133 32.500 -0.002 0.000 0.746 35 K HN 0.382 nan 8.250 nan 0.000 0.461 36 G N 1.758 110.673 108.800 0.191 0.000 2.249 36 G HA2 -0.240 3.725 3.960 0.009 0.000 0.273 36 G HA3 -0.240 3.725 3.960 0.009 0.000 0.273 36 G C 0.001 175.103 174.900 0.336 0.000 1.036 36 G CA 0.535 45.771 45.100 0.227 0.000 0.824 36 G HN 0.229 nan 8.290 nan 0.000 0.504 37 V N 1.539 121.668 119.914 0.359 0.000 2.481 37 V HA 0.645 4.770 4.120 0.009 0.000 0.286 37 V C -1.573 174.776 176.094 0.426 0.000 1.042 37 V CA -2.047 60.489 62.300 0.395 0.000 0.928 37 V CB 1.526 33.420 31.823 0.118 0.000 0.986 37 V HN 0.198 nan 8.190 nan 0.000 0.462 38 P HA 0.216 nan 4.420 nan 0.000 0.267 38 P C -1.161 176.308 177.300 0.282 0.000 1.205 38 P CA 0.469 63.696 63.100 0.212 0.000 0.765 38 P CB 0.055 31.829 31.700 0.123 0.000 0.828 39 F N -1.086 118.886 119.950 0.037 0.000 2.686 39 F HA 0.613 5.146 4.527 0.010 0.000 0.311 39 F C -1.019 174.807 175.800 0.044 0.000 1.128 39 F CA -1.043 56.974 58.000 0.028 0.000 0.946 39 F CB 0.969 39.987 39.000 0.030 0.000 1.336 39 F HN -0.012 nan 8.300 nan 0.000 0.457 40 T N 2.943 117.527 114.554 0.050 0.000 2.795 40 T HA 0.552 4.907 4.350 0.009 0.000 0.282 40 T C -1.102 173.581 174.700 -0.027 0.000 0.980 40 T CA -0.376 61.667 62.100 -0.095 0.000 1.012 40 T CB 1.395 70.185 68.868 -0.130 0.000 0.936 40 T HN 0.720 nan 8.240 nan 0.000 0.457 41 L N 3.788 124.966 121.223 -0.075 0.000 2.287 41 L HA 0.550 4.896 4.340 0.009 0.000 0.287 41 L C -0.334 176.467 176.870 -0.115 0.000 1.022 41 L CA 0.017 54.798 54.840 -0.099 0.000 0.814 41 L CB 1.220 43.170 42.059 -0.182 0.000 1.217 41 L HN 0.569 nan 8.230 nan 0.000 0.420 42 T N 2.932 117.356 114.554 -0.217 0.000 2.772 42 T HA 0.420 4.775 4.350 0.009 0.000 0.288 42 T C -0.050 174.593 174.700 -0.094 0.000 0.994 42 T CA -0.457 61.529 62.100 -0.190 0.000 0.951 42 T CB 0.940 69.574 68.868 -0.391 0.000 0.933 42 T HN 0.737 nan 8.240 nan 0.000 0.447 43 T N 0.377 114.910 114.554 -0.035 0.000 2.913 43 T HA 0.681 5.036 4.350 0.009 0.000 0.287 43 T C -0.194 174.525 174.700 0.033 0.000 1.008 43 T CA -0.695 61.412 62.100 0.012 0.000 1.067 43 T CB 0.935 69.822 68.868 0.033 0.000 0.996 43 T HN 0.284 nan 8.240 nan 0.000 0.513 44 V N 2.361 122.312 119.914 0.061 0.000 2.525 44 V HA 0.331 4.457 4.120 0.009 0.000 0.299 44 V C -0.364 175.757 176.094 0.044 0.000 1.034 44 V CA -0.994 61.347 62.300 0.069 0.000 0.863 44 V CB 1.595 33.484 31.823 0.111 0.000 0.999 44 V HN 0.939 nan 8.190 nan 0.000 0.423 60 S N 0.793 116.480 115.700 -0.022 0.000 2.572 60 S HA 0.468 4.943 4.470 0.009 0.000 0.262 60 S C -0.024 174.566 174.600 -0.016 0.000 1.375 60 S CA 0.374 58.560 58.200 -0.023 0.000 0.996 60 S CB 0.655 63.833 63.200 -0.037 0.000 0.892 60 S HN 0.608 nan 8.310 nan 0.000 0.562 61 Q N -0.480 119.314 119.800 -0.011 0.000 2.482 61 Q HA 0.470 4.815 4.340 0.009 0.000 0.286 61 Q C -1.367 174.636 176.000 0.006 0.000 1.007 61 Q CA -0.766 55.036 55.803 -0.001 0.000 0.801 61 Q CB 1.185 29.929 28.738 0.009 0.000 1.455 61 Q HN 0.445 nan 8.270 nan 0.000 0.398 62 L N 2.522 123.754 121.223 0.016 0.000 2.439 62 L HA 0.396 4.741 4.340 0.009 0.000 0.269 62 L C -1.853 175.034 176.870 0.029 0.000 1.179 62 L CA -1.654 53.206 54.840 0.033 0.000 0.828 62 L CB -0.133 41.954 42.059 0.046 0.000 1.106 62 L HN 0.393 nan 8.230 nan 0.000 0.467 63 P HA 0.358 nan 4.420 nan 0.000 0.276 63 P C -0.897 176.441 177.300 0.064 0.000 1.244 63 P CA -0.215 62.920 63.100 0.059 0.000 0.801 63 P CB 1.319 33.046 31.700 0.045 0.000 1.006 64 I N 1.205 121.845 120.570 0.116 0.000 2.545 64 I HA 0.301 4.476 4.170 0.009 0.000 0.292 64 I C -0.299 175.935 176.117 0.195 0.000 1.040 64 I CA -1.179 60.188 61.300 0.111 0.000 1.068 64 I CB 2.145 40.174 38.000 0.049 0.000 1.251 64 I HN 0.172 nan 8.210 nan 0.000 0.424 65 L N 6.813 128.113 121.223 0.128 0.000 2.295 65 L HA 0.549 4.894 4.340 0.009 0.000 0.285 65 L C -1.203 175.765 176.870 0.165 0.000 1.035 65 L CA -0.354 54.574 54.840 0.147 0.000 0.806 65 L CB 1.449 43.564 42.059 0.095 0.000 1.214 65 L HN 0.494 nan 8.230 nan 0.000 0.426 66 L N 5.865 127.223 121.223 0.226 0.000 2.265 66 L HA 0.406 4.751 4.340 0.009 0.000 0.289 66 L C -1.523 175.464 176.870 0.194 0.000 1.033 66 L CA -0.091 54.868 54.840 0.200 0.000 0.814 66 L CB 0.947 43.166 42.059 0.268 0.000 1.203 66 L HN 0.646 nan 8.230 nan 0.000 0.423 67 Y N 5.888 126.204 120.300 0.027 0.000 2.356 67 Y HA 0.349 4.904 4.550 0.009 0.000 0.334 67 Y C 0.697 176.618 175.900 0.035 0.000 0.958 67 Y CA -0.183 57.942 58.100 0.041 0.000 1.196 67 Y CB 0.341 38.798 38.460 -0.005 0.000 1.137 67 Y HN 0.919 nan 8.280 nan 0.000 0.485 68 D N 1.335 121.573 120.400 -0.269 0.000 3.771 68 D HA -0.327 4.318 4.640 0.009 0.000 0.145 68 D C 1.117 177.398 176.300 -0.031 0.000 0.892 68 D CA 2.250 56.151 54.000 -0.166 0.000 1.080 68 D CB -1.126 39.573 40.800 -0.169 0.000 0.498 68 D HN 0.549 nan 8.370 nan 0.000 0.499 69 S N 0.488 116.188 115.700 -0.001 0.000 2.575 69 S HA 0.094 4.569 4.470 0.009 0.000 0.215 69 S C -0.162 174.458 174.600 0.034 0.000 0.966 69 S CA -0.009 58.203 58.200 0.021 0.000 0.911 69 S CB 0.240 63.447 63.200 0.013 0.000 0.780 69 S HN 0.284 nan 8.310 nan 0.000 0.514 70 D N 2.772 123.206 120.400 0.056 0.000 2.317 70 D HA 0.589 5.234 4.640 0.009 0.000 0.234 70 D C -0.414 175.904 176.300 0.030 0.000 1.112 70 D CA -0.131 53.894 54.000 0.041 0.000 0.840 70 D CB 1.407 42.239 40.800 0.054 0.000 1.078 70 D HN 0.344 nan 8.370 nan 0.000 0.486 71 A N 3.171 125.991 122.820 -0.000 0.000 2.289 71 A HA 0.420 4.745 4.320 0.009 0.000 0.298 71 A C 0.105 177.661 177.584 -0.046 0.000 1.208 71 A CA -0.650 51.384 52.037 -0.005 0.000 0.845 71 A CB 0.496 19.488 19.000 -0.015 0.000 1.125 71 A HN 0.376 nan 8.150 nan 0.000 0.517 72 K N 1.853 122.223 120.400 -0.050 0.000 2.307 72 K HA 0.384 4.709 4.320 0.009 0.000 0.263 72 K C 0.457 177.035 176.600 -0.037 0.000 0.973 72 K CA -0.303 55.934 56.287 -0.084 0.000 0.846 72 K CB 1.784 34.188 32.500 -0.160 0.000 1.100 72 K HN 0.696 nan 8.250 nan 0.000 0.438 73 T N 0.104 114.636 114.554 -0.037 0.000 3.015 73 T HA -0.009 4.346 4.350 0.009 0.000 0.250 73 T C -0.080 174.613 174.700 -0.013 0.000 1.057 73 T CA 0.328 62.415 62.100 -0.020 0.000 1.066 73 T CB 0.100 68.953 68.868 -0.026 0.000 0.959 73 T HN 0.578 nan 8.240 nan 0.000 0.488 74 D N 0.560 120.948 120.400 -0.019 0.000 2.249 74 D HA 0.363 5.009 4.640 0.009 0.000 0.246 74 D C 1.238 177.536 176.300 -0.004 0.000 1.114 74 D CA -0.021 53.973 54.000 -0.010 0.000 0.854 74 D CB 1.609 42.402 40.800 -0.011 0.000 1.132 74 D HN -0.044 nan 8.370 nan 0.000 0.461 75 T N 2.993 117.549 114.554 0.003 0.000 2.635 75 T HA -0.202 4.153 4.350 0.009 0.000 0.267 75 T C 1.681 176.384 174.700 0.005 0.000 1.040 75 T CA 0.878 62.981 62.100 0.005 0.000 1.156 75 T CB -0.222 68.648 68.868 0.005 0.000 0.863 75 T HN 0.355 nan 8.240 nan 0.000 0.430 76 L N 1.169 122.395 121.223 0.005 0.000 2.046 76 L HA -0.048 4.297 4.340 0.009 0.000 0.208 76 L C 2.589 179.464 176.870 0.009 0.000 1.077 76 L CA 1.799 56.642 54.840 0.006 0.000 0.747 76 L CB -0.893 41.169 42.059 0.005 0.000 0.896 76 L HN 0.278 nan 8.230 nan 0.000 0.432 77 Q N -0.477 119.325 119.800 0.004 0.000 2.096 77 Q HA -0.235 4.110 4.340 0.009 0.000 0.204 77 Q C 2.277 178.294 176.000 0.027 0.000 0.982 77 Q CA 2.402 58.207 55.803 0.003 0.000 0.850 77 Q CB -0.219 28.505 28.738 -0.023 0.000 0.901 77 Q HN 0.647 nan 8.270 nan 0.000 0.422 78 I N 0.721 121.303 120.570 0.021 0.000 2.179 78 I HA -0.269 3.906 4.170 0.009 0.000 0.242 78 I C 2.567 178.736 176.117 0.087 0.000 1.088 78 I CA 1.560 62.894 61.300 0.057 0.000 1.357 78 I CB -0.358 37.661 38.000 0.031 0.000 1.051 78 I HN 0.358 nan 8.210 nan 0.000 0.409 79 E N 1.026 121.247 120.200 0.034 0.000 2.058 79 E HA -0.281 4.075 4.350 0.009 0.000 0.194 79 E C 1.638 178.239 176.600 0.002 0.000 0.997 79 E CA 1.817 58.222 56.400 0.007 0.000 0.801 79 E CB 0.042 29.739 29.700 -0.003 0.000 0.746 79 E HN 0.421 nan 8.360 nan 0.000 0.450 80 D N -0.147 120.266 120.400 0.020 0.000 2.178 80 D HA -0.148 4.498 4.640 0.009 0.000 0.202 80 D C 1.647 177.956 176.300 0.016 0.000 0.974 80 D CA 0.619 54.625 54.000 0.010 0.000 0.841 80 D CB -0.382 40.429 40.800 0.018 0.000 0.953 80 D HN 0.224 nan 8.370 nan 0.000 0.478 81 F N 1.720 121.609 119.950 -0.100 0.000 2.075 81 F HA -0.154 4.378 4.527 0.008 0.000 0.297 81 F C 2.133 177.836 175.800 -0.162 0.000 1.113 81 F CA 1.201 59.115 58.000 -0.144 0.000 1.218 81 F CB -0.516 38.378 39.000 -0.176 0.000 0.984 81 F HN -0.142 nan 8.300 nan 0.000 0.472 82 L N 0.059 121.139 121.223 -0.237 0.000 1.989 82 L HA -0.235 4.110 4.340 0.009 0.000 0.211 82 L C 2.520 179.197 176.870 -0.322 0.000 1.071 82 L CA 1.973 56.601 54.840 -0.352 0.000 0.749 82 L CB -0.944 41.012 42.059 -0.172 0.000 0.890 82 L HN 0.187 nan 8.230 nan 0.000 0.431 83 E N 0.449 120.534 120.200 -0.191 0.000 2.085 83 E HA -0.284 4.071 4.350 0.009 0.000 0.194 83 E C 2.065 178.572 176.600 -0.155 0.000 0.994 83 E CA 1.718 58.034 56.400 -0.139 0.000 0.801 83 E CB -0.068 29.584 29.700 -0.080 0.000 0.743 83 E HN 0.422 nan 8.360 nan 0.000 0.453 84 E N -0.965 119.125 120.200 -0.183 0.000 2.122 84 E HA -0.107 4.248 4.350 0.009 0.000 0.190 84 E C 1.709 178.172 176.600 -0.230 0.000 0.977 84 E CA 1.515 57.817 56.400 -0.163 0.000 0.820 84 E CB -0.063 29.569 29.700 -0.113 0.000 0.770 84 E HN 0.408 nan 8.360 nan 0.000 0.462 85 T N -1.477 112.822 114.554 -0.426 0.000 3.057 85 T HA 0.132 4.488 4.350 0.009 0.000 0.254 85 T C 0.853 175.333 174.700 -0.366 0.000 1.094 85 T CA -0.131 61.697 62.100 -0.452 0.000 1.088 85 T CB 0.045 68.416 68.868 -0.828 0.000 0.934 85 T HN -0.010 nan 8.240 nan 0.000 0.497 86 L N 1.775 122.762 121.223 -0.393 0.000 2.384 86 L HA 0.749 5.094 4.340 0.009 0.000 0.261 86 L C 0.427 177.225 176.870 -0.119 0.000 1.024 86 L CA -0.838 53.733 54.840 -0.448 0.000 0.899 86 L CB 1.270 42.854 42.059 -0.791 0.000 1.243 86 L HN 0.329 nan 8.230 nan 0.000 0.449 87 G N 1.787 110.647 108.800 0.100 0.000 2.866 87 G HA2 0.635 4.600 3.960 0.009 0.000 0.289 87 G HA3 0.635 4.600 3.960 0.009 0.000 0.289 87 G C -3.065 171.937 174.900 0.171 0.000 1.396 87 G CA -1.594 43.580 45.100 0.123 0.000 0.848 87 G HN 0.097 nan 8.290 nan 0.000 0.515 88 P HA 0.090 nan 4.420 nan 0.000 0.264 88 P C -1.734 175.589 177.300 0.037 0.000 1.173 88 P CA -0.291 62.836 63.100 0.044 0.000 0.761 88 P CB 0.662 32.373 31.700 0.019 0.000 0.794 89 P HA 0.144 nan 4.420 nan 0.000 0.275 89 P C 0.066 177.296 177.300 -0.117 0.000 1.310 89 P CA 0.484 63.561 63.100 -0.039 0.000 0.904 89 P CB 0.537 32.212 31.700 -0.041 0.000 1.381 90 D N -0.424 119.844 120.400 -0.221 0.000 2.323 90 D HA 0.104 4.749 4.640 0.009 0.000 0.209 90 D C 0.008 175.785 176.300 -0.871 0.000 0.973 90 D CA 0.874 54.516 54.000 -0.597 0.000 0.874 90 D CB -0.104 40.178 40.800 -0.864 0.000 0.930 90 D HN 0.228 nan 8.370 nan 0.000 0.521 91 F N 0.076 120.023 119.950 -0.005 0.000 2.591 91 F HA 0.371 4.904 4.527 0.009 0.000 0.309 91 F C -2.285 173.504 175.800 -0.017 0.000 1.098 91 F CA -2.556 55.438 58.000 -0.009 0.000 0.937 91 F CB 2.087 41.076 39.000 -0.018 0.000 1.250 91 F HN -0.348 nan 8.300 nan 0.000 0.447 92 P HA 0.098 nan 4.420 nan 0.000 0.277 92 P C -0.542 176.795 177.300 0.062 0.000 1.240 92 P CA -0.288 62.856 63.100 0.074 0.000 0.798 92 P CB 1.705 33.435 31.700 0.051 0.000 0.979 93 S N 1.366 117.085 115.700 0.030 0.000 2.565 93 S HA 0.260 4.735 4.470 0.009 0.000 0.274 93 S C 0.867 175.469 174.600 0.003 0.000 1.309 93 S CA -0.626 57.579 58.200 0.009 0.000 1.043 93 S CB -0.442 62.756 63.200 -0.003 0.000 0.939 93 S HN 0.361 nan 8.310 nan 0.000 0.504 94 L N 3.147 124.365 121.223 -0.007 0.000 2.858 94 L HA 0.385 4.730 4.340 0.009 0.000 0.251 94 L C 1.088 177.955 176.870 -0.004 0.000 1.149 94 L CA -0.372 54.465 54.840 -0.005 0.000 0.955 94 L CB -0.336 41.714 42.059 -0.014 0.000 1.289 94 L HN 0.732 nan 8.230 nan 0.000 0.542 95 A N 1.665 124.480 122.820 -0.010 0.000 2.520 95 A HA 0.366 4.691 4.320 0.009 0.000 0.245 95 A C -2.136 175.448 177.584 -0.001 0.000 1.072 95 A CA -0.707 51.325 52.037 -0.007 0.000 0.761 95 A CB -0.535 18.456 19.000 -0.016 0.000 1.004 95 A HN -0.026 nan 8.150 nan 0.000 0.499 96 P HA 0.159 nan 4.420 nan 0.000 0.272 96 P C 0.570 177.862 177.300 -0.014 0.000 1.230 96 P CA -0.280 62.842 63.100 0.037 0.000 0.788 96 P CB 0.489 32.238 31.700 0.082 0.000 0.949 97 R N 0.188 120.645 120.500 -0.071 0.000 2.290 97 R HA 0.141 4.486 4.340 0.009 0.000 0.197 97 R C -0.380 175.703 176.300 -0.361 0.000 0.913 97 R CA 0.399 56.352 56.100 -0.244 0.000 1.040 97 R CB -0.153 29.934 30.300 -0.354 0.000 0.992 97 R HN 0.365 nan 8.270 nan 0.000 0.500 98 Y N 1.482 121.830 120.300 0.080 0.000 2.334 98 Y HA 0.358 4.913 4.550 0.008 0.000 0.336 98 Y C 1.358 177.291 175.900 0.054 0.000 0.960 98 Y CA -1.377 56.776 58.100 0.088 0.000 1.164 98 Y CB 1.578 40.127 38.460 0.150 0.000 1.155 98 Y HN -0.148 nan 8.280 nan 0.000 0.478 99 R N 1.891 122.483 120.500 0.154 0.000 2.134 99 R HA -0.293 4.052 4.340 0.009 0.000 0.248 99 R C 1.732 178.047 176.300 0.025 0.000 1.143 99 R CA 2.478 58.618 56.100 0.068 0.000 0.957 99 R CB -0.004 30.325 30.300 0.049 0.000 0.867 99 R HN 0.921 nan 8.270 nan 0.000 0.441 100 E N -0.271 119.940 120.200 0.019 0.000 2.265 100 E HA -0.131 4.224 4.350 0.009 0.000 0.196 100 E C 1.541 177.926 176.600 -0.358 0.000 0.996 100 E CA 1.170 57.453 56.400 -0.194 0.000 0.832 100 E CB 0.079 29.638 29.700 -0.236 0.000 0.756 100 E HN 0.360 nan 8.360 nan 0.000 0.491 101 S N 0.626 116.304 115.700 -0.037 0.000 2.382 101 S HA -0.134 4.341 4.470 0.009 0.000 0.228 101 S C 1.405 175.992 174.600 -0.021 0.000 1.027 101 S CA 1.297 59.532 58.200 0.058 0.000 0.991 101 S CB -0.306 63.043 63.200 0.248 0.000 0.823 101 S HN 0.418 nan 8.310 nan 0.000 0.469 102 N N 0.352 119.039 118.700 -0.022 0.000 2.512 102 N HA -0.047 4.698 4.740 0.009 0.000 0.183 102 N C 1.572 177.054 175.510 -0.046 0.000 1.073 102 N CA 1.311 54.350 53.050 -0.018 0.000 0.911 102 N CB 0.115 38.599 38.487 -0.005 0.000 0.964 102 N HN 0.565 nan 8.380 nan 0.000 0.447 103 T N -3.523 110.967 114.554 -0.108 0.000 2.954 103 T HA 0.350 4.705 4.350 0.009 0.000 0.252 103 T C 0.698 175.325 174.700 -0.122 0.000 0.983 103 T CA -0.390 61.651 62.100 -0.098 0.000 0.941 103 T CB 0.054 68.866 68.868 -0.093 0.000 1.141 103 T HN 0.035 nan 8.240 nan 0.000 0.500 104 A N 0.942 123.623 122.820 -0.233 0.000 2.546 104 A HA 0.514 4.839 4.320 0.009 0.000 0.243 104 A C 1.706 179.265 177.584 -0.042 0.000 1.063 104 A CA 0.467 52.389 52.037 -0.191 0.000 0.757 104 A CB -1.244 17.561 19.000 -0.324 0.000 0.991 104 A HN 1.697 nan 8.150 nan 0.000 0.503 105 G N 2.349 111.151 108.800 0.003 0.000 2.148 105 G HA2 -0.268 3.697 3.960 0.009 0.000 0.254 105 G HA3 -0.268 3.697 3.960 0.009 0.000 0.254 105 G C 0.533 175.482 174.900 0.082 0.000 0.981 105 G CA 0.653 45.788 45.100 0.057 0.000 0.670 105 G HN 0.780 nan 8.290 nan 0.000 0.528 106 N N 0.968 119.702 118.700 0.057 0.000 2.521 106 N HA 0.137 4.882 4.740 0.009 0.000 0.188 106 N C 1.505 177.087 175.510 0.120 0.000 1.146 106 N CA 1.381 54.477 53.050 0.077 0.000 0.893 106 N CB 0.047 38.556 38.487 0.038 0.000 0.975 106 N HN 0.737 nan 8.380 nan 0.000 0.451 107 D N -1.999 118.482 120.400 0.135 0.000 2.433 107 D HA 0.064 4.710 4.640 0.009 0.000 0.211 107 D C 1.425 177.861 176.300 0.227 0.000 1.114 107 D CA -0.074 54.046 54.000 0.201 0.000 0.837 107 D CB -0.322 40.583 40.800 0.175 0.000 0.984 107 D HN -0.101 nan 8.370 nan 0.000 0.505 108 V N 0.322 120.355 119.914 0.198 0.000 2.261 108 V HA -0.202 3.924 4.120 0.009 0.000 0.246 108 V C 2.081 178.350 176.094 0.292 0.000 1.047 108 V CA 1.572 63.989 62.300 0.194 0.000 1.015 108 V CB -0.679 31.245 31.823 0.168 0.000 0.642 108 V HN 0.148 nan 8.190 nan 0.000 0.446 109 F N 0.148 120.225 119.950 0.211 0.000 2.186 109 F HA -0.144 4.387 4.527 0.007 0.000 0.299 109 F C 2.536 178.544 175.800 0.347 0.000 1.090 109 F CA 2.061 60.243 58.000 0.305 0.000 1.307 109 F CB -0.540 38.615 39.000 0.258 0.000 1.019 109 F HN 0.325 nan 8.300 nan 0.000 0.489 110 H N 0.372 119.604 119.070 0.271 0.000 2.352 110 H HA -0.135 4.424 4.556 0.005 0.000 0.299 110 H C 1.776 177.144 175.328 0.066 0.000 1.097 110 H CA 1.579 57.707 56.048 0.133 0.000 1.311 110 H CB 0.092 29.936 29.762 0.136 0.000 1.377 110 H HN 0.106 nan 8.280 nan 0.000 0.504 111 K N 0.502 120.800 120.400 -0.171 0.000 2.155 111 K HA -0.113 4.212 4.320 0.009 0.000 0.203 111 K C 2.182 178.756 176.600 -0.044 0.000 1.052 111 K CA 0.682 56.842 56.287 -0.210 0.000 0.948 111 K CB -0.771 31.691 32.500 -0.063 0.000 0.728 111 K HN 0.303 nan 8.250 nan 0.000 0.448 112 F N 2.423 122.319 119.950 -0.090 0.000 2.075 112 F HA -0.202 4.329 4.527 0.008 0.000 0.297 112 F C 2.088 177.843 175.800 -0.075 0.000 1.113 112 F CA 1.586 59.568 58.000 -0.030 0.000 1.218 112 F CB -0.539 38.403 39.000 -0.096 0.000 0.984 112 F HN -0.098 nan 8.300 nan 0.000 0.472 113 S N 1.058 116.396 115.700 -0.602 0.000 2.359 113 S HA -0.222 4.253 4.470 0.009 0.000 0.224 113 S C 2.353 176.727 174.600 -0.376 0.000 1.035 113 S CA 1.358 59.190 58.200 -0.614 0.000 1.018 113 S CB -1.173 61.827 63.200 -0.335 0.000 0.876 113 S HN 0.601 nan 8.310 nan 0.000 0.448 114 A N 0.966 123.628 122.820 -0.262 0.000 1.933 114 A HA -0.075 4.251 4.320 0.009 0.000 0.218 114 A C 1.910 179.436 177.584 -0.098 0.000 1.175 114 A CA 1.508 53.443 52.037 -0.170 0.000 0.628 114 A CB -0.765 18.119 19.000 -0.193 0.000 0.814 114 A HN 0.515 nan 8.150 nan 0.000 0.444 115 F N -0.038 119.782 119.950 -0.217 0.000 2.128 115 F HA -0.033 4.498 4.527 0.007 0.000 0.295 115 F C 1.708 177.416 175.800 -0.153 0.000 1.100 115 F CA 1.489 59.415 58.000 -0.123 0.000 1.260 115 F CB -0.308 38.678 39.000 -0.024 0.000 1.009 115 F HN 0.168 nan 8.300 nan 0.000 0.476 116 I N 0.359 120.545 120.570 -0.638 0.000 2.761 116 I HA -0.074 4.101 4.170 0.009 0.000 0.261 116 I C 1.640 177.484 176.117 -0.454 0.000 1.198 116 I CA 1.135 62.000 61.300 -0.724 0.000 1.482 116 I CB -0.477 37.104 38.000 -0.698 0.000 1.100 116 I HN 0.025 nan 8.210 nan 0.000 0.445 117 K N 0.313 120.505 120.400 -0.347 0.000 2.387 117 K HA 0.093 4.418 4.320 0.009 0.000 0.198 117 K C 0.319 176.812 176.600 -0.178 0.000 1.022 117 K CA -0.218 55.932 56.287 -0.228 0.000 1.128 117 K CB -0.222 32.171 32.500 -0.179 0.000 0.853 117 K HN 0.213 nan 8.250 nan 0.000 0.523 118 N N 2.297 120.882 118.700 -0.193 0.000 2.497 118 N HA 0.010 4.755 4.740 0.009 0.000 0.268 118 N C -1.786 173.659 175.510 -0.109 0.000 1.171 118 N CA -1.275 51.703 53.050 -0.120 0.000 0.948 118 N CB 0.962 39.402 38.487 -0.079 0.000 1.069 118 N HN -0.112 nan 8.380 nan 0.000 0.460 119 P HA 0.141 nan 4.420 nan 0.000 0.262 119 P C -0.895 176.379 177.300 -0.043 0.000 1.304 119 P CA 0.166 63.228 63.100 -0.063 0.000 0.859 119 P CB 0.468 32.137 31.700 -0.051 0.000 1.310 120 V N 2.123 122.017 119.914 -0.033 0.000 2.357 120 V HA 0.209 4.334 4.120 0.009 0.000 0.281 120 V C -1.628 174.463 176.094 -0.003 0.000 1.015 120 V CA -1.449 60.842 62.300 -0.015 0.000 0.827 120 V CB 1.990 33.809 31.823 -0.006 0.000 1.018 120 V HN -0.177 nan 8.190 nan 0.000 0.432 121 P HA -0.224 nan 4.420 nan 0.000 0.217 121 P C 1.644 178.959 177.300 0.025 0.000 1.151 121 P CA 1.933 65.037 63.100 0.007 0.000 0.849 121 P CB 0.325 32.025 31.700 -0.001 0.000 0.787 122 A N -0.430 122.401 122.820 0.019 0.000 1.978 122 A HA -0.234 4.091 4.320 0.009 0.000 0.220 122 A C 2.110 179.718 177.584 0.039 0.000 1.170 122 A CA 1.480 53.532 52.037 0.025 0.000 0.636 122 A CB -1.007 18.003 19.000 0.017 0.000 0.810 122 A HN 0.184 nan 8.150 nan 0.000 0.448 123 Q N -0.290 119.536 119.800 0.044 0.000 2.432 123 Q HA -0.062 4.284 4.340 0.009 0.000 0.205 123 Q C 0.821 176.886 176.000 0.108 0.000 0.945 123 Q CA 0.622 56.461 55.803 0.060 0.000 0.924 123 Q CB -0.176 28.589 28.738 0.045 0.000 1.016 123 Q HN 0.614 nan 8.270 nan 0.000 0.503 124 D N 1.491 121.970 120.400 0.132 0.000 2.106 124 D HA -0.210 4.435 4.640 0.009 0.000 0.191 124 D C 1.775 178.239 176.300 0.274 0.000 0.997 124 D CA 1.392 55.552 54.000 0.267 0.000 0.834 124 D CB 0.117 41.061 40.800 0.241 0.000 0.956 124 D HN 0.210 nan 8.370 nan 0.000 0.448 125 E N 0.697 120.990 120.200 0.155 0.000 2.077 125 E HA -0.111 4.244 4.350 0.009 0.000 0.193 125 E C 1.868 178.533 176.600 0.108 0.000 0.989 125 E CA 1.342 57.814 56.400 0.120 0.000 0.800 125 E CB -0.377 29.365 29.700 0.070 0.000 0.746 125 E HN 0.202 nan 8.360 nan 0.000 0.452 126 A N 0.467 123.339 122.820 0.087 0.000 1.851 126 A HA -0.195 4.130 4.320 0.009 0.000 0.216 126 A C 2.327 179.942 177.584 0.051 0.000 1.195 126 A CA 1.819 53.891 52.037 0.058 0.000 0.622 126 A CB -0.992 18.039 19.000 0.051 0.000 0.831 126 A HN 0.336 nan 8.150 nan 0.000 0.444 127 L N -2.303 118.980 121.223 0.101 0.000 2.131 127 L HA -0.187 4.159 4.340 0.009 0.000 0.210 127 L C 2.572 179.432 176.870 -0.017 0.000 1.092 127 L CA 1.572 56.474 54.840 0.104 0.000 0.759 127 L CB -0.588 41.612 42.059 0.237 0.000 0.903 127 L HN 0.591 nan 8.230 nan 0.000 0.435 128 Y N 0.714 120.867 120.300 -0.245 0.000 2.163 128 Y HA -0.233 4.324 4.550 0.011 0.000 0.288 128 Y C 2.785 178.511 175.900 -0.291 0.000 1.136 128 Y CA 1.401 59.146 58.100 -0.591 0.000 1.147 128 Y CB -0.056 38.014 38.460 -0.650 0.000 0.987 128 Y HN 0.127 nan 8.280 nan 0.000 0.509 129 Q N 0.542 120.252 119.800 -0.149 0.000 2.096 129 Q HA -0.255 4.090 4.340 0.009 0.000 0.204 129 Q C 2.127 178.019 176.000 -0.181 0.000 0.982 129 Q CA 2.077 57.788 55.803 -0.154 0.000 0.850 129 Q CB -0.596 28.120 28.738 -0.036 0.000 0.901 129 Q HN 0.681 nan 8.270 nan 0.000 0.422 130 Q N 0.100 119.820 119.800 -0.134 0.000 2.061 130 Q HA -0.169 4.177 4.340 0.009 0.000 0.204 130 Q C 2.166 178.079 176.000 -0.146 0.000 0.984 130 Q CA 1.228 56.968 55.803 -0.105 0.000 0.846 130 Q CB -0.300 28.402 28.738 -0.059 0.000 0.902 130 Q HN 0.233 nan 8.270 nan 0.000 0.421 131 L N 0.680 121.763 121.223 -0.232 0.000 2.046 131 L HA -0.167 4.178 4.340 0.009 0.000 0.208 131 L C 1.949 178.656 176.870 -0.272 0.000 1.077 131 L CA 1.610 56.311 54.840 -0.232 0.000 0.747 131 L CB -0.471 41.416 42.059 -0.285 0.000 0.896 131 L HN 0.203 nan 8.230 nan 0.000 0.432 132 L N -0.772 120.188 121.223 -0.439 0.000 2.046 132 L HA -0.223 4.123 4.340 0.009 0.000 0.208 132 L C 2.795 179.565 176.870 -0.167 0.000 1.077 132 L CA 1.494 56.131 54.840 -0.338 0.000 0.747 132 L CB -0.489 41.333 42.059 -0.395 0.000 0.896 132 L HN 0.300 nan 8.230 nan 0.000 0.432 133 R N 0.511 120.929 120.500 -0.137 0.000 2.096 133 R HA -0.133 4.212 4.340 0.009 0.000 0.235 133 R C 2.162 178.434 176.300 -0.046 0.000 1.127 133 R CA 1.620 57.677 56.100 -0.073 0.000 0.968 133 R CB -0.504 29.763 30.300 -0.056 0.000 0.861 133 R HN 0.332 nan 8.270 nan 0.000 0.440 134 A N 0.047 122.840 122.820 -0.045 0.000 1.969 134 A HA -0.040 4.286 4.320 0.009 0.000 0.218 134 A C 2.141 179.724 177.584 -0.001 0.000 1.169 134 A CA 1.189 53.222 52.037 -0.006 0.000 0.635 134 A CB -0.435 18.576 19.000 0.019 0.000 0.810 134 A HN 0.357 nan 8.150 nan 0.000 0.445 135 L N -1.079 120.129 121.223 -0.025 0.000 2.217 135 L HA -0.077 4.268 4.340 0.009 0.000 0.211 135 L C 2.895 179.762 176.870 -0.006 0.000 1.107 135 L CA 0.740 55.574 54.840 -0.009 0.000 0.783 135 L CB -0.279 41.759 42.059 -0.034 0.000 0.919 135 L HN 0.433 nan 8.230 nan 0.000 0.442 136 A N -0.047 122.761 122.820 -0.021 0.000 1.970 136 A HA -0.102 4.224 4.320 0.009 0.000 0.216 136 A C 2.351 179.935 177.584 0.000 0.000 1.170 136 A CA 0.746 52.775 52.037 -0.013 0.000 0.645 136 A CB -0.231 18.755 19.000 -0.024 0.000 0.816 136 A HN 0.257 nan 8.150 nan 0.000 0.447 137 R N -0.904 119.598 120.500 0.004 0.000 2.070 137 R HA -0.110 4.236 4.340 0.009 0.000 0.233 137 R C 2.125 178.447 176.300 0.037 0.000 1.137 137 R CA 1.484 57.593 56.100 0.015 0.000 0.945 137 R CB -0.652 29.653 30.300 0.008 0.000 0.845 137 R HN 0.475 nan 8.270 nan 0.000 0.430 138 L N 1.602 122.848 121.223 0.037 0.000 2.043 138 L HA -0.241 4.105 4.340 0.009 0.000 0.212 138 L C 1.677 178.577 176.870 0.051 0.000 1.075 138 L CA 2.156 57.031 54.840 0.057 0.000 0.752 138 L CB -0.634 41.456 42.059 0.052 0.000 0.891 138 L HN 0.116 nan 8.230 nan 0.000 0.432 139 D N -1.364 119.051 120.400 0.024 0.000 2.123 139 D HA -0.187 4.458 4.640 0.009 0.000 0.196 139 D C 2.116 178.410 176.300 -0.009 0.000 0.992 139 D CA 1.521 55.522 54.000 0.001 0.000 0.833 139 D CB 0.007 40.807 40.800 0.000 0.000 0.954 139 D HN 0.437 nan 8.370 nan 0.000 0.455 140 S N -1.100 114.607 115.700 0.012 0.000 2.370 140 S HA -0.187 4.289 4.470 0.009 0.000 0.226 140 S C 1.668 176.277 174.600 0.015 0.000 1.033 140 S CA 0.943 59.148 58.200 0.007 0.000 1.011 140 S CB -0.570 62.643 63.200 0.021 0.000 0.852 140 S HN 0.439 nan 8.310 nan 0.000 0.457 141 Y N 2.097 122.353 120.300 -0.074 0.000 2.200 141 Y HA 0.006 4.563 4.550 0.012 0.000 0.290 141 Y C 1.773 177.602 175.900 -0.118 0.000 1.137 141 Y CA 1.078 59.123 58.100 -0.091 0.000 1.163 141 Y CB -0.447 37.962 38.460 -0.084 0.000 0.988 141 Y HN 0.146 nan 8.280 nan 0.000 0.518 142 L N -0.352 120.727 121.223 -0.239 0.000 2.362 142 L HA -0.126 4.219 4.340 0.009 0.000 0.219 142 L C 2.073 178.780 176.870 -0.271 0.000 1.134 142 L CA 1.166 55.809 54.840 -0.328 0.000 0.807 142 L CB -0.278 41.642 42.059 -0.232 0.000 0.927 142 L HN 0.103 nan 8.230 nan 0.000 0.447 143 R N -0.358 120.022 120.500 -0.200 0.000 2.308 143 R HA 0.263 4.609 4.340 0.009 0.000 0.202 143 R C 0.686 176.885 176.300 -0.168 0.000 0.898 143 R CA 0.038 56.045 56.100 -0.154 0.000 1.046 143 R CB 0.362 30.605 30.300 -0.095 0.000 1.026 143 R HN 0.127 nan 8.270 nan 0.000 0.512 144 A N 2.925 125.619 122.820 -0.209 0.000 2.354 144 A HA 0.340 4.665 4.320 0.009 0.000 0.281 144 A C -2.298 175.131 177.584 -0.258 0.000 1.174 144 A CA -1.528 50.394 52.037 -0.193 0.000 0.828 144 A CB 0.087 19.000 19.000 -0.145 0.000 1.099 144 A HN -0.090 nan 8.150 nan 0.000 0.516 145 P HA 0.164 nan 4.420 nan 0.000 0.265 145 P C -0.440 176.679 177.300 -0.301 0.000 1.193 145 P CA 0.257 63.214 63.100 -0.239 0.000 0.765 145 P CB 0.424 32.020 31.700 -0.175 0.000 0.823 146 L N 2.291 123.269 121.223 -0.409 0.000 2.416 146 L HA 0.206 4.551 4.340 0.009 0.000 0.262 146 L C 2.012 178.629 176.870 -0.423 0.000 1.093 146 L CA -0.361 54.159 54.840 -0.533 0.000 0.801 146 L CB 0.300 41.941 42.059 -0.698 0.000 1.191 146 L HN 0.478 nan 8.230 nan 0.000 0.459 147 E N 0.402 120.422 120.200 -0.300 0.000 2.086 147 E HA -0.308 4.048 4.350 0.009 0.000 0.205 147 E C 1.800 178.397 176.600 -0.005 0.000 1.027 147 E CA 2.221 58.600 56.400 -0.035 0.000 0.830 147 E CB -0.108 29.714 29.700 0.203 0.000 0.751 147 E HN 0.716 nan 8.360 nan 0.000 0.456 148 H N -0.248 118.881 119.070 0.098 0.000 2.457 148 H HA 0.013 4.574 4.556 0.009 0.000 0.294 148 H C 1.442 176.784 175.328 0.024 0.000 1.064 148 H CA 1.071 57.164 56.048 0.077 0.000 1.330 148 H CB -0.172 29.657 29.762 0.112 0.000 1.395 148 H HN 0.272 nan 8.280 nan 0.000 0.541 149 E N 1.111 121.036 120.200 -0.459 0.000 2.110 149 E HA -0.069 4.287 4.350 0.009 0.000 0.193 149 E C 2.334 178.863 176.600 -0.118 0.000 0.988 149 E CA 0.813 57.062 56.400 -0.252 0.000 0.804 149 E CB 0.050 29.560 29.700 -0.317 0.000 0.745 149 E HN 0.454 nan 8.360 nan 0.000 0.458 150 L N 0.528 121.683 121.223 -0.113 0.000 2.376 150 L HA -0.045 4.301 4.340 0.009 0.000 0.219 150 L C 2.442 179.298 176.870 -0.023 0.000 1.133 150 L CA 0.316 55.117 54.840 -0.063 0.000 0.816 150 L CB -0.309 41.712 42.059 -0.063 0.000 0.933 150 L HN 0.116 nan 8.230 nan 0.000 0.449 151 A N 0.408 123.229 122.820 0.001 0.000 1.898 151 A HA -0.081 4.244 4.320 0.009 0.000 0.216 151 A C 2.339 179.931 177.584 0.013 0.000 1.181 151 A CA 1.691 53.741 52.037 0.021 0.000 0.620 151 A CB -0.918 18.113 19.000 0.051 0.000 0.819 151 A HN 0.406 nan 8.150 nan 0.000 0.442 152 G N -1.517 107.290 108.800 0.011 0.000 2.683 152 G HA2 0.230 4.195 3.960 0.009 0.000 0.213 152 G HA3 0.230 4.195 3.960 0.009 0.000 0.213 152 G C 0.398 175.294 174.900 -0.007 0.000 1.142 152 G CA 0.336 45.441 45.100 0.007 0.000 0.793 152 G HN 0.522 nan 8.290 nan 0.000 0.534 153 E N -0.093 120.096 120.200 -0.018 0.000 2.759 153 E HA 0.121 4.476 4.350 0.009 0.000 0.318 153 E C -2.062 174.519 176.600 -0.032 0.000 1.093 153 E CA -1.328 55.056 56.400 -0.026 0.000 0.762 153 E CB 2.421 32.101 29.700 -0.033 0.000 1.543 153 E HN 0.025 nan 8.360 nan 0.000 0.381 154 P HA -0.157 nan 4.420 nan 0.000 0.222 154 P C 0.799 178.082 177.300 -0.029 0.000 1.147 154 P CA 1.018 64.103 63.100 -0.024 0.000 0.790 154 P CB 0.510 32.201 31.700 -0.015 0.000 0.780 155 Q N -1.151 118.632 119.800 -0.028 0.000 2.319 155 Q HA 0.162 4.508 4.340 0.009 0.000 0.202 155 Q C 0.530 176.508 176.000 -0.037 0.000 0.896 155 Q CA -0.329 55.456 55.803 -0.029 0.000 0.942 155 Q CB -0.645 28.079 28.738 -0.023 0.000 1.083 155 Q HN 0.139 nan 8.270 nan 0.000 0.510 156 L N 1.019 122.215 121.223 -0.045 0.000 2.578 156 L HA -0.095 4.250 4.340 0.009 0.000 0.279 156 L C 0.787 177.621 176.870 -0.060 0.000 1.227 156 L CA 1.069 55.876 54.840 -0.055 0.000 0.900 156 L CB 0.530 42.547 42.059 -0.069 0.000 1.144 156 L HN 0.100 nan 8.230 nan 0.000 0.496 157 R N 1.892 122.358 120.500 -0.057 0.000 2.167 157 R HA 0.231 4.576 4.340 0.009 0.000 0.201 157 R C -0.314 175.945 176.300 -0.069 0.000 1.024 157 R CA 0.044 56.111 56.100 -0.057 0.000 1.053 157 R CB 0.370 30.643 30.300 -0.044 0.000 0.987 157 R HN 0.552 nan 8.270 nan 0.000 0.493 158 E N 1.051 121.208 120.200 -0.072 0.000 2.176 158 E HA 0.176 4.531 4.350 0.009 0.000 0.267 158 E C -1.060 175.480 176.600 -0.101 0.000 0.893 158 E CA -0.283 56.068 56.400 -0.082 0.000 0.761 158 E CB 2.125 31.785 29.700 -0.066 0.000 1.133 158 E HN -0.102 nan 8.360 nan 0.000 0.409 159 S N 1.879 117.501 115.700 -0.130 0.000 2.573 159 S HA 0.083 4.559 4.470 0.009 0.000 0.277 159 S C 0.883 175.407 174.600 -0.127 0.000 1.346 159 S CA 0.115 58.221 58.200 -0.155 0.000 1.034 159 S CB 0.407 63.479 63.200 -0.212 0.000 0.879 159 S HN 0.435 nan 8.310 nan 0.000 0.528 160 R N 0.886 121.314 120.500 -0.120 0.000 2.437 160 R HA 0.139 4.484 4.340 0.009 0.000 0.257 160 R C 0.568 176.807 176.300 -0.102 0.000 0.927 160 R CA -0.361 55.681 56.100 -0.096 0.000 1.078 160 R CB 0.245 30.501 30.300 -0.073 0.000 1.161 160 R HN 0.586 nan 8.270 nan 0.000 0.529 161 R N 1.450 121.880 120.500 -0.116 0.000 2.582 161 R HA 0.164 4.509 4.340 0.009 0.000 0.271 161 R C 0.258 176.453 176.300 -0.175 0.000 1.078 161 R CA 0.023 56.058 56.100 -0.108 0.000 1.127 161 R CB 0.848 31.113 30.300 -0.058 0.000 1.038 161 R HN -0.024 nan 8.270 nan 0.000 0.500 162 R N 0.439 120.771 120.500 -0.281 0.000 2.073 162 R HA 0.070 4.415 4.340 0.009 0.000 0.229 162 R C 0.167 176.123 176.300 -0.573 0.000 1.120 162 R CA 1.264 57.004 56.100 -0.600 0.000 0.967 162 R CB -0.083 29.579 30.300 -1.062 0.000 0.862 162 R HN 0.414 nan 8.270 nan 0.000 0.436 163 F N -1.324 118.688 119.950 0.102 0.000 2.846 163 F HA 0.254 4.785 4.527 0.008 0.000 0.388 163 F C 1.459 177.248 175.800 -0.020 0.000 1.259 163 F CA -1.064 57.036 58.000 0.167 0.000 1.118 163 F CB -0.092 39.037 39.000 0.214 0.000 1.512 163 F HN -0.327 nan 8.300 nan 0.000 0.502 164 L N -0.208 121.150 121.223 0.225 0.000 2.093 164 L HA -0.117 4.228 4.340 0.009 0.000 0.208 164 L C 0.916 177.889 176.870 0.171 0.000 1.085 164 L CA 1.834 56.735 54.840 0.101 0.000 0.755 164 L CB -0.199 41.963 42.059 0.171 0.000 0.904 164 L HN 0.605 nan 8.230 nan 0.000 0.435 165 D N -1.719 118.822 120.400 0.235 0.000 2.500 165 D HA 0.294 4.939 4.640 0.009 0.000 0.217 165 D C 0.427 176.923 176.300 0.327 0.000 1.159 165 D CA 0.621 54.812 54.000 0.319 0.000 0.828 165 D CB 0.859 41.830 40.800 0.286 0.000 1.039 165 D HN 0.258 nan 8.370 nan 0.000 0.512 166 G N -0.316 108.632 108.800 0.246 0.000 2.347 166 G HA2 -0.099 3.867 3.960 0.009 0.000 0.224 166 G HA3 -0.099 3.867 3.960 0.009 0.000 0.224 166 G C -0.846 174.171 174.900 0.195 0.000 1.318 166 G CA -0.296 44.946 45.100 0.237 0.000 1.016 166 G HN -0.007 nan 8.290 nan 0.000 0.469 167 D N 1.010 121.509 120.400 0.164 0.000 2.368 167 D HA 0.230 4.876 4.640 0.009 0.000 0.218 167 D C 0.821 177.288 176.300 0.279 0.000 1.112 167 D CA 0.448 54.522 54.000 0.123 0.000 0.834 167 D CB 0.576 41.405 40.800 0.048 0.000 0.953 167 D HN 0.228 nan 8.370 nan 0.000 0.505 168 R N 0.121 120.814 120.500 0.322 0.000 2.750 168 R HA 0.486 4.832 4.340 0.009 0.000 0.281 168 R C -0.388 176.039 176.300 0.211 0.000 0.972 168 R CA -0.833 55.429 56.100 0.271 0.000 0.912 168 R CB 2.252 32.631 30.300 0.131 0.000 1.187 168 R HN -0.111 nan 8.270 nan 0.000 0.464 169 L N 2.129 123.356 121.223 0.006 0.000 2.455 169 L HA 0.161 4.506 4.340 0.009 0.000 0.272 169 L C 0.895 177.744 176.870 -0.035 0.000 1.174 169 L CA 0.292 55.038 54.840 -0.157 0.000 0.869 169 L CB 0.447 42.340 42.059 -0.278 0.000 1.130 169 L HN 0.760 nan 8.230 nan 0.000 0.474 170 T N -0.747 113.802 114.554 -0.009 0.000 2.938 170 T HA 0.445 4.800 4.350 0.009 0.000 0.285 170 T C 1.230 175.929 174.700 -0.001 0.000 1.028 170 T CA -0.966 61.142 62.100 0.013 0.000 1.005 170 T CB 1.070 69.969 68.868 0.053 0.000 1.157 170 T HN 0.428 nan 8.240 nan 0.000 0.550 171 L N 0.542 121.766 121.223 0.002 0.000 2.089 171 L HA -0.136 4.209 4.340 0.009 0.000 0.213 171 L C 3.178 180.057 176.870 0.015 0.000 1.079 171 L CA 1.869 56.708 54.840 -0.001 0.000 0.758 171 L CB -1.022 41.035 42.059 -0.003 0.000 0.891 171 L HN 0.942 nan 8.230 nan 0.000 0.433 172 A N -0.443 122.398 122.820 0.036 0.000 1.972 172 A HA -0.212 4.113 4.320 0.009 0.000 0.219 172 A C 1.958 179.588 177.584 0.076 0.000 1.169 172 A CA 1.878 53.948 52.037 0.055 0.000 0.635 172 A CB -0.387 18.656 19.000 0.073 0.000 0.810 172 A HN 0.421 nan 8.150 nan 0.000 0.446 173 D N -0.519 119.924 120.400 0.071 0.000 2.162 173 D HA -0.086 4.560 4.640 0.009 0.000 0.203 173 D C 2.002 178.313 176.300 0.018 0.000 0.967 173 D CA 1.232 55.279 54.000 0.079 0.000 0.840 173 D CB -0.432 40.361 40.800 -0.012 0.000 0.972 173 D HN 0.437 nan 8.370 nan 0.000 0.482 174 C N 0.699 119.996 119.300 -0.005 0.000 2.403 174 C HA -0.134 4.331 4.460 0.009 0.000 0.277 174 C C 3.084 178.083 174.990 0.016 0.000 1.248 174 C CA 1.250 60.268 59.018 -0.001 0.000 1.762 174 C CB -0.843 26.887 27.740 -0.017 0.000 2.014 174 C HN 0.354 nan 8.230 nan 0.000 0.486 175 S N -0.201 115.509 115.700 0.017 0.000 2.348 175 S HA -0.065 4.410 4.470 0.009 0.000 0.219 175 S C 1.742 176.350 174.600 0.014 0.000 1.033 175 S CA 1.144 59.349 58.200 0.008 0.000 0.974 175 S CB -0.310 62.897 63.200 0.012 0.000 0.868 175 S HN 0.450 nan 8.310 nan 0.000 0.459 176 L N 1.651 122.908 121.223 0.057 0.000 2.044 176 L HA 0.246 4.591 4.340 0.009 0.000 0.205 176 L C 2.225 179.146 176.870 0.085 0.000 1.075 176 L CA 1.472 56.367 54.840 0.092 0.000 0.747 176 L CB -0.705 41.456 42.059 0.169 0.000 0.903 176 L HN 0.374 nan 8.230 nan 0.000 0.435 177 L N -0.277 120.976 121.223 0.051 0.000 2.013 177 L HA -0.202 4.143 4.340 0.009 0.000 0.212 177 L C -0.164 176.801 176.870 0.158 0.000 1.073 177 L CA 1.634 56.438 54.840 -0.060 0.000 0.753 177 L CB -1.845 40.039 42.059 -0.292 0.000 0.890 177 L HN 0.260 nan 8.230 nan 0.000 0.432 178 P HA -0.165 nan 4.420 nan 0.000 0.216 178 P C 1.315 178.690 177.300 0.125 0.000 1.153 178 P CA 1.399 64.631 63.100 0.219 0.000 0.848 178 P CB 0.055 31.797 31.700 0.071 0.000 0.787 179 K N -1.017 119.372 120.400 -0.019 0.000 2.025 179 K HA -0.108 4.217 4.320 0.009 0.000 0.207 179 K C 1.985 178.650 176.600 0.109 0.000 1.049 179 K CA 0.974 57.188 56.287 -0.120 0.000 0.933 179 K CB -0.956 31.312 32.500 -0.386 0.000 0.714 179 K HN 0.012 nan 8.250 nan 0.000 0.438 180 L N 1.015 122.304 121.223 0.110 0.000 2.012 180 L HA -0.216 4.129 4.340 0.009 0.000 0.210 180 L C 2.376 179.293 176.870 0.078 0.000 1.073 180 L CA 1.952 56.852 54.840 0.099 0.000 0.748 180 L CB -0.708 41.417 42.059 0.111 0.000 0.891 180 L HN 0.265 nan 8.230 nan 0.000 0.431 181 H N -0.708 118.379 119.070 0.028 0.000 2.352 181 H HA -0.175 4.386 4.556 0.009 0.000 0.299 181 H C 2.141 177.488 175.328 0.033 0.000 1.097 181 H CA 2.386 58.470 56.048 0.060 0.000 1.311 181 H CB -0.255 29.642 29.762 0.224 0.000 1.377 181 H HN 0.418 nan 8.280 nan 0.000 0.504 182 I N -0.773 119.781 120.570 -0.027 0.000 2.226 182 I HA -0.261 3.915 4.170 0.009 0.000 0.245 182 I C 2.405 178.294 176.117 -0.380 0.000 1.100 182 I CA 1.032 62.270 61.300 -0.104 0.000 1.374 182 I CB -0.223 37.905 38.000 0.212 0.000 1.057 182 I HN 0.156 nan 8.210 nan 0.000 0.413 183 V N 0.645 120.276 119.914 -0.471 0.000 2.261 183 V HA -0.348 3.777 4.120 0.009 0.000 0.246 183 V C 2.215 178.106 176.094 -0.340 0.000 1.047 183 V CA 2.389 64.218 62.300 -0.786 0.000 1.015 183 V CB -0.616 30.944 31.823 -0.437 0.000 0.642 183 V HN 0.453 nan 8.190 nan 0.000 0.446 184 D N -0.252 120.047 120.400 -0.169 0.000 2.104 184 D HA -0.166 4.479 4.640 0.009 0.000 0.194 184 D C 2.223 178.474 176.300 -0.083 0.000 0.994 184 D CA 2.073 56.032 54.000 -0.070 0.000 0.830 184 D CB -0.188 40.603 40.800 -0.014 0.000 0.959 184 D HN 0.436 nan 8.370 nan 0.000 0.452 185 T N -0.654 113.795 114.554 -0.176 0.000 2.674 185 T HA -0.106 4.250 4.350 0.009 0.000 0.265 185 T C 2.127 176.787 174.700 -0.066 0.000 1.039 185 T CA 1.386 63.391 62.100 -0.158 0.000 1.150 185 T CB -0.475 68.221 68.868 -0.288 0.000 0.864 185 T HN -0.017 nan 8.240 nan 0.000 0.427 186 V N 0.837 120.717 119.914 -0.057 0.000 2.427 186 V HA -0.165 3.960 4.120 0.009 0.000 0.248 186 V C 2.837 179.084 176.094 0.254 0.000 1.051 186 V CA 1.217 63.597 62.300 0.134 0.000 1.048 186 V CB -0.805 31.058 31.823 0.067 0.000 0.666 186 V HN 0.602 nan 8.190 nan 0.000 0.456 187 C N 0.283 119.705 119.300 0.204 0.000 2.446 187 C HA -0.019 4.447 4.460 0.009 0.000 0.277 187 C C 3.122 178.220 174.990 0.181 0.000 1.275 187 C CA 0.686 59.880 59.018 0.293 0.000 1.727 187 C CB -1.254 26.678 27.740 0.320 0.000 2.010 187 C HN 0.622 nan 8.230 nan 0.000 0.486 188 A N -0.419 122.460 122.820 0.097 0.000 1.883 188 A HA -0.254 4.071 4.320 0.009 0.000 0.217 188 A C 2.160 179.747 177.584 0.005 0.000 1.186 188 A CA 1.995 54.060 52.037 0.045 0.000 0.624 188 A CB -0.993 18.022 19.000 0.024 0.000 0.822 188 A HN 0.794 nan 8.150 nan 0.000 0.444 189 H N -1.803 117.191 119.070 -0.128 0.000 2.307 189 H HA -0.034 4.527 4.556 0.008 0.000 0.303 189 H C 1.537 176.692 175.328 -0.288 0.000 1.073 189 H CA 1.871 57.739 56.048 -0.301 0.000 1.338 189 H CB -0.111 29.307 29.762 -0.575 0.000 1.389 189 H HN 0.468 nan 8.280 nan 0.000 0.503 190 F N -0.183 119.853 119.950 0.143 0.000 2.664 190 F HA 0.170 4.703 4.527 0.009 0.000 0.296 190 F C 1.517 177.329 175.800 0.019 0.000 1.125 190 F CA 0.359 58.407 58.000 0.080 0.000 1.444 190 F CB 0.437 39.506 39.000 0.115 0.000 1.114 190 F HN 0.006 nan 8.300 nan 0.000 0.576 191 R N -0.070 120.541 120.500 0.185 0.000 2.592 191 R HA 0.141 4.486 4.340 0.009 0.000 0.439 191 R C -0.018 176.318 176.300 0.059 0.000 0.995 191 R CA -0.095 56.088 56.100 0.138 0.000 1.141 191 R CB -0.189 30.265 30.300 0.257 0.000 1.495 191 R HN 0.112 nan 8.270 nan 0.000 0.579 192 Q N 0.054 119.863 119.800 0.015 0.000 2.395 192 Q HA -0.208 4.137 4.340 0.009 0.000 0.326 192 Q C -0.459 175.540 176.000 -0.002 0.000 1.302 192 Q CA 1.240 57.034 55.803 -0.014 0.000 0.949 192 Q CB -1.711 27.007 28.738 -0.033 0.000 1.204 192 Q HN 0.425 nan 8.270 nan 0.000 0.444 193 A N 0.598 123.444 122.820 0.043 0.000 3.266 193 A HA 0.468 4.793 4.320 0.009 0.000 0.310 193 A C -2.257 175.399 177.584 0.121 0.000 1.066 193 A CA -1.008 51.068 52.037 0.065 0.000 0.839 193 A CB 0.875 19.883 19.000 0.013 0.000 1.192 193 A HN 0.037 nan 8.150 nan 0.000 0.496 194 P HA 0.160 nan 4.420 nan 0.000 0.270 194 P C 0.152 177.503 177.300 0.085 0.000 1.223 194 P CA 0.130 63.272 63.100 0.069 0.000 0.785 194 P CB 0.737 32.462 31.700 0.042 0.000 0.923 195 I N 2.576 123.187 120.570 0.068 0.000 2.741 195 I HA -0.049 4.127 4.170 0.009 0.000 0.288 195 I C -1.683 174.466 176.117 0.053 0.000 1.192 195 I CA -1.210 60.126 61.300 0.060 0.000 1.426 195 I CB -0.652 37.374 38.000 0.044 0.000 1.367 195 I HN 0.175 nan 8.210 nan 0.000 0.563 196 P HA -0.014 nan 4.420 nan 0.000 0.264 196 P C 0.325 177.643 177.300 0.029 0.000 1.193 196 P CA 0.015 63.141 63.100 0.044 0.000 0.763 196 P CB 0.914 32.639 31.700 0.043 0.000 0.810 197 A N 3.788 126.623 122.820 0.025 0.000 2.019 197 A HA -0.216 4.109 4.320 0.009 0.000 0.219 197 A C 1.782 179.373 177.584 0.012 0.000 1.164 197 A CA 1.472 53.519 52.037 0.018 0.000 0.644 197 A CB -0.928 18.081 19.000 0.014 0.000 0.805 197 A HN 0.618 nan 8.150 nan 0.000 0.449 198 E N 0.042 120.249 120.200 0.012 0.000 2.171 198 E HA -0.130 4.226 4.350 0.009 0.000 0.197 198 E C 0.237 176.839 176.600 0.003 0.000 0.997 198 E CA 0.635 57.038 56.400 0.006 0.000 0.810 198 E CB -0.348 29.356 29.700 0.007 0.000 0.738 198 E HN 0.620 nan 8.360 nan 0.000 0.467 199 L N 3.011 124.239 121.223 0.008 0.000 2.533 199 L HA 0.144 4.489 4.340 0.009 0.000 0.239 199 L C 1.844 178.720 176.870 0.011 0.000 1.376 199 L CA -0.258 54.587 54.840 0.008 0.000 1.240 199 L CB -0.408 41.659 42.059 0.013 0.000 1.487 199 L HN 0.179 nan 8.230 nan 0.000 0.419 200 R N 0.274 120.775 120.500 0.001 0.000 2.105 200 R HA -0.139 4.206 4.340 0.009 0.000 0.239 200 R C 1.846 178.145 176.300 -0.001 0.000 1.135 200 R CA 1.541 57.640 56.100 -0.001 0.000 0.967 200 R CB -0.741 29.552 30.300 -0.012 0.000 0.861 200 R HN 0.443 nan 8.270 nan 0.000 0.442 201 G N 1.291 110.084 108.800 -0.010 0.000 2.418 201 G HA2 -0.178 3.787 3.960 0.009 0.000 0.217 201 G HA3 -0.178 3.787 3.960 0.009 0.000 0.217 201 G C 1.544 176.464 174.900 0.033 0.000 1.158 201 G CA 0.913 46.001 45.100 -0.019 0.000 0.771 201 G HN 0.196 nan 8.290 nan 0.000 0.545 202 V N 0.633 120.579 119.914 0.052 0.000 2.358 202 V HA -0.112 4.013 4.120 0.009 0.000 0.246 202 V C 2.944 179.120 176.094 0.138 0.000 1.047 202 V CA 1.632 64.005 62.300 0.121 0.000 1.035 202 V CB -0.400 31.477 31.823 0.091 0.000 0.658 202 V HN 0.261 nan 8.190 nan 0.000 0.452 203 R N -0.113 120.431 120.500 0.074 0.000 2.075 203 R HA -0.105 4.240 4.340 0.009 0.000 0.232 203 R C 2.467 178.792 176.300 0.043 0.000 1.126 203 R CA 1.424 57.554 56.100 0.050 0.000 0.963 203 R CB -0.482 29.836 30.300 0.030 0.000 0.858 203 R HN 0.444 nan 8.270 nan 0.000 0.435 204 R N 0.060 120.584 120.500 0.041 0.000 2.091 204 R HA -0.221 4.124 4.340 0.009 0.000 0.238 204 R C 2.209 178.542 176.300 0.056 0.000 1.136 204 R CA 1.582 57.694 56.100 0.020 0.000 0.959 204 R CB -0.475 29.822 30.300 -0.005 0.000 0.856 204 R HN 0.155 nan 8.270 nan 0.000 0.437 205 Y N 1.270 121.541 120.300 -0.047 0.000 2.114 205 Y HA -0.236 4.319 4.550 0.009 0.000 0.282 205 Y C 1.842 177.738 175.900 -0.006 0.000 1.165 205 Y CA 1.820 59.912 58.100 -0.013 0.000 1.148 205 Y CB -0.524 37.946 38.460 0.017 0.000 0.972 205 Y HN 0.075 nan 8.280 nan 0.000 0.504 206 L N -0.443 120.721 121.223 -0.099 0.000 2.141 206 L HA -0.186 4.159 4.340 0.009 0.000 0.209 206 L C 2.085 178.849 176.870 -0.176 0.000 1.094 206 L CA 1.371 56.062 54.840 -0.247 0.000 0.763 206 L CB -0.524 41.472 42.059 -0.105 0.000 0.908 206 L HN 0.105 nan 8.230 nan 0.000 0.437 207 D N -0.558 119.798 120.400 -0.074 0.000 2.144 207 D HA -0.125 4.520 4.640 0.009 0.000 0.200 207 D C 2.402 178.676 176.300 -0.043 0.000 0.978 207 D CA 1.207 55.180 54.000 -0.046 0.000 0.833 207 D CB 0.012 40.797 40.800 -0.025 0.000 0.961 207 D HN 0.122 nan 8.370 nan 0.000 0.470 208 S N 0.446 116.117 115.700 -0.050 0.000 2.382 208 S HA -0.118 4.357 4.470 0.009 0.000 0.228 208 S C 2.099 176.792 174.600 0.154 0.000 1.027 208 S CA 1.037 59.215 58.200 -0.038 0.000 0.991 208 S CB -0.201 62.821 63.200 -0.298 0.000 0.823 208 S HN 0.360 nan 8.310 nan 0.000 0.469 209 A N 1.474 124.346 122.820 0.087 0.000 1.933 209 A HA 0.022 4.348 4.320 0.009 0.000 0.218 209 A C 2.058 179.602 177.584 -0.066 0.000 1.175 209 A CA 1.242 53.188 52.037 -0.152 0.000 0.628 209 A CB -0.593 17.858 19.000 -0.915 0.000 0.814 209 A HN 0.482 nan 8.150 nan 0.000 0.444 210 M N -0.782 118.788 119.600 -0.051 0.000 2.557 210 M HA -0.098 4.388 4.480 0.009 0.000 0.259 210 M C 1.418 177.768 176.300 0.085 0.000 1.086 210 M CA 0.911 56.257 55.300 0.076 0.000 1.096 210 M CB -0.030 32.586 32.600 0.027 0.000 1.424 210 M HN 0.483 nan 8.290 nan 0.000 0.488 211 Q N -0.430 119.417 119.800 0.079 0.000 2.247 211 Q HA 0.116 4.461 4.340 0.009 0.000 0.211 211 Q C -0.401 175.663 176.000 0.106 0.000 0.861 211 Q CA 0.010 55.859 55.803 0.077 0.000 0.949 211 Q CB 0.817 29.584 28.738 0.049 0.000 1.115 211 Q HN 0.242 nan 8.270 nan 0.000 0.507 212 E N 1.664 121.950 120.200 0.143 0.000 2.146 212 E HA 0.034 4.390 4.350 0.009 0.000 0.282 212 E C 0.476 177.136 176.600 0.100 0.000 0.989 212 E CA -0.121 56.362 56.400 0.138 0.000 0.799 212 E CB 1.286 31.078 29.700 0.154 0.000 1.088 212 E HN 0.251 nan 8.360 nan 0.000 0.397 213 K N 2.537 122.977 120.400 0.067 0.000 2.077 213 K HA -0.273 4.052 4.320 0.009 0.000 0.213 213 K C 0.927 177.539 176.600 0.020 0.000 1.051 213 K CA 1.700 58.014 56.287 0.046 0.000 0.929 213 K CB -0.028 32.478 32.500 0.011 0.000 0.715 213 K HN 0.150 nan 8.250 nan 0.000 0.451 214 E N 0.065 120.255 120.200 -0.017 0.000 2.204 214 E HA -0.095 4.260 4.350 0.009 0.000 0.194 214 E C 1.646 178.195 176.600 -0.086 0.000 0.989 214 E CA 1.101 57.452 56.400 -0.083 0.000 0.824 214 E CB -0.215 29.433 29.700 -0.087 0.000 0.756 214 E HN 0.443 nan 8.360 nan 0.000 0.477 215 F N 0.971 120.832 119.950 -0.149 0.000 2.179 215 F HA 0.068 4.600 4.527 0.008 0.000 0.292 215 F C 2.079 177.791 175.800 -0.148 0.000 1.089 215 F CA 1.045 58.940 58.000 -0.174 0.000 1.295 215 F CB 0.131 39.010 39.000 -0.200 0.000 1.041 215 F HN -0.200 nan 8.300 nan 0.000 0.487 216 K N -0.876 119.526 120.400 0.003 0.000 2.097 216 K HA -0.274 4.051 4.320 0.009 0.000 0.206 216 K C 2.147 178.665 176.600 -0.137 0.000 1.049 216 K CA 1.813 58.062 56.287 -0.063 0.000 0.933 216 K CB -0.663 31.867 32.500 0.051 0.000 0.717 216 K HN 0.443 nan 8.250 nan 0.000 0.442 217 Y N 0.868 121.038 120.300 -0.217 0.000 2.373 217 Y HA -0.121 4.434 4.550 0.008 0.000 0.293 217 Y C 1.775 177.478 175.900 -0.329 0.000 1.129 217 Y CA 1.704 59.676 58.100 -0.213 0.000 1.226 217 Y CB 0.193 38.544 38.460 -0.182 0.000 1.000 217 Y HN 0.239 nan 8.280 nan 0.000 0.549 218 T N -3.368 110.967 114.554 -0.365 0.000 3.092 218 T HA 0.112 4.467 4.350 0.009 0.000 0.258 218 T C 0.232 174.709 174.700 -0.372 0.000 1.031 218 T CA -0.190 61.605 62.100 -0.509 0.000 0.925 218 T CB -1.137 67.264 68.868 -0.778 0.000 1.036 218 T HN 0.223 nan 8.240 nan 0.000 0.544 219 C N 5.015 124.049 119.300 -0.444 0.000 2.394 219 C HA 0.563 5.029 4.460 0.009 0.000 0.362 219 C C -1.959 172.930 174.990 -0.168 0.000 1.268 219 C CA -2.334 56.423 59.018 -0.435 0.000 1.828 219 C CB 0.029 27.386 27.740 -0.638 0.000 2.442 219 C HN 0.427 nan 8.230 nan 0.000 0.549 220 P HA 0.055 nan 4.420 nan 0.000 0.270 220 P C -0.300 177.058 177.300 0.097 0.000 1.223 220 P CA 0.185 63.319 63.100 0.055 0.000 0.785 220 P CB 0.263 32.032 31.700 0.115 0.000 0.923 221 H N 1.007 120.099 119.070 0.037 0.000 2.771 221 H HA 0.066 4.627 4.556 0.009 0.000 0.364 221 H C 1.091 176.461 175.328 0.070 0.000 1.133 221 H CA 0.507 56.582 56.048 0.044 0.000 1.423 221 H CB 0.864 30.639 29.762 0.022 0.000 1.425 221 H HN 0.281 nan 8.280 nan 0.000 0.606 222 S N 3.149 118.663 115.700 -0.309 0.000 2.383 222 S HA -0.196 4.280 4.470 0.009 0.000 0.229 222 S C 2.233 176.902 174.600 0.116 0.000 1.030 222 S CA 1.147 59.298 58.200 -0.082 0.000 1.002 222 S CB -0.260 62.823 63.200 -0.195 0.000 0.829 222 S HN 0.728 nan 8.310 nan 0.000 0.467 223 A N 1.794 124.865 122.820 0.418 0.000 1.940 223 A HA -0.166 4.159 4.320 0.009 0.000 0.219 223 A C 2.067 179.731 177.584 0.134 0.000 1.176 223 A CA 1.386 53.551 52.037 0.214 0.000 0.631 223 A CB -0.413 18.675 19.000 0.147 0.000 0.814 223 A HN 0.415 nan 8.150 nan 0.000 0.446 224 E N -0.079 120.225 120.200 0.173 0.000 2.072 224 E HA -0.134 4.221 4.350 0.009 0.000 0.191 224 E C 2.012 178.701 176.600 0.148 0.000 0.985 224 E CA 1.114 57.601 56.400 0.146 0.000 0.801 224 E CB -0.423 29.378 29.700 0.169 0.000 0.750 224 E HN 0.748 nan 8.360 nan 0.000 0.452 225 I N 1.046 121.716 120.570 0.168 0.000 2.226 225 I HA -0.258 3.917 4.170 0.009 0.000 0.245 225 I C 2.506 178.724 176.117 0.169 0.000 1.100 225 I CA 0.896 62.303 61.300 0.180 0.000 1.374 225 I CB -0.240 37.859 38.000 0.166 0.000 1.057 225 I HN 0.034 nan 8.210 nan 0.000 0.413 226 L N 0.380 121.677 121.223 0.124 0.000 2.093 226 L HA -0.162 4.183 4.340 0.009 0.000 0.208 226 L C 2.811 179.848 176.870 0.278 0.000 1.085 226 L CA 1.180 56.126 54.840 0.176 0.000 0.755 226 L CB -0.664 41.301 42.059 -0.158 0.000 0.904 226 L HN 0.236 nan 8.230 nan 0.000 0.435 227 A N -0.002 122.902 122.820 0.140 0.000 1.969 227 A HA -0.101 4.224 4.320 0.009 0.000 0.218 227 A C 2.494 180.107 177.584 0.048 0.000 1.169 227 A CA 1.479 53.577 52.037 0.102 0.000 0.635 227 A CB -0.508 18.529 19.000 0.062 0.000 0.810 227 A HN 0.391 nan 8.150 nan 0.000 0.445 228 A N -1.918 120.900 122.820 -0.003 0.000 2.015 228 A HA -0.007 4.318 4.320 0.009 0.000 0.219 228 A C 1.846 179.265 177.584 -0.274 0.000 1.163 228 A CA 1.334 53.263 52.037 -0.181 0.000 0.646 228 A CB -0.550 18.174 19.000 -0.459 0.000 0.806 228 A HN 0.604 nan 8.150 nan 0.000 0.448 229 Y N -1.167 119.074 120.300 -0.100 0.000 2.449 229 Y HA 0.251 4.805 4.550 0.007 0.000 0.254 229 Y C 1.387 177.046 175.900 -0.402 0.000 1.140 229 Y CA -0.176 57.814 58.100 -0.183 0.000 1.272 229 Y CB 0.118 38.534 38.460 -0.073 0.000 1.114 229 Y HN 0.224 nan 8.280 nan 0.000 0.525 230 R N 0.000 120.418 120.500 -0.136 0.000 2.786 230 R HA 0.000 4.345 4.340 0.009 0.000 0.208 230 R CA 0.000 55.990 56.100 -0.183 0.000 0.921 230 R CB 0.000 30.357 30.300 0.094 0.000 0.687 230 R HN 0.000 nan 8.270 nan 0.000 0.535