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 1prt_1_C DATA FIRST_RESID 4 DATA SEQUENCE GIVIPPKALF TQQGGAYGRc PNGTRALTVA ELRGNAELQT YLRQITPGWS DATA SEQUENCE IYGLYDGTYL GQAYGGIIKD APPGAGFIYR ETFcITTIYK TGQPAADHYY DATA SEQUENCE SKVTATRLLA STNSRLcAVF VRDGQSVIGA cASPYEGRYR DMYDALRRLL DATA SEQUENCE YMIYMSGLAV RVHVSKEEQY YDYEDATFQT YALTGISLcN PAASIc 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 4 G C 0.000 174.887 174.900 -0.022 0.000 0.946 4 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 5 I N -0.665 119.891 120.570 -0.025 0.000 3.269 5 I HA 0.741 4.907 4.170 -0.005 0.000 0.287 5 I C -0.270 175.823 176.117 -0.040 0.000 1.152 5 I CA -0.906 60.366 61.300 -0.047 0.000 1.263 5 I CB 1.066 39.042 38.000 -0.039 0.000 1.439 5 I HN 0.210 nan 8.210 nan 0.000 0.637 6 V N 4.275 124.156 119.914 -0.056 0.000 2.427 6 V HA 0.331 4.448 4.120 -0.005 0.000 0.286 6 V C 0.190 176.296 176.094 0.020 0.000 1.034 6 V CA -0.555 61.737 62.300 -0.015 0.000 0.893 6 V CB 1.182 32.980 31.823 -0.043 0.000 0.982 6 V HN 0.408 nan 8.190 nan 0.000 0.452 7 I N 6.042 126.619 120.570 0.012 0.000 2.328 7 I HA 0.381 4.547 4.170 -0.005 0.000 0.287 7 I C -2.382 173.635 176.117 -0.167 0.000 1.012 7 I CA -2.884 58.388 61.300 -0.047 0.000 1.195 7 I CB 0.812 38.782 38.000 -0.049 0.000 1.350 7 I HN 0.361 nan 8.210 nan 0.000 0.464 8 P HA 0.091 nan 4.420 nan 0.000 0.260 8 P C -2.400 174.580 177.300 -0.532 0.000 1.172 8 P CA -0.373 62.251 63.100 -0.793 0.000 0.760 8 P CB -0.099 31.273 31.700 -0.547 0.000 0.773 9 P HA 0.009 nan 4.420 nan 0.000 0.271 9 P C 1.025 178.136 177.300 -0.316 0.000 1.216 9 P CA -0.218 62.627 63.100 -0.425 0.000 0.776 9 P CB 0.591 31.943 31.700 -0.580 0.000 0.881 10 K N 3.519 123.784 120.400 -0.225 0.000 2.144 10 K HA -0.295 4.022 4.320 -0.005 0.000 0.209 10 K C 1.526 178.012 176.600 -0.190 0.000 1.047 10 K CA 2.146 58.312 56.287 -0.203 0.000 0.927 10 K CB -0.633 31.729 32.500 -0.231 0.000 0.716 10 K HN 0.482 nan 8.250 nan 0.000 0.454 11 A N 0.916 123.629 122.820 -0.178 0.000 2.178 11 A HA -0.052 4.265 4.320 -0.005 0.000 0.218 11 A C 1.852 179.397 177.584 -0.065 0.000 1.157 11 A CA 0.969 52.937 52.037 -0.116 0.000 0.689 11 A CB -0.364 18.608 19.000 -0.048 0.000 0.787 11 A HN 0.374 nan 8.150 nan 0.000 0.465 12 L N -1.937 119.225 121.223 -0.101 0.000 2.591 12 L HA 0.164 4.501 4.340 -0.005 0.000 0.228 12 L C 0.575 177.410 176.870 -0.058 0.000 1.133 12 L CA -0.383 54.412 54.840 -0.076 0.000 0.880 12 L CB -0.286 41.672 42.059 -0.169 0.000 1.033 12 L HN 0.388 nan 8.230 nan 0.000 0.450 13 F N 2.083 121.928 119.950 -0.176 0.000 2.502 13 F HA 0.024 4.548 4.527 -0.005 0.000 0.361 13 F C 0.923 176.647 175.800 -0.126 0.000 1.157 13 F CA -0.477 57.420 58.000 -0.171 0.000 1.096 13 F CB 0.066 38.938 39.000 -0.215 0.000 1.141 13 F HN -0.111 nan 8.300 nan 0.000 0.579 14 T N 6.372 120.685 114.554 -0.402 0.000 2.758 14 T HA -0.099 4.248 4.350 -0.005 0.000 0.281 14 T C 1.354 175.943 174.700 -0.185 0.000 0.963 14 T CA -0.113 61.840 62.100 -0.246 0.000 1.201 14 T CB 0.675 69.392 68.868 -0.251 0.000 0.906 14 T HN 0.670 nan 8.240 nan 0.000 0.528 15 Q N 2.349 122.160 119.800 0.017 0.000 1.967 15 Q HA -0.156 4.181 4.340 -0.005 0.000 0.210 15 Q C 0.678 176.707 176.000 0.047 0.000 1.005 15 Q CA 1.628 57.496 55.803 0.109 0.000 0.862 15 Q CB 0.034 28.822 28.738 0.084 0.000 0.939 15 Q HN 0.595 nan 8.270 nan 0.000 0.417 16 Q N 0.984 120.789 119.800 0.009 0.000 2.566 16 Q HA 0.302 4.639 4.340 -0.005 0.000 0.221 16 Q C -0.166 175.815 176.000 -0.032 0.000 1.195 16 Q CA -0.006 55.800 55.803 0.006 0.000 0.967 16 Q CB 0.319 29.062 28.738 0.009 0.000 1.337 16 Q HN 0.336 nan 8.270 nan 0.000 0.553 17 G N 0.922 109.694 108.800 -0.047 0.000 2.744 17 G HA2 0.233 4.190 3.960 -0.005 0.000 0.257 17 G HA3 0.233 4.190 3.960 -0.005 0.000 0.257 17 G C 0.588 175.460 174.900 -0.047 0.000 1.244 17 G CA -0.006 45.045 45.100 -0.081 0.000 0.916 17 G HN 0.533 nan 8.290 nan 0.000 0.564 18 G N -1.336 107.426 108.800 -0.064 0.000 2.647 18 G HA2 0.564 4.520 3.960 -0.005 0.000 0.271 18 G HA3 0.564 4.520 3.960 -0.005 0.000 0.271 18 G C -0.041 174.811 174.900 -0.079 0.000 1.300 18 G CA 0.444 45.499 45.100 -0.076 0.000 0.997 18 G HN 1.493 nan 8.290 nan 0.000 0.533 19 A N -1.640 121.119 122.820 -0.102 0.000 2.411 19 A HA 0.587 4.904 4.320 -0.005 0.000 0.285 19 A C -0.871 176.658 177.584 -0.092 0.000 1.129 19 A CA -0.616 51.318 52.037 -0.173 0.000 0.736 19 A CB 0.416 19.321 19.000 -0.159 0.000 1.186 19 A HN 1.238 nan 8.150 nan 0.000 0.445 20 Y N 0.738 121.040 120.300 0.003 0.000 3.305 20 Y HA -0.219 4.328 4.550 -0.006 0.000 0.209 20 Y C 1.597 177.432 175.900 -0.107 0.000 1.354 20 Y CA 1.315 59.419 58.100 0.007 0.000 1.392 20 Y CB -1.571 36.899 38.460 0.017 0.000 1.446 20 Y HN 2.339 nan 8.280 nan 0.000 0.553 21 G N -0.672 108.008 108.800 -0.201 0.000 2.184 21 G HA2 -0.380 3.577 3.960 -0.005 0.000 0.264 21 G HA3 -0.380 3.577 3.960 -0.005 0.000 0.264 21 G C 0.546 175.101 174.900 -0.576 0.000 0.975 21 G CA 0.155 44.709 45.100 -0.910 0.000 0.642 21 G HN 0.452 nan 8.290 nan 0.000 0.536 22 R N 0.789 121.143 120.500 -0.242 0.000 3.171 22 R HA 0.389 4.726 4.340 -0.005 0.000 0.241 22 R C 0.321 176.539 176.300 -0.136 0.000 1.421 22 R CA -0.232 55.774 56.100 -0.157 0.000 1.444 22 R CB -1.035 29.226 30.300 -0.065 0.000 1.247 22 R HN 0.316 nan 8.270 nan 0.000 0.636 23 c N 4.811 123.310 118.600 -0.167 0.000 2.611 23 c HA 0.107 4.674 4.570 -0.005 0.000 0.416 23 c C -1.391 172.640 174.090 -0.099 0.000 1.366 23 c CA -0.747 55.506 56.329 -0.126 0.000 1.761 23 c CB 0.361 42.797 42.510 -0.124 0.000 2.619 23 c HN 0.551 nan 8.230 nan 0.000 0.606 24 P HA -0.019 nan 4.420 nan 0.000 0.270 24 P C -0.524 176.730 177.300 -0.077 0.000 1.227 24 P CA 0.124 63.182 63.100 -0.069 0.000 0.788 24 P CB 0.393 32.059 31.700 -0.058 0.000 0.926 25 N N -0.268 118.384 118.700 -0.080 0.000 2.353 25 N HA 0.215 4.952 4.740 -0.005 0.000 0.248 25 N C 1.543 176.999 175.510 -0.091 0.000 1.240 25 N CA 1.930 54.920 53.050 -0.100 0.000 0.862 25 N CB -0.344 38.070 38.487 -0.121 0.000 1.086 25 N HN 0.781 nan 8.380 nan 0.000 0.453 26 G N 0.002 108.743 108.800 -0.098 0.000 2.225 26 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.254 26 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.254 26 G C 0.216 175.091 174.900 -0.041 0.000 0.988 26 G CA 0.637 45.697 45.100 -0.067 0.000 0.625 26 G HN 0.813 nan 8.290 nan 0.000 0.527 27 T N -1.973 112.547 114.554 -0.058 0.000 2.940 27 T HA 0.773 5.120 4.350 -0.005 0.000 0.288 27 T C -0.394 174.265 174.700 -0.068 0.000 1.033 27 T CA -0.294 61.772 62.100 -0.057 0.000 1.033 27 T CB 2.865 71.687 68.868 -0.077 0.000 1.079 27 T HN 0.745 nan 8.240 nan 0.000 0.496 28 R N 0.651 121.114 120.500 -0.062 0.000 2.548 28 R HA 0.572 4.909 4.340 -0.005 0.000 0.280 28 R C -0.735 175.541 176.300 -0.040 0.000 1.061 28 R CA -0.709 55.355 56.100 -0.060 0.000 0.915 28 R CB 1.821 32.088 30.300 -0.055 0.000 1.210 28 R HN 1.031 nan 8.270 nan 0.000 0.442 29 A N 4.586 127.398 122.820 -0.014 0.000 2.572 29 A HA -0.011 4.306 4.320 -0.005 0.000 0.256 29 A C 0.216 177.867 177.584 0.110 0.000 1.041 29 A CA -0.025 52.062 52.037 0.083 0.000 0.790 29 A CB -0.296 18.843 19.000 0.231 0.000 0.947 29 A HN 0.597 nan 8.150 nan 0.000 0.518 30 L N 3.974 125.271 121.223 0.125 0.000 2.461 30 L HA 0.437 4.774 4.340 -0.005 0.000 0.272 30 L C 1.003 177.997 176.870 0.207 0.000 1.197 30 L CA 1.229 56.151 54.840 0.137 0.000 0.836 30 L CB 0.586 42.750 42.059 0.174 0.000 1.105 30 L HN 0.864 nan 8.230 nan 0.000 0.477 31 T N 1.194 115.854 114.554 0.177 0.000 2.952 31 T HA 0.439 4.786 4.350 -0.005 0.000 0.286 31 T C 1.222 176.027 174.700 0.175 0.000 1.024 31 T CA -0.215 62.014 62.100 0.214 0.000 1.029 31 T CB 1.245 70.236 68.868 0.206 0.000 1.094 31 T HN 0.718 nan 8.240 nan 0.000 0.515 32 V N -0.288 119.722 119.914 0.159 0.000 2.548 32 V HA 0.126 4.243 4.120 -0.005 0.000 0.249 32 V C 2.826 178.985 176.094 0.107 0.000 1.055 32 V CA 1.530 63.913 62.300 0.138 0.000 1.065 32 V CB -1.811 30.079 31.823 0.112 0.000 0.681 32 V HN 1.044 nan 8.190 nan 0.000 0.462 33 A N 0.508 123.384 122.820 0.093 0.000 1.940 33 A HA -0.225 4.091 4.320 -0.005 0.000 0.219 33 A C 2.131 179.750 177.584 0.058 0.000 1.176 33 A CA 2.170 54.247 52.037 0.068 0.000 0.631 33 A CB -0.576 18.461 19.000 0.062 0.000 0.814 33 A HN 0.719 nan 8.150 nan 0.000 0.446 34 E N -0.931 119.310 120.200 0.067 0.000 2.016 34 E HA -0.118 4.229 4.350 -0.005 0.000 0.190 34 E C 1.955 178.586 176.600 0.052 0.000 0.985 34 E CA 1.029 57.456 56.400 0.046 0.000 0.802 34 E CB -0.297 29.429 29.700 0.043 0.000 0.762 34 E HN 0.450 nan 8.360 nan 0.000 0.448 35 L N 1.503 122.781 121.223 0.092 0.000 2.129 35 L HA -0.188 4.148 4.340 -0.005 0.000 0.212 35 L C 2.172 179.092 176.870 0.084 0.000 1.087 35 L CA 1.658 56.559 54.840 0.102 0.000 0.757 35 L CB -0.318 41.847 42.059 0.176 0.000 0.896 35 L HN -0.083 nan 8.230 nan 0.000 0.434 36 R N -0.254 120.296 120.500 0.083 0.000 2.082 36 R HA -0.064 4.273 4.340 -0.005 0.000 0.234 36 R C 2.217 178.543 176.300 0.042 0.000 1.136 36 R CA 1.695 57.836 56.100 0.068 0.000 0.935 36 R CB -1.260 29.076 30.300 0.060 0.000 0.842 36 R HN 0.491 nan 8.270 nan 0.000 0.430 37 G N -0.127 108.690 108.800 0.029 0.000 2.559 37 G HA2 -0.201 3.755 3.960 -0.005 0.000 0.216 37 G HA3 -0.201 3.755 3.960 -0.005 0.000 0.216 37 G C 0.464 175.363 174.900 -0.000 0.000 1.126 37 G CA 0.138 45.245 45.100 0.013 0.000 0.778 37 G HN 0.219 nan 8.290 nan 0.000 0.543 38 N N 0.868 119.566 118.700 -0.003 0.000 2.645 38 N HA 0.396 5.132 4.740 -0.005 0.000 0.233 38 N C 1.420 176.919 175.510 -0.019 0.000 1.058 38 N CA 0.279 53.314 53.050 -0.025 0.000 0.942 38 N CB 1.131 39.591 38.487 -0.045 0.000 1.210 38 N HN 0.036 nan 8.380 nan 0.000 0.512 39 A N 3.831 126.641 122.820 -0.016 0.000 1.865 39 A HA -0.184 4.133 4.320 -0.005 0.000 0.217 39 A C 1.809 179.381 177.584 -0.020 0.000 1.191 39 A CA 1.507 53.538 52.037 -0.010 0.000 0.623 39 A CB -0.351 18.644 19.000 -0.009 0.000 0.826 39 A HN 0.760 nan 8.150 nan 0.000 0.444 40 E N -0.410 119.768 120.200 -0.036 0.000 2.110 40 E HA -0.146 4.200 4.350 -0.005 0.000 0.193 40 E C 2.024 178.594 176.600 -0.051 0.000 0.988 40 E CA 0.982 57.356 56.400 -0.044 0.000 0.804 40 E CB -0.278 29.383 29.700 -0.065 0.000 0.745 40 E HN 0.602 nan 8.360 nan 0.000 0.458 41 L N 1.038 122.214 121.223 -0.080 0.000 2.056 41 L HA -0.239 4.098 4.340 -0.005 0.000 0.207 41 L C 2.336 179.136 176.870 -0.116 0.000 1.078 41 L CA 1.494 56.262 54.840 -0.121 0.000 0.749 41 L CB -0.189 41.791 42.059 -0.132 0.000 0.901 41 L HN 0.237 nan 8.230 nan 0.000 0.433 42 Q N -0.813 118.951 119.800 -0.059 0.000 2.030 42 Q HA -0.223 4.113 4.340 -0.005 0.000 0.204 42 Q C 1.953 177.938 176.000 -0.025 0.000 0.986 42 Q CA 2.423 58.215 55.803 -0.017 0.000 0.843 42 Q CB -0.372 28.393 28.738 0.045 0.000 0.904 42 Q HN 0.501 nan 8.270 nan 0.000 0.420 43 T N 0.554 115.101 114.554 -0.012 0.000 2.699 43 T HA -0.240 4.107 4.350 -0.005 0.000 0.268 43 T C 1.509 176.197 174.700 -0.021 0.000 1.036 43 T CA 1.714 63.809 62.100 -0.009 0.000 1.147 43 T CB -0.520 68.347 68.868 -0.002 0.000 0.862 43 T HN 0.376 nan 8.240 nan 0.000 0.446 44 Y N 1.439 121.630 120.300 -0.182 0.000 2.200 44 Y HA -0.064 4.483 4.550 -0.005 0.000 0.290 44 Y C 1.999 177.728 175.900 -0.285 0.000 1.137 44 Y CA 0.726 58.682 58.100 -0.240 0.000 1.163 44 Y CB -0.637 37.628 38.460 -0.325 0.000 0.988 44 Y HN 0.014 nan 8.280 nan 0.000 0.518 45 L N 1.046 121.988 121.223 -0.469 0.000 2.042 45 L HA -0.221 4.116 4.340 -0.005 0.000 0.210 45 L C 2.459 179.171 176.870 -0.264 0.000 1.076 45 L CA 1.731 56.235 54.840 -0.560 0.000 0.749 45 L CB -1.145 40.590 42.059 -0.539 0.000 0.893 45 L HN 0.247 nan 8.230 nan 0.000 0.432 46 R N -1.142 119.301 120.500 -0.096 0.000 2.200 46 R HA -0.161 4.176 4.340 -0.005 0.000 0.234 46 R C 1.964 178.213 176.300 -0.085 0.000 1.127 46 R CA 0.858 56.947 56.100 -0.019 0.000 0.989 46 R CB -0.095 30.204 30.300 -0.001 0.000 0.869 46 R HN 0.541 nan 8.270 nan 0.000 0.459 47 Q N -0.285 119.410 119.800 -0.175 0.000 2.297 47 Q HA -0.003 4.334 4.340 -0.005 0.000 0.203 47 Q C 1.882 177.754 176.000 -0.213 0.000 0.931 47 Q CA 0.636 56.340 55.803 -0.165 0.000 0.885 47 Q CB 0.153 28.805 28.738 -0.143 0.000 0.991 47 Q HN 0.228 nan 8.270 nan 0.000 0.498 48 I N 0.751 121.090 120.570 -0.386 0.000 3.226 48 I HA -0.006 4.161 4.170 -0.005 0.000 0.277 48 I C 0.100 176.101 176.117 -0.194 0.000 1.243 48 I CA 0.723 61.804 61.300 -0.364 0.000 1.459 48 I CB 0.297 37.886 38.000 -0.684 0.000 1.093 48 I HN -0.152 nan 8.210 nan 0.000 0.453 49 T N 5.603 120.080 114.554 -0.128 0.000 2.752 49 T HA 0.246 4.593 4.350 -0.005 0.000 0.295 49 T C -2.358 172.405 174.700 0.105 0.000 0.923 49 T CA -0.939 61.204 62.100 0.072 0.000 1.112 49 T CB 0.401 69.422 68.868 0.254 0.000 0.884 49 T HN 0.195 nan 8.240 nan 0.000 0.525 50 P HA 0.244 nan 4.420 nan 0.000 0.276 50 P C 0.391 177.751 177.300 0.101 0.000 1.244 50 P CA -0.475 62.691 63.100 0.109 0.000 0.801 50 P CB 0.626 32.403 31.700 0.128 0.000 1.006 51 G N 0.937 109.762 108.800 0.042 0.000 2.353 51 G HA2 0.083 4.040 3.960 -0.005 0.000 0.239 51 G HA3 0.083 4.040 3.960 -0.005 0.000 0.239 51 G C -0.535 174.400 174.900 0.058 0.000 1.295 51 G CA -0.420 44.646 45.100 -0.057 0.000 0.884 51 G HN 0.612 nan 8.290 nan 0.000 0.537 52 W N 0.598 121.763 121.300 -0.226 0.000 4.706 52 W HA -0.193 4.464 4.660 -0.005 0.000 0.366 52 W C 0.611 177.183 176.519 0.088 0.000 1.382 52 W CA 0.502 57.627 57.345 -0.367 0.000 0.832 52 W CB -2.045 27.204 29.460 -0.351 0.000 2.504 52 W HN 0.562 nan 8.180 nan 0.000 1.403 53 S N 0.521 116.379 115.700 0.265 0.000 2.501 53 S HA 0.754 5.221 4.470 -0.005 0.000 0.301 53 S C -0.304 174.134 174.600 -0.270 0.000 1.096 53 S CA -0.829 57.367 58.200 -0.007 0.000 1.063 53 S CB 2.219 65.375 63.200 -0.073 0.000 1.042 53 S HN 0.215 nan 8.310 nan 0.000 0.494 54 I N 2.617 122.838 120.570 -0.582 0.000 2.493 54 I HA 0.546 4.713 4.170 -0.005 0.000 0.298 54 I C -1.804 173.729 176.117 -0.973 0.000 0.998 54 I CA -0.847 60.002 61.300 -0.752 0.000 1.137 54 I CB 0.932 38.427 38.000 -0.842 0.000 1.310 54 I HN 0.582 nan 8.210 nan 0.000 0.445 55 Y N 4.747 124.906 120.300 -0.234 0.000 2.376 55 Y HA 0.575 5.122 4.550 -0.005 0.000 0.340 55 Y C 0.656 176.404 175.900 -0.254 0.000 0.965 55 Y CA -0.840 57.079 58.100 -0.303 0.000 1.078 55 Y CB 1.893 39.938 38.460 -0.691 0.000 1.193 55 Y HN 0.567 nan 8.280 nan 0.000 0.452 56 G N 2.583 111.428 108.800 0.075 0.000 2.503 56 G HA2 0.517 4.474 3.960 -0.005 0.000 0.257 56 G HA3 0.517 4.474 3.960 -0.005 0.000 0.257 56 G C -1.085 173.878 174.900 0.106 0.000 1.214 56 G CA -0.128 45.090 45.100 0.197 0.000 0.839 56 G HN 0.410 nan 8.290 nan 0.000 0.559 57 L N -0.557 120.779 121.223 0.189 0.000 2.322 57 L HA 0.359 4.696 4.340 -0.005 0.000 0.252 57 L C 0.909 177.979 176.870 0.333 0.000 1.055 57 L CA -0.822 54.159 54.840 0.234 0.000 0.849 57 L CB 1.468 43.623 42.059 0.159 0.000 1.446 57 L HN 0.581 nan 8.230 nan 0.000 0.416 58 Y N 0.200 120.648 120.300 0.246 0.000 2.145 58 Y HA -0.160 4.388 4.550 -0.004 0.000 0.286 58 Y C 1.343 177.216 175.900 -0.045 0.000 1.145 58 Y CA 1.890 60.094 58.100 0.172 0.000 1.148 58 Y CB 0.137 38.704 38.460 0.178 0.000 0.981 58 Y HN 0.646 nan 8.280 nan 0.000 0.507 59 D N -0.462 119.900 120.400 -0.063 0.000 2.130 59 D HA 0.093 4.730 4.640 -0.005 0.000 0.292 59 D C 1.515 177.744 176.300 -0.120 0.000 1.146 59 D CA 0.898 54.793 54.000 -0.175 0.000 0.883 59 D CB -1.028 39.767 40.800 -0.008 0.000 0.936 59 D HN 0.358 nan 8.370 nan 0.000 0.298 60 G N -0.780 108.003 108.800 -0.029 0.000 2.597 60 G HA2 0.329 4.286 3.960 -0.005 0.000 0.194 60 G HA3 0.329 4.286 3.960 -0.005 0.000 0.194 60 G C -0.098 174.819 174.900 0.029 0.000 1.625 60 G CA 1.005 46.100 45.100 -0.008 0.000 1.050 60 G HN 0.498 nan 8.290 nan 0.000 0.531 61 T N -4.201 110.377 114.554 0.040 0.000 2.843 61 T HA 0.524 4.871 4.350 -0.005 0.000 0.302 61 T C -1.738 173.001 174.700 0.066 0.000 1.232 61 T CA -0.662 61.461 62.100 0.037 0.000 1.009 61 T CB 2.125 70.994 68.868 0.000 0.000 1.254 61 T HN 0.544 nan 8.240 nan 0.000 0.504 62 Y N 0.916 121.156 120.300 -0.100 0.000 2.361 62 Y HA 0.673 5.220 4.550 -0.004 0.000 0.337 62 Y C -1.417 174.456 175.900 -0.045 0.000 0.965 62 Y CA -1.448 56.647 58.100 -0.008 0.000 1.091 62 Y CB 1.273 39.786 38.460 0.089 0.000 1.182 62 Y HN 0.734 nan 8.280 nan 0.000 0.450 63 L N 6.327 127.257 121.223 -0.488 0.000 2.287 63 L HA 0.581 4.918 4.340 -0.005 0.000 0.287 63 L C 0.928 177.666 176.870 -0.220 0.000 1.022 63 L CA -1.141 53.463 54.840 -0.394 0.000 0.814 63 L CB 1.229 42.981 42.059 -0.512 0.000 1.217 63 L HN 0.883 nan 8.230 nan 0.000 0.420 64 G N 1.834 110.741 108.800 0.178 0.000 2.568 64 G HA2 -0.036 3.920 3.960 -0.005 0.000 0.231 64 G HA3 -0.036 3.920 3.960 -0.005 0.000 0.231 64 G C 0.938 175.806 174.900 -0.055 0.000 1.261 64 G CA -0.296 44.918 45.100 0.190 0.000 0.855 64 G HN 0.886 nan 8.290 nan 0.000 0.576 65 Q N 0.993 120.754 119.800 -0.065 0.000 2.404 65 Q HA -0.182 4.155 4.340 -0.005 0.000 0.214 65 Q C 2.245 178.037 176.000 -0.346 0.000 0.992 65 Q CA 2.197 57.905 55.803 -0.159 0.000 0.899 65 Q CB -0.946 27.738 28.738 -0.090 0.000 0.921 65 Q HN 0.653 nan 8.270 nan 0.000 0.453 66 A N 0.029 122.472 122.820 -0.628 0.000 1.897 66 A HA -0.091 4.226 4.320 -0.005 0.000 0.215 66 A C 1.425 178.251 177.584 -1.263 0.000 1.181 66 A CA 1.062 52.361 52.037 -1.231 0.000 0.620 66 A CB -0.722 16.819 19.000 -2.432 0.000 0.821 66 A HN 0.466 nan 8.150 nan 0.000 0.443 67 Y N -0.780 119.018 120.300 -0.837 0.000 2.583 67 Y HA 0.293 4.840 4.550 -0.005 0.000 0.293 67 Y C 1.882 177.579 175.900 -0.339 0.000 1.157 67 Y CA 0.533 58.319 58.100 -0.524 0.000 1.315 67 Y CB -0.110 38.143 38.460 -0.345 0.000 1.021 67 Y HN 0.462 nan 8.280 nan 0.000 0.536 68 G N -1.116 107.555 108.800 -0.215 0.000 2.148 68 G HA2 -0.025 3.932 3.960 -0.005 0.000 0.203 68 G HA3 -0.025 3.932 3.960 -0.005 0.000 0.203 68 G C 0.596 175.407 174.900 -0.148 0.000 0.993 68 G CA -0.115 44.893 45.100 -0.154 0.000 0.661 68 G HN 0.981 nan 8.290 nan 0.000 0.518 69 G N -0.353 108.317 108.800 -0.217 0.000 2.422 69 G HA2 -0.016 3.941 3.960 -0.005 0.000 0.290 69 G HA3 -0.016 3.941 3.960 -0.005 0.000 0.290 69 G C -0.074 174.613 174.900 -0.356 0.000 1.059 69 G CA 0.242 45.141 45.100 -0.336 0.000 1.242 69 G HN 1.150 nan 8.290 nan 0.000 0.520 70 I N 1.293 121.597 120.570 -0.444 0.000 2.377 70 I HA 0.437 4.604 4.170 -0.005 0.000 0.293 70 I C 0.813 176.789 176.117 -0.234 0.000 0.987 70 I CA -1.360 59.781 61.300 -0.265 0.000 1.185 70 I CB 1.620 39.510 38.000 -0.182 0.000 1.341 70 I HN 0.189 nan 8.210 nan 0.000 0.455 71 I N 6.456 126.995 120.570 -0.052 0.000 2.347 71 I HA 0.232 4.399 4.170 -0.005 0.000 0.283 71 I C 0.330 176.458 176.117 0.018 0.000 1.058 71 I CA -0.426 60.914 61.300 0.067 0.000 1.202 71 I CB 0.528 38.616 38.000 0.147 0.000 1.386 71 I HN 0.458 nan 8.210 nan 0.000 0.475 72 K N 5.377 125.773 120.400 -0.007 0.000 2.185 72 K HA 0.325 4.642 4.320 -0.005 0.000 0.269 72 K C -0.563 176.035 176.600 -0.004 0.000 0.987 72 K CA -0.632 55.643 56.287 -0.020 0.000 0.865 72 K CB 1.380 33.848 32.500 -0.054 0.000 1.090 72 K HN 0.312 nan 8.250 nan 0.000 0.450 73 D N 1.445 121.841 120.400 -0.007 0.000 2.312 73 D HA 0.410 5.047 4.640 -0.005 0.000 0.244 73 D C -0.448 175.832 176.300 -0.034 0.000 1.328 73 D CA 0.456 54.448 54.000 -0.014 0.000 0.965 73 D CB 0.618 41.409 40.800 -0.016 0.000 1.140 73 D HN 0.764 nan 8.370 nan 0.000 0.523 74 A N -0.915 121.868 122.820 -0.061 0.000 2.555 74 A HA 0.442 4.759 4.320 -0.005 0.000 0.299 74 A C -2.928 174.567 177.584 -0.147 0.000 0.962 74 A CA -1.141 50.842 52.037 -0.091 0.000 0.646 74 A CB -0.200 18.750 19.000 -0.083 0.000 1.327 74 A HN 0.328 nan 8.150 nan 0.000 0.428 75 P HA 0.343 nan 4.420 nan 0.000 0.270 75 P C -2.561 174.514 177.300 -0.375 0.000 1.223 75 P CA -0.761 62.206 63.100 -0.221 0.000 0.785 75 P CB -0.061 31.535 31.700 -0.173 0.000 0.923 76 P HA -0.032 nan 4.420 nan 0.000 0.261 76 P C 0.772 177.675 177.300 -0.661 0.000 1.203 76 P CA 1.104 63.708 63.100 -0.827 0.000 0.767 76 P CB -0.115 31.151 31.700 -0.724 0.000 0.785 77 G N 3.201 111.412 108.800 -0.980 0.000 2.176 77 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.253 77 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.253 77 G C 0.999 175.378 174.900 -0.867 0.000 0.979 77 G CA 0.344 44.639 45.100 -1.342 0.000 0.641 77 G HN 0.676 nan 8.290 nan 0.000 0.530 78 A N 0.367 122.846 122.820 -0.567 0.000 1.872 78 A HA 0.430 4.747 4.320 -0.005 0.000 0.214 78 A C 2.618 180.051 177.584 -0.252 0.000 1.187 78 A CA 2.095 53.939 52.037 -0.321 0.000 0.614 78 A CB -0.797 18.063 19.000 -0.233 0.000 0.826 78 A HN 1.573 nan 8.150 nan 0.000 0.442 79 G N -1.749 106.929 108.800 -0.203 0.000 2.776 79 G HA2 0.042 3.998 3.960 -0.005 0.000 0.209 79 G HA3 0.042 3.998 3.960 -0.005 0.000 0.209 79 G C 0.797 175.819 174.900 0.203 0.000 1.145 79 G CA 0.224 45.346 45.100 0.037 0.000 0.791 79 G HN 0.346 nan 8.290 nan 0.000 0.530 80 F N 1.284 121.236 119.950 0.003 0.000 2.699 80 F HA 0.116 4.640 4.527 -0.004 0.000 0.298 80 F C 2.518 178.352 175.800 0.058 0.000 1.154 80 F CA -0.948 57.087 58.000 0.060 0.000 1.457 80 F CB -0.464 38.570 39.000 0.057 0.000 1.106 80 F HN 0.304 nan 8.300 nan 0.000 0.585 81 I N -2.745 117.846 120.570 0.035 0.000 2.361 81 I HA -0.203 3.964 4.170 -0.005 0.000 0.251 81 I C 0.362 176.503 176.117 0.041 0.000 1.133 81 I CA 0.826 62.057 61.300 -0.116 0.000 1.413 81 I CB -1.058 36.698 38.000 -0.405 0.000 1.073 81 I HN -0.209 nan 8.210 nan 0.000 0.424 82 Y N 1.943 122.396 120.300 0.255 0.000 2.319 82 Y HA 0.264 4.810 4.550 -0.006 0.000 0.328 82 Y C 1.792 177.781 175.900 0.147 0.000 1.133 82 Y CA -0.755 57.473 58.100 0.213 0.000 1.265 82 Y CB 0.415 38.914 38.460 0.066 0.000 1.218 82 Y HN -0.007 nan 8.280 nan 0.000 0.508 83 R N 1.154 121.714 120.500 0.100 0.000 2.136 83 R HA -0.183 4.153 4.340 -0.005 0.000 0.242 83 R C 0.136 176.260 176.300 -0.293 0.000 1.131 83 R CA 1.631 57.341 56.100 -0.650 0.000 0.937 83 R CB 0.041 30.098 30.300 -0.405 0.000 0.863 83 R HN 0.641 nan 8.270 nan 0.000 0.435 84 E N 1.307 121.504 120.200 -0.004 0.000 2.194 84 E HA 0.111 4.458 4.350 -0.005 0.000 0.284 84 E C -1.163 175.545 176.600 0.181 0.000 1.035 84 E CA 0.082 56.569 56.400 0.146 0.000 0.836 84 E CB 1.636 31.589 29.700 0.422 0.000 1.070 84 E HN 0.242 nan 8.360 nan 0.000 0.401 85 T N 4.011 118.634 114.554 0.116 0.000 2.829 85 T HA 0.361 4.708 4.350 -0.005 0.000 0.280 85 T C -0.162 174.652 174.700 0.191 0.000 0.999 85 T CA -0.612 61.551 62.100 0.105 0.000 0.983 85 T CB 0.403 69.278 68.868 0.012 0.000 0.968 85 T HN 0.147 nan 8.240 nan 0.000 0.446 86 F N 2.145 122.102 119.950 0.012 0.000 2.467 86 F HA 0.385 4.909 4.527 -0.005 0.000 0.362 86 F C 0.647 176.312 175.800 -0.224 0.000 1.090 86 F CA -1.660 56.240 58.000 -0.168 0.000 1.202 86 F CB -0.298 38.678 39.000 -0.040 0.000 1.113 86 F HN 0.497 nan 8.300 nan 0.000 0.541 87 c N 5.361 123.821 118.600 -0.234 0.000 2.712 87 c HA 0.764 5.331 4.570 -0.005 0.000 0.308 87 c C 0.115 174.011 174.090 -0.324 0.000 1.201 87 c CA -1.098 55.106 56.329 -0.207 0.000 1.554 87 c CB 1.270 43.684 42.510 -0.160 0.000 2.117 87 c HN 0.711 nan 8.230 nan 0.000 0.480 88 I N -0.140 120.321 120.570 -0.181 0.000 2.693 88 I HA 0.738 4.905 4.170 -0.005 0.000 0.303 88 I C 0.151 176.223 176.117 -0.076 0.000 1.025 88 I CA -0.212 60.996 61.300 -0.153 0.000 1.086 88 I CB 1.862 39.792 38.000 -0.117 0.000 1.268 88 I HN 0.692 nan 8.210 nan 0.000 0.440 89 T N -0.138 114.393 114.554 -0.039 0.000 2.817 89 T HA 0.200 4.547 4.350 -0.005 0.000 0.293 89 T C 1.239 176.009 174.700 0.115 0.000 0.964 89 T CA -0.081 62.035 62.100 0.027 0.000 1.085 89 T CB 1.002 69.896 68.868 0.044 0.000 0.921 89 T HN 0.840 nan 8.240 nan 0.000 0.502 90 T N 1.522 116.157 114.554 0.135 0.000 2.929 90 T HA 0.017 4.364 4.350 -0.005 0.000 0.271 90 T C 0.827 175.764 174.700 0.396 0.000 1.085 90 T CA 0.240 62.480 62.100 0.235 0.000 1.125 90 T CB -0.390 68.557 68.868 0.132 0.000 0.874 90 T HN 0.717 nan 8.240 nan 0.000 0.494 91 I N 0.721 121.510 120.570 0.364 0.000 2.392 91 I HA 0.543 4.710 4.170 -0.005 0.000 0.295 91 I C -1.305 175.042 176.117 0.383 0.000 0.985 91 I CA -1.587 59.967 61.300 0.425 0.000 1.221 91 I CB 1.386 39.623 38.000 0.394 0.000 1.366 91 I HN 0.170 nan 8.210 nan 0.000 0.467 92 Y N 7.460 127.851 120.300 0.150 0.000 2.386 92 Y HA 0.441 4.989 4.550 -0.004 0.000 0.334 92 Y C -1.250 174.680 175.900 0.050 0.000 1.002 92 Y CA -1.241 56.951 58.100 0.153 0.000 1.068 92 Y CB 1.198 39.865 38.460 0.344 0.000 1.203 92 Y HN 0.365 nan 8.280 nan 0.000 0.443 93 K N 5.382 125.497 120.400 -0.475 0.000 2.273 93 K HA 0.195 4.512 4.320 -0.005 0.000 0.287 93 K C 0.800 176.926 176.600 -0.791 0.000 1.089 93 K CA 0.047 56.060 56.287 -0.457 0.000 0.909 93 K CB 1.099 33.460 32.500 -0.232 0.000 1.123 93 K HN 0.898 nan 8.250 nan 0.000 0.473 94 T N 0.765 114.994 114.554 -0.540 0.000 2.622 94 T HA -0.148 4.199 4.350 -0.005 0.000 0.266 94 T C 1.376 175.947 174.700 -0.214 0.000 1.047 94 T CA 2.013 63.903 62.100 -0.351 0.000 1.159 94 T CB -0.068 68.742 68.868 -0.097 0.000 0.863 94 T HN 0.859 nan 8.240 nan 0.000 0.422 95 G N 0.273 108.984 108.800 -0.148 0.000 2.253 95 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.209 95 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.209 95 G C 0.136 175.009 174.900 -0.045 0.000 0.997 95 G CA 0.238 45.288 45.100 -0.084 0.000 0.640 95 G HN 0.681 nan 8.290 nan 0.000 0.496 96 Q N 1.586 121.360 119.800 -0.044 0.000 2.479 96 Q HA 0.415 4.752 4.340 -0.005 0.000 0.267 96 Q C -2.008 173.989 176.000 -0.005 0.000 1.071 96 Q CA -0.649 55.141 55.803 -0.021 0.000 0.935 96 Q CB 0.519 29.229 28.738 -0.045 0.000 1.295 96 Q HN 0.287 nan 8.270 nan 0.000 0.476 97 P HA 0.056 nan 4.420 nan 0.000 0.272 97 P C -1.162 176.170 177.300 0.054 0.000 1.230 97 P CA 0.025 63.141 63.100 0.027 0.000 0.788 97 P CB 0.630 32.345 31.700 0.025 0.000 0.949 98 A N 1.430 124.280 122.820 0.050 0.000 2.223 98 A HA 0.349 4.666 4.320 -0.005 0.000 0.222 98 A C 0.985 178.606 177.584 0.062 0.000 1.317 98 A CA 0.251 52.339 52.037 0.084 0.000 0.985 98 A CB -1.466 17.595 19.000 0.103 0.000 0.858 98 A HN 0.624 nan 8.150 nan 0.000 0.496 99 A N -0.057 122.769 122.820 0.009 0.000 2.409 99 A HA 0.352 4.669 4.320 -0.005 0.000 0.246 99 A C 0.148 177.550 177.584 -0.303 0.000 1.099 99 A CA 0.156 52.108 52.037 -0.141 0.000 0.789 99 A CB 0.004 18.876 19.000 -0.213 0.000 1.053 99 A HN 0.524 nan 8.150 nan 0.000 0.503 100 D N -0.919 119.288 120.400 -0.323 0.000 2.225 100 D HA 0.508 5.145 4.640 -0.005 0.000 0.248 100 D C -0.702 175.349 176.300 -0.416 0.000 1.096 100 D CA 0.150 54.017 54.000 -0.223 0.000 0.863 100 D CB 0.328 41.103 40.800 -0.041 0.000 1.156 100 D HN 0.553 nan 8.370 nan 0.000 0.450 101 H N 1.754 120.863 119.070 0.065 0.000 2.806 101 H HA 0.512 5.064 4.556 -0.006 0.000 0.367 101 H C -0.996 174.263 175.328 -0.114 0.000 1.136 101 H CA -0.855 55.149 56.048 -0.073 0.000 1.178 101 H CB 1.158 30.826 29.762 -0.155 0.000 1.718 101 H HN 0.432 nan 8.280 nan 0.000 0.540 102 Y N -0.606 119.392 120.300 -0.503 0.000 2.625 102 Y HA 0.696 5.243 4.550 -0.005 0.000 0.338 102 Y C -2.077 173.228 175.900 -0.991 0.000 1.123 102 Y CA -1.621 56.059 58.100 -0.700 0.000 1.046 102 Y CB 1.093 39.085 38.460 -0.780 0.000 1.299 102 Y HN 0.531 nan 8.280 nan 0.000 0.464 103 Y N 0.141 120.369 120.300 -0.121 0.000 2.457 103 Y HA 0.709 5.255 4.550 -0.006 0.000 0.343 103 Y C -0.316 175.555 175.900 -0.048 0.000 0.994 103 Y CA -1.011 57.015 58.100 -0.122 0.000 1.031 103 Y CB 2.687 41.094 38.460 -0.088 0.000 1.246 103 Y HN 0.747 nan 8.280 nan 0.000 0.449 104 S N 2.010 117.770 115.700 0.100 0.000 2.718 104 S HA 0.420 4.887 4.470 -0.005 0.000 0.300 104 S C -0.193 174.456 174.600 0.082 0.000 1.117 104 S CA -1.106 57.148 58.200 0.091 0.000 1.002 104 S CB 1.098 64.350 63.200 0.087 0.000 1.092 104 S HN 0.625 nan 8.310 nan 0.000 0.542 105 K N -0.622 119.819 120.400 0.069 0.000 3.130 105 K HA -0.134 4.183 4.320 -0.005 0.000 0.282 105 K C -0.028 176.614 176.600 0.069 0.000 1.145 105 K CA 0.746 57.069 56.287 0.060 0.000 0.831 105 K CB -2.598 29.930 32.500 0.046 0.000 1.226 105 K HN 0.718 nan 8.250 nan 0.000 0.478 106 V N -2.576 117.398 119.914 0.099 0.000 2.863 106 V HA 0.704 4.821 4.120 -0.005 0.000 0.307 106 V C 0.627 176.822 176.094 0.169 0.000 1.061 106 V CA -0.454 61.927 62.300 0.134 0.000 1.024 106 V CB 2.110 34.048 31.823 0.191 0.000 1.049 106 V HN 0.121 nan 8.190 nan 0.000 0.471 107 T N 2.555 117.190 114.554 0.134 0.000 2.912 107 T HA 0.775 5.122 4.350 -0.005 0.000 0.288 107 T C -0.105 174.597 174.700 0.003 0.000 1.030 107 T CA 0.064 62.211 62.100 0.077 0.000 1.020 107 T CB 1.609 70.470 68.868 -0.011 0.000 1.056 107 T HN 1.342 nan 8.240 nan 0.000 0.480 108 A N 2.307 125.090 122.820 -0.061 0.000 2.289 108 A HA 0.748 5.065 4.320 -0.005 0.000 0.298 108 A C 0.469 177.948 177.584 -0.174 0.000 1.208 108 A CA -0.455 51.388 52.037 -0.324 0.000 0.845 108 A CB 0.018 18.915 19.000 -0.172 0.000 1.125 108 A HN 0.925 nan 8.150 nan 0.000 0.517 109 T N -0.901 113.514 114.554 -0.232 0.000 2.754 109 T HA 0.682 5.029 4.350 -0.005 0.000 0.296 109 T C -0.117 174.575 174.700 -0.013 0.000 1.205 109 T CA -0.942 61.128 62.100 -0.050 0.000 1.009 109 T CB 0.835 69.625 68.868 -0.130 0.000 1.368 109 T HN 0.826 nan 8.240 nan 0.000 0.509 110 R N 0.596 121.153 120.500 0.096 0.000 3.152 110 R HA -0.105 4.231 4.340 -0.005 0.000 0.252 110 R C -0.165 176.214 176.300 0.133 0.000 0.930 110 R CA 0.007 56.173 56.100 0.111 0.000 0.642 110 R CB -1.830 28.506 30.300 0.060 0.000 1.205 110 R HN 0.611 nan 8.270 nan 0.000 0.452 111 L N 0.848 122.096 121.223 0.042 0.000 2.483 111 L HA 0.175 4.511 4.340 -0.005 0.000 0.277 111 L C 0.386 177.248 176.870 -0.013 0.000 1.248 111 L CA 0.287 55.082 54.840 -0.075 0.000 0.825 111 L CB 0.161 42.052 42.059 -0.281 0.000 1.096 111 L HN 0.293 nan 8.230 nan 0.000 0.512 112 L N 1.584 122.768 121.223 -0.065 0.000 2.666 112 L HA 0.758 5.095 4.340 -0.005 0.000 0.259 112 L C -1.514 175.281 176.870 -0.124 0.000 0.919 112 L CA -0.444 54.306 54.840 -0.149 0.000 0.927 112 L CB 1.484 43.308 42.059 -0.391 0.000 1.423 112 L HN 0.597 nan 8.230 nan 0.000 0.426 113 A N 2.951 125.703 122.820 -0.113 0.000 2.437 113 A HA 0.877 5.193 4.320 -0.005 0.000 0.293 113 A C -0.506 177.016 177.584 -0.103 0.000 1.038 113 A CA -0.006 51.978 52.037 -0.087 0.000 0.708 113 A CB 1.330 20.304 19.000 -0.044 0.000 1.251 113 A HN 0.865 nan 8.150 nan 0.000 0.409 114 S N 0.582 116.210 115.700 -0.121 0.000 2.414 114 S HA 0.489 4.956 4.470 -0.005 0.000 0.267 114 S C 1.240 175.761 174.600 -0.132 0.000 1.165 114 S CA 0.309 58.433 58.200 -0.126 0.000 1.028 114 S CB 0.234 63.349 63.200 -0.141 0.000 1.154 114 S HN 0.755 nan 8.310 nan 0.000 0.472 115 T N 1.920 116.377 114.554 -0.161 0.000 3.139 115 T HA 0.125 4.472 4.350 -0.005 0.000 0.226 115 T C 0.398 174.889 174.700 -0.348 0.000 1.010 115 T CA 0.415 62.404 62.100 -0.185 0.000 1.487 115 T CB -0.535 68.243 68.868 -0.148 0.000 1.204 115 T HN 0.293 nan 8.240 nan 0.000 0.437 116 N N 2.049 120.460 118.700 -0.481 0.000 3.331 116 N HA 0.451 5.187 4.740 -0.005 0.000 0.303 116 N C -0.848 174.145 175.510 -0.862 0.000 1.326 116 N CA 0.035 52.454 53.050 -1.052 0.000 1.207 116 N CB 0.426 38.459 38.487 -0.756 0.000 1.477 116 N HN 0.096 nan 8.380 nan 0.000 0.541 117 S N -0.577 114.789 115.700 -0.555 0.000 2.819 117 S HA 0.454 4.921 4.470 -0.005 0.000 0.299 117 S C -0.657 173.877 174.600 -0.110 0.000 1.192 117 S CA -0.897 57.164 58.200 -0.232 0.000 0.847 117 S CB 1.471 64.562 63.200 -0.181 0.000 1.224 117 S HN 0.413 nan 8.310 nan 0.000 0.537 118 R N 0.707 121.129 120.500 -0.130 0.000 2.784 118 R HA 0.396 4.733 4.340 -0.005 0.000 0.266 118 R C -0.561 175.689 176.300 -0.083 0.000 1.044 118 R CA -0.366 55.656 56.100 -0.130 0.000 1.151 118 R CB -0.262 29.875 30.300 -0.271 0.000 1.037 118 R HN 0.384 nan 8.270 nan 0.000 0.478 119 L N 0.691 121.907 121.223 -0.011 0.000 2.322 119 L HA 0.483 4.820 4.340 -0.005 0.000 0.281 119 L C -1.221 175.678 176.870 0.049 0.000 1.014 119 L CA -0.313 54.551 54.840 0.039 0.000 0.815 119 L CB 1.564 43.718 42.059 0.159 0.000 1.247 119 L HN 0.804 nan 8.230 nan 0.000 0.421 120 c N 3.055 121.676 118.600 0.034 0.000 3.108 120 c HA 1.038 5.605 4.570 -0.005 0.000 0.321 120 c C 0.069 174.223 174.090 0.106 0.000 1.357 120 c CA -0.267 56.130 56.329 0.113 0.000 1.562 120 c CB 1.338 43.958 42.510 0.184 0.000 2.003 120 c HN 1.172 nan 8.230 nan 0.000 0.460 121 A N 0.070 122.947 122.820 0.095 0.000 2.606 121 A HA 0.806 5.123 4.320 -0.005 0.000 0.293 121 A C -1.688 175.667 177.584 -0.380 0.000 1.082 121 A CA -0.310 51.631 52.037 -0.160 0.000 0.685 121 A CB 0.968 19.748 19.000 -0.366 0.000 1.284 121 A HN 0.770 nan 8.150 nan 0.000 0.408 122 V N 1.318 120.889 119.914 -0.570 0.000 2.417 122 V HA 0.494 4.611 4.120 -0.005 0.000 0.291 122 V C -1.060 174.600 176.094 -0.724 0.000 1.024 122 V CA -0.194 61.672 62.300 -0.723 0.000 0.861 122 V CB 0.769 32.096 31.823 -0.827 0.000 0.985 122 V HN 0.645 nan 8.190 nan 0.000 0.436 123 F N 3.707 123.467 119.950 -0.317 0.000 2.408 123 F HA 0.638 5.161 4.527 -0.007 0.000 0.344 123 F C 0.171 175.836 175.800 -0.224 0.000 1.112 123 F CA -0.564 57.319 58.000 -0.196 0.000 1.096 123 F CB 1.716 40.637 39.000 -0.132 0.000 1.129 123 F HN 0.169 nan 8.300 nan 0.000 0.486 124 V N 4.156 124.044 119.914 -0.044 0.000 2.588 124 V HA 0.501 4.618 4.120 -0.005 0.000 0.304 124 V C -0.459 175.627 176.094 -0.014 0.000 1.042 124 V CA -1.036 61.224 62.300 -0.067 0.000 0.877 124 V CB 2.007 33.769 31.823 -0.102 0.000 0.996 124 V HN 0.680 nan 8.190 nan 0.000 0.425 125 R N 3.327 123.819 120.500 -0.013 0.000 2.343 125 R HA 0.384 4.720 4.340 -0.005 0.000 0.320 125 R C -0.096 176.202 176.300 -0.004 0.000 0.956 125 R CA -0.256 55.847 56.100 0.006 0.000 0.836 125 R CB 0.775 31.086 30.300 0.019 0.000 1.151 125 R HN 1.043 nan 8.270 nan 0.000 0.450 126 D N 2.797 123.194 120.400 -0.004 0.000 2.706 126 D HA -0.244 4.393 4.640 -0.005 0.000 0.230 126 D C 0.681 176.974 176.300 -0.011 0.000 1.184 126 D CA 1.428 55.424 54.000 -0.007 0.000 0.628 126 D CB -1.118 39.682 40.800 -0.000 0.000 1.019 126 D HN 0.951 nan 8.370 nan 0.000 0.415 127 G N -0.714 108.074 108.800 -0.020 0.000 2.493 127 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.206 127 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.206 127 G C 0.166 175.053 174.900 -0.022 0.000 1.109 127 G CA 0.136 45.224 45.100 -0.020 0.000 0.689 127 G HN 1.020 nan 8.290 nan 0.000 0.516 128 Q N 1.497 121.287 119.800 -0.018 0.000 2.327 128 Q HA 0.676 5.013 4.340 -0.005 0.000 0.254 128 Q C -0.386 175.588 176.000 -0.042 0.000 0.952 128 Q CA 0.191 55.984 55.803 -0.017 0.000 0.884 128 Q CB 1.241 29.976 28.738 -0.006 0.000 1.224 128 Q HN 0.230 nan 8.270 nan 0.000 0.422 129 S N 2.494 118.168 115.700 -0.044 0.000 2.481 129 S HA 0.086 4.553 4.470 -0.005 0.000 0.276 129 S C 0.805 175.344 174.600 -0.101 0.000 1.247 129 S CA -0.755 57.370 58.200 -0.125 0.000 1.053 129 S CB 1.279 64.424 63.200 -0.091 0.000 0.925 129 S HN 0.569 nan 8.310 nan 0.000 0.491 130 V N 3.293 123.117 119.914 -0.150 0.000 2.492 130 V HA 0.301 4.418 4.120 -0.005 0.000 0.241 130 V C 0.465 176.394 176.094 -0.275 0.000 1.041 130 V CA 0.927 63.126 62.300 -0.168 0.000 1.057 130 V CB -0.247 31.487 31.823 -0.149 0.000 0.711 130 V HN 0.767 nan 8.190 nan 0.000 0.468 131 I N -1.905 118.481 120.570 -0.307 0.000 2.961 131 I HA 0.646 4.813 4.170 -0.005 0.000 0.303 131 I C -0.507 175.486 176.117 -0.207 0.000 1.505 131 I CA -0.013 61.119 61.300 -0.281 0.000 0.964 131 I CB 1.738 39.416 38.000 -0.537 0.000 1.348 131 I HN 0.082 nan 8.210 nan 0.000 0.508 132 G N 2.970 111.708 108.800 -0.102 0.000 2.448 132 G HA2 0.885 4.842 3.960 -0.005 0.000 0.324 132 G HA3 0.885 4.842 3.960 -0.005 0.000 0.324 132 G C -1.722 173.307 174.900 0.215 0.000 1.203 132 G CA -0.256 44.822 45.100 -0.036 0.000 0.954 132 G HN 0.914 nan 8.290 nan 0.000 0.480 133 A N 0.102 123.145 122.820 0.371 0.000 2.414 133 A HA 0.749 5.066 4.320 -0.005 0.000 0.306 133 A C -0.636 177.145 177.584 0.328 0.000 1.054 133 A CA -0.516 51.751 52.037 0.382 0.000 0.724 133 A CB 1.305 20.547 19.000 0.403 0.000 1.267 133 A HN 0.974 nan 8.150 nan 0.000 0.418 134 c N 0.564 119.332 118.600 0.279 0.000 2.779 134 c HA 0.982 5.549 4.570 -0.005 0.000 0.314 134 c C 0.247 174.411 174.090 0.124 0.000 1.231 134 c CA -0.011 56.390 56.329 0.119 0.000 1.652 134 c CB 1.591 44.003 42.510 -0.163 0.000 2.198 134 c HN 1.358 nan 8.230 nan 0.000 0.483 135 A N 1.358 124.242 122.820 0.106 0.000 2.429 135 A HA 0.761 5.078 4.320 -0.005 0.000 0.289 135 A C -0.814 176.846 177.584 0.128 0.000 1.043 135 A CA -0.112 52.048 52.037 0.206 0.000 0.722 135 A CB 1.361 20.565 19.000 0.340 0.000 1.243 135 A HN 0.919 nan 8.150 nan 0.000 0.415 136 S N 3.396 119.109 115.700 0.022 0.000 2.521 136 S HA 0.781 5.248 4.470 -0.005 0.000 0.295 136 S C -2.217 172.205 174.600 -0.297 0.000 1.098 136 S CA -1.530 56.559 58.200 -0.186 0.000 0.999 136 S CB 1.794 64.989 63.200 -0.008 0.000 1.034 136 S HN 0.436 nan 8.310 nan 0.000 0.483 137 P HA 0.097 nan 4.420 nan 0.000 0.240 137 P C 0.411 177.436 177.300 -0.459 0.000 1.190 137 P CA 0.474 63.253 63.100 -0.535 0.000 0.781 137 P CB -0.107 31.174 31.700 -0.698 0.000 0.931 138 Y N 1.508 121.714 120.300 -0.157 0.000 2.395 138 Y HA 0.027 4.581 4.550 0.006 0.000 0.293 138 Y C 1.325 177.207 175.900 -0.029 0.000 1.123 138 Y CA 0.416 58.468 58.100 -0.081 0.000 1.227 138 Y CB -0.024 38.381 38.460 -0.092 0.000 1.012 138 Y HN 0.155 nan 8.280 nan 0.000 0.552 139 E N -1.946 118.328 120.200 0.124 0.000 2.422 139 E HA 0.553 4.900 4.350 -0.005 0.000 0.280 139 E C -0.511 176.176 176.600 0.145 0.000 1.091 139 E CA -0.755 55.717 56.400 0.119 0.000 0.849 139 E CB 1.564 31.341 29.700 0.128 0.000 1.353 139 E HN 0.075 nan 8.360 nan 0.000 0.449 140 G N 0.378 109.273 108.800 0.158 0.000 2.459 140 G HA2 -0.106 3.851 3.960 -0.005 0.000 0.685 140 G HA3 -0.106 3.851 3.960 -0.005 0.000 0.685 140 G C -0.066 174.943 174.900 0.182 0.000 1.303 140 G CA -0.090 45.142 45.100 0.220 0.000 0.907 140 G HN 0.667 nan 8.290 nan 0.000 0.632 141 R N -0.512 120.125 120.500 0.228 0.000 2.081 141 R HA 0.022 4.359 4.340 -0.005 0.000 0.235 141 R C 1.350 177.621 176.300 -0.048 0.000 1.131 141 R CA 2.254 58.394 56.100 0.066 0.000 0.960 141 R CB -0.420 29.938 30.300 0.096 0.000 0.856 141 R HN 0.622 nan 8.270 nan 0.000 0.436 142 Y N 1.365 121.724 120.300 0.099 0.000 2.867 142 Y HA 0.262 4.813 4.550 0.001 0.000 0.351 142 Y C 0.932 176.895 175.900 0.104 0.000 1.046 142 Y CA -0.572 57.586 58.100 0.095 0.000 1.520 142 Y CB -0.266 38.260 38.460 0.109 0.000 1.337 142 Y HN 0.116 nan 8.280 nan 0.000 0.525 143 R N -1.124 119.486 120.500 0.184 0.000 2.237 143 R HA -0.107 4.229 4.340 -0.005 0.000 0.219 143 R C 0.360 176.729 176.300 0.116 0.000 1.080 143 R CA 1.562 57.740 56.100 0.131 0.000 0.995 143 R CB -0.029 30.313 30.300 0.070 0.000 0.875 143 R HN 0.222 nan 8.270 nan 0.000 0.462 144 D N 0.838 121.297 120.400 0.098 0.000 2.305 144 D HA 0.061 4.697 4.640 -0.005 0.000 0.206 144 D C 1.649 178.008 176.300 0.098 0.000 0.974 144 D CA 0.767 54.812 54.000 0.075 0.000 0.871 144 D CB 0.154 40.973 40.800 0.031 0.000 0.947 144 D HN 0.318 nan 8.370 nan 0.000 0.516 145 M N -0.364 119.322 119.600 0.143 0.000 2.561 145 M HA -0.024 4.453 4.480 -0.005 0.000 0.238 145 M C 1.647 178.019 176.300 0.120 0.000 1.131 145 M CA 0.030 55.408 55.300 0.131 0.000 1.046 145 M CB 0.051 32.762 32.600 0.185 0.000 1.532 145 M HN -0.017 nan 8.290 nan 0.000 0.497 146 Y N 1.861 122.194 120.300 0.056 0.000 2.053 146 Y HA -0.326 4.216 4.550 -0.014 0.000 0.277 146 Y C 1.838 177.750 175.900 0.021 0.000 1.159 146 Y CA 2.339 60.461 58.100 0.037 0.000 1.125 146 Y CB -0.488 37.973 38.460 0.002 0.000 0.969 146 Y HN 0.219 nan 8.280 nan 0.000 0.492 147 D N -0.288 119.997 120.400 -0.191 0.000 2.221 147 D HA -0.177 4.459 4.640 -0.005 0.000 0.204 147 D C 2.003 178.167 176.300 -0.227 0.000 0.982 147 D CA 1.368 55.203 54.000 -0.276 0.000 0.857 147 D CB -0.252 40.509 40.800 -0.066 0.000 0.934 147 D HN 0.511 nan 8.370 nan 0.000 0.475 148 A N -0.583 122.156 122.820 -0.135 0.000 1.887 148 A HA 0.064 4.381 4.320 -0.005 0.000 0.212 148 A C 2.237 179.765 177.584 -0.094 0.000 1.198 148 A CA 0.418 52.404 52.037 -0.084 0.000 0.628 148 A CB -0.645 18.337 19.000 -0.030 0.000 0.847 148 A HN 0.242 nan 8.150 nan 0.000 0.449 149 L N 0.247 121.417 121.223 -0.088 0.000 1.970 149 L HA -0.280 4.057 4.340 -0.005 0.000 0.212 149 L C 2.824 179.646 176.870 -0.080 0.000 1.071 149 L CA 2.181 56.994 54.840 -0.045 0.000 0.751 149 L CB -0.655 41.415 42.059 0.018 0.000 0.889 149 L HN 0.566 nan 8.230 nan 0.000 0.432 150 R N 0.362 120.711 120.500 -0.252 0.000 2.154 150 R HA -0.219 4.118 4.340 -0.005 0.000 0.248 150 R C 2.172 178.426 176.300 -0.076 0.000 1.155 150 R CA 1.620 57.594 56.100 -0.211 0.000 0.979 150 R CB -0.686 29.299 30.300 -0.524 0.000 0.869 150 R HN 0.326 nan 8.270 nan 0.000 0.452 151 R N 0.064 120.500 120.500 -0.108 0.000 2.092 151 R HA -0.036 4.301 4.340 -0.005 0.000 0.231 151 R C 2.087 178.422 176.300 0.058 0.000 1.119 151 R CA 1.182 57.254 56.100 -0.046 0.000 0.970 151 R CB -0.332 29.923 30.300 -0.075 0.000 0.864 151 R HN 0.201 nan 8.270 nan 0.000 0.440 152 L N 0.694 121.950 121.223 0.055 0.000 2.307 152 L HA 0.046 4.383 4.340 -0.005 0.000 0.211 152 L C 1.848 178.802 176.870 0.141 0.000 1.099 152 L CA 1.112 56.008 54.840 0.094 0.000 0.816 152 L CB -0.261 41.839 42.059 0.069 0.000 0.952 152 L HN 0.139 nan 8.230 nan 0.000 0.455 153 L N -1.431 119.875 121.223 0.139 0.000 2.012 153 L HA -0.285 4.052 4.340 -0.005 0.000 0.210 153 L C 2.500 179.485 176.870 0.191 0.000 1.073 153 L CA 1.911 56.855 54.840 0.173 0.000 0.748 153 L CB -0.421 41.724 42.059 0.144 0.000 0.891 153 L HN 0.393 nan 8.230 nan 0.000 0.431 154 Y N -0.295 120.033 120.300 0.047 0.000 2.145 154 Y HA -0.341 4.207 4.550 -0.004 0.000 0.286 154 Y C 2.672 178.640 175.900 0.113 0.000 1.145 154 Y CA 1.994 60.129 58.100 0.058 0.000 1.148 154 Y CB -0.179 38.291 38.460 0.015 0.000 0.981 154 Y HN 0.136 nan 8.280 nan 0.000 0.507 155 M N 0.714 120.514 119.600 0.334 0.000 2.086 155 M HA -0.184 4.293 4.480 -0.005 0.000 0.261 155 M C 2.221 178.588 176.300 0.111 0.000 1.067 155 M CA 2.301 57.732 55.300 0.219 0.000 1.116 155 M CB -0.901 31.803 32.600 0.173 0.000 1.348 155 M HN 0.553 nan 8.290 nan 0.000 0.407 156 I N -2.524 118.120 120.570 0.124 0.000 2.614 156 I HA -0.242 3.925 4.170 -0.005 0.000 0.258 156 I C 2.357 178.517 176.117 0.072 0.000 1.189 156 I CA 1.215 62.575 61.300 0.099 0.000 1.462 156 I CB -1.126 36.954 38.000 0.134 0.000 1.092 156 I HN 0.207 nan 8.210 nan 0.000 0.442 157 Y N 1.596 121.855 120.300 -0.068 0.000 2.243 157 Y HA -0.059 4.489 4.550 -0.004 0.000 0.293 157 Y C 2.563 178.362 175.900 -0.167 0.000 1.124 157 Y CA 1.464 59.484 58.100 -0.132 0.000 1.159 157 Y CB 0.011 38.366 38.460 -0.174 0.000 1.008 157 Y HN -0.026 nan 8.280 nan 0.000 0.527 158 M N 0.323 119.869 119.600 -0.091 0.000 2.229 158 M HA -0.045 4.432 4.480 -0.005 0.000 0.264 158 M C 0.887 177.112 176.300 -0.124 0.000 1.063 158 M CA 0.982 56.186 55.300 -0.160 0.000 1.114 158 M CB -1.193 31.312 32.600 -0.159 0.000 1.387 158 M HN 0.287 nan 8.290 nan 0.000 0.420 159 S N -0.580 115.078 115.700 -0.070 0.000 2.608 159 S HA 0.589 5.056 4.470 -0.005 0.000 0.291 159 S C 0.731 175.291 174.600 -0.067 0.000 1.146 159 S CA -0.716 57.455 58.200 -0.049 0.000 1.043 159 S CB 1.520 64.717 63.200 -0.004 0.000 1.037 159 S HN 0.366 nan 8.310 nan 0.000 0.520 160 G N 1.304 110.069 108.800 -0.059 0.000 3.455 160 G HA2 0.387 4.344 3.960 -0.005 0.000 0.250 160 G HA3 0.387 4.344 3.960 -0.005 0.000 0.250 160 G C -0.247 174.639 174.900 -0.023 0.000 1.071 160 G CA -0.501 44.564 45.100 -0.058 0.000 1.812 160 G HN 0.632 nan 8.290 nan 0.000 0.643 161 L N 1.559 122.780 121.223 -0.003 0.000 2.264 161 L HA 0.513 4.850 4.340 -0.005 0.000 0.289 161 L C 0.928 177.823 176.870 0.042 0.000 1.044 161 L CA -0.827 54.026 54.840 0.022 0.000 0.807 161 L CB 1.490 43.568 42.059 0.032 0.000 1.192 161 L HN 0.243 nan 8.230 nan 0.000 0.425 162 A N 4.019 126.862 122.820 0.039 0.000 2.498 162 A HA 0.521 4.838 4.320 -0.005 0.000 0.239 162 A C -0.156 177.469 177.584 0.068 0.000 1.068 162 A CA -0.012 52.057 52.037 0.053 0.000 0.766 162 A CB 0.670 19.694 19.000 0.040 0.000 1.003 162 A HN 0.487 nan 8.150 nan 0.000 0.497 163 V N 1.934 121.900 119.914 0.087 0.000 3.114 163 V HA 0.563 4.680 4.120 -0.005 0.000 0.308 163 V C -0.129 175.998 176.094 0.055 0.000 1.168 163 V CA -0.827 61.520 62.300 0.079 0.000 1.015 163 V CB 2.260 34.152 31.823 0.115 0.000 1.050 163 V HN 1.054 nan 8.190 nan 0.000 0.433 164 R N 2.213 122.731 120.500 0.030 0.000 2.295 164 R HA 0.753 5.090 4.340 -0.005 0.000 0.324 164 R C -1.587 174.660 176.300 -0.088 0.000 0.968 164 R CA -0.211 55.889 56.100 -0.000 0.000 0.837 164 R CB 1.665 31.969 30.300 0.007 0.000 1.133 164 R HN 0.521 nan 8.270 nan 0.000 0.450 165 V N 5.166 124.986 119.914 -0.156 0.000 2.547 165 V HA 0.418 4.535 4.120 -0.005 0.000 0.299 165 V C -0.851 175.069 176.094 -0.290 0.000 1.040 165 V CA -0.501 61.645 62.300 -0.256 0.000 0.913 165 V CB 1.608 33.079 31.823 -0.587 0.000 0.992 165 V HN 0.871 nan 8.190 nan 0.000 0.449 166 H N 3.997 123.049 119.070 -0.029 0.000 2.499 166 H HA 0.738 5.291 4.556 -0.005 0.000 0.340 166 H C -0.886 174.452 175.328 0.018 0.000 1.148 166 H CA -0.383 55.675 56.048 0.016 0.000 1.215 166 H CB 2.128 31.863 29.762 -0.045 0.000 1.529 166 H HN 0.517 nan 8.280 nan 0.000 0.510 167 V N 1.551 121.555 119.914 0.151 0.000 2.969 167 V HA 0.158 4.275 4.120 -0.005 0.000 0.304 167 V C -0.710 175.458 176.094 0.123 0.000 1.192 167 V CA -0.564 61.815 62.300 0.133 0.000 0.962 167 V CB 2.487 34.465 31.823 0.259 0.000 1.045 167 V HN 0.803 nan 8.190 nan 0.000 0.428 168 S N 4.630 120.339 115.700 0.015 0.000 2.429 168 S HA 0.448 4.915 4.470 -0.005 0.000 0.302 168 S C 0.436 174.966 174.600 -0.117 0.000 1.115 168 S CA -0.557 57.658 58.200 0.024 0.000 1.095 168 S CB 0.836 64.012 63.200 -0.040 0.000 0.987 168 S HN 0.734 nan 8.310 nan 0.000 0.474 169 K N 3.486 123.713 120.400 -0.287 0.000 2.589 169 K HA 0.076 4.393 4.320 -0.005 0.000 0.204 169 K C 1.337 177.778 176.600 -0.265 0.000 1.029 169 K CA -0.045 55.832 56.287 -0.684 0.000 1.177 169 K CB 0.141 32.032 32.500 -1.014 0.000 0.902 169 K HN 0.704 nan 8.250 nan 0.000 0.501 170 E N 2.105 122.244 120.200 -0.101 0.000 2.051 170 E HA -0.145 4.202 4.350 -0.005 0.000 0.192 170 E C 0.018 176.569 176.600 -0.082 0.000 0.991 170 E CA 1.006 57.384 56.400 -0.036 0.000 0.799 170 E CB 0.403 30.143 29.700 0.067 0.000 0.748 170 E HN 0.420 nan 8.360 nan 0.000 0.449 171 E N 0.419 120.556 120.200 -0.104 0.000 2.272 171 E HA 0.283 4.630 4.350 -0.005 0.000 0.269 171 E C -1.037 175.369 176.600 -0.323 0.000 0.877 171 E CA -0.736 55.535 56.400 -0.216 0.000 0.755 171 E CB 1.666 31.237 29.700 -0.215 0.000 1.192 171 E HN -0.060 nan 8.360 nan 0.000 0.422 172 Q N 2.298 121.947 119.800 -0.251 0.000 2.245 172 Q HA 0.335 4.672 4.340 -0.005 0.000 0.256 172 Q C -1.762 173.958 176.000 -0.466 0.000 0.942 172 Q CA -0.678 54.993 55.803 -0.219 0.000 0.896 172 Q CB 1.076 29.844 28.738 0.049 0.000 1.272 172 Q HN 0.551 nan 8.270 nan 0.000 0.442 173 Y N 2.224 122.410 120.300 -0.190 0.000 2.364 173 Y HA 0.298 4.843 4.550 -0.008 0.000 0.340 173 Y C -0.931 174.747 175.900 -0.370 0.000 0.975 173 Y CA -0.762 57.243 58.100 -0.160 0.000 1.089 173 Y CB 1.194 39.657 38.460 0.005 0.000 1.192 173 Y HN 0.612 nan 8.280 nan 0.000 0.454 174 Y N 1.147 121.588 120.300 0.236 0.000 2.781 174 Y HA 0.198 4.745 4.550 -0.006 0.000 0.326 174 Y C 0.544 176.492 175.900 0.081 0.000 1.019 174 Y CA -0.759 57.408 58.100 0.111 0.000 1.372 174 Y CB -0.109 38.382 38.460 0.052 0.000 1.260 174 Y HN 0.634 nan 8.280 nan 0.000 0.546 175 D N -0.624 119.874 120.400 0.163 0.000 2.110 175 D HA -0.129 4.508 4.640 -0.005 0.000 0.202 175 D C -0.137 176.133 176.300 -0.051 0.000 0.975 175 D CA 1.224 55.231 54.000 0.012 0.000 0.839 175 D CB -0.058 40.680 40.800 -0.104 0.000 0.996 175 D HN 0.152 nan 8.370 nan 0.000 0.464 176 Y N 2.155 122.484 120.300 0.049 0.000 2.526 176 Y HA 0.055 4.602 4.550 -0.006 0.000 0.330 176 Y C 0.939 176.821 175.900 -0.030 0.000 1.156 176 Y CA -0.317 57.800 58.100 0.028 0.000 1.419 176 Y CB 0.201 38.730 38.460 0.114 0.000 1.250 176 Y HN -0.005 nan 8.280 nan 0.000 0.540 177 E N 2.671 122.906 120.200 0.059 0.000 2.301 177 E HA 0.088 4.435 4.350 -0.005 0.000 0.275 177 E C -0.667 175.950 176.600 0.028 0.000 1.030 177 E CA -0.585 55.822 56.400 0.012 0.000 0.852 177 E CB 0.905 30.552 29.700 -0.088 0.000 1.060 177 E HN 0.625 nan 8.360 nan 0.000 0.401 178 D N 0.245 120.653 120.400 0.014 0.000 2.812 178 D HA -0.158 4.479 4.640 -0.005 0.000 0.237 178 D C -0.850 175.399 176.300 -0.085 0.000 1.162 178 D CA 1.222 55.217 54.000 -0.008 0.000 0.740 178 D CB -1.210 39.613 40.800 0.038 0.000 1.000 178 D HN 0.650 nan 8.370 nan 0.000 0.416 179 A N 0.185 122.877 122.820 -0.212 0.000 2.305 179 A HA 0.626 4.943 4.320 -0.005 0.000 0.322 179 A C 1.418 178.724 177.584 -0.464 0.000 1.187 179 A CA 0.029 51.745 52.037 -0.536 0.000 0.825 179 A CB 0.914 19.243 19.000 -1.117 0.000 1.164 179 A HN 0.209 nan 8.150 nan 0.000 0.498 180 T N -0.730 113.588 114.554 -0.393 0.000 3.100 180 T HA 0.249 4.596 4.350 -0.005 0.000 0.253 180 T C 0.175 174.783 174.700 -0.154 0.000 1.118 180 T CA 0.490 62.483 62.100 -0.178 0.000 1.058 180 T CB -0.824 68.023 68.868 -0.036 0.000 0.953 180 T HN 0.688 nan 8.240 nan 0.000 0.515 181 F N 0.570 120.464 119.950 -0.093 0.000 2.575 181 F HA 0.757 5.281 4.527 -0.006 0.000 0.330 181 F C -0.415 175.282 175.800 -0.173 0.000 1.056 181 F CA -1.787 56.132 58.000 -0.135 0.000 0.964 181 F CB 1.193 40.090 39.000 -0.172 0.000 1.258 181 F HN -0.187 nan 8.300 nan 0.000 0.484 182 Q N 0.590 120.404 119.800 0.024 0.000 2.230 182 Q HA 0.558 4.895 4.340 -0.005 0.000 0.248 182 Q C -1.042 174.793 176.000 -0.274 0.000 0.915 182 Q CA -0.818 54.838 55.803 -0.245 0.000 0.900 182 Q CB 1.825 30.335 28.738 -0.379 0.000 1.229 182 Q HN 0.737 nan 8.270 nan 0.000 0.439 183 T N 2.167 116.456 114.554 -0.442 0.000 2.809 183 T HA 0.529 4.876 4.350 -0.005 0.000 0.284 183 T C -1.200 173.323 174.700 -0.295 0.000 0.992 183 T CA -0.443 61.542 62.100 -0.191 0.000 0.957 183 T CB 0.286 69.246 68.868 0.154 0.000 0.942 183 T HN 0.337 nan 8.240 nan 0.000 0.439 184 Y N 0.569 120.973 120.300 0.173 0.000 2.773 184 Y HA 0.723 5.269 4.550 -0.007 0.000 0.323 184 Y C 0.420 176.481 175.900 0.269 0.000 1.183 184 Y CA -1.793 56.368 58.100 0.101 0.000 1.144 184 Y CB 0.732 39.208 38.460 0.027 0.000 1.340 184 Y HN 0.680 nan 8.280 nan 0.000 0.531 185 A N 1.210 124.253 122.820 0.371 0.000 2.409 185 A HA 0.436 4.753 4.320 -0.005 0.000 0.267 185 A C -0.770 176.881 177.584 0.112 0.000 1.127 185 A CA -0.293 51.934 52.037 0.316 0.000 0.795 185 A CB -0.380 18.734 19.000 0.190 0.000 1.061 185 A HN 0.604 nan 8.150 nan 0.000 0.502 186 L N 3.662 124.960 121.223 0.124 0.000 2.367 186 L HA 0.430 4.767 4.340 -0.005 0.000 0.275 186 L C 1.323 178.146 176.870 -0.080 0.000 1.129 186 L CA 1.650 56.524 54.840 0.057 0.000 0.839 186 L CB 0.977 43.113 42.059 0.128 0.000 1.133 186 L HN 0.852 nan 8.230 nan 0.000 0.453 187 T N 0.266 114.764 114.554 -0.093 0.000 2.966 187 T HA 0.533 4.880 4.350 -0.005 0.000 0.254 187 T C 0.456 175.154 174.700 -0.004 0.000 0.961 187 T CA 0.247 62.255 62.100 -0.153 0.000 0.915 187 T CB 0.191 68.903 68.868 -0.261 0.000 1.186 187 T HN 0.816 nan 8.240 nan 0.000 0.505 188 G N 0.527 109.360 108.800 0.056 0.000 2.732 188 G HA2 0.645 4.602 3.960 -0.005 0.000 0.296 188 G HA3 0.645 4.602 3.960 -0.005 0.000 0.296 188 G C -1.996 172.981 174.900 0.128 0.000 1.448 188 G CA -0.827 44.319 45.100 0.076 0.000 0.911 188 G HN 0.343 nan 8.290 nan 0.000 0.528 189 I N 0.450 121.078 120.570 0.097 0.000 2.647 189 I HA 0.584 4.751 4.170 -0.005 0.000 0.295 189 I C -0.456 175.714 176.117 0.088 0.000 1.078 189 I CA -0.872 60.477 61.300 0.081 0.000 1.048 189 I CB 2.734 40.778 38.000 0.074 0.000 1.239 189 I HN 0.381 nan 8.210 nan 0.000 0.421 190 S N 5.905 121.654 115.700 0.082 0.000 2.673 190 S HA 0.397 4.864 4.470 -0.005 0.000 0.256 190 S C -0.645 173.987 174.600 0.052 0.000 1.141 190 S CA -0.598 57.640 58.200 0.064 0.000 1.109 190 S CB 0.926 64.173 63.200 0.078 0.000 1.101 190 S HN 0.275 nan 8.310 nan 0.000 0.471 191 L N 2.129 123.381 121.223 0.049 0.000 2.573 191 L HA 0.024 4.361 4.340 -0.005 0.000 0.290 191 L C 0.715 177.609 176.870 0.040 0.000 1.247 191 L CA 0.241 55.109 54.840 0.048 0.000 0.876 191 L CB -0.365 41.719 42.059 0.042 0.000 1.123 191 L HN 0.711 nan 8.230 nan 0.000 0.505 192 c N 3.099 121.723 118.600 0.041 0.000 2.679 192 c HA 0.140 4.707 4.570 -0.005 0.000 0.417 192 c C 0.919 175.026 174.090 0.028 0.000 1.302 192 c CA -0.413 55.938 56.329 0.036 0.000 1.973 192 c CB -0.885 41.648 42.510 0.038 0.000 2.715 192 c HN 0.846 nan 8.230 nan 0.000 0.628 193 N N 2.172 120.887 118.700 0.025 0.000 2.621 193 N HA 0.220 4.957 4.740 -0.005 0.000 0.271 193 N C -1.847 173.674 175.510 0.019 0.000 1.181 193 N CA -0.893 52.169 53.050 0.019 0.000 0.805 193 N CB 1.647 40.142 38.487 0.014 0.000 1.351 193 N HN 0.380 nan 8.380 nan 0.000 0.539 194 P HA -0.136 nan 4.420 nan 0.000 0.213 194 P C 0.657 177.966 177.300 0.015 0.000 1.170 194 P CA 0.995 64.107 63.100 0.019 0.000 0.893 194 P CB 0.106 31.817 31.700 0.017 0.000 0.784 195 A N -0.565 122.262 122.820 0.012 0.000 2.150 195 A HA 0.340 4.657 4.320 -0.005 0.000 0.220 195 A C 1.383 178.971 177.584 0.007 0.000 1.356 195 A CA 0.841 52.884 52.037 0.009 0.000 1.145 195 A CB -1.495 17.509 19.000 0.008 0.000 0.826 195 A HN 0.292 nan 8.150 nan 0.000 0.524 196 A N -1.506 121.319 122.820 0.008 0.000 2.474 196 A HA 0.497 4.814 4.320 -0.005 0.000 0.249 196 A C 0.733 178.320 177.584 0.006 0.000 0.891 196 A CA 0.882 52.922 52.037 0.005 0.000 1.135 196 A CB -0.798 18.204 19.000 0.004 0.000 1.191 196 A HN 1.583 nan 8.150 nan 0.000 0.471 197 S N -0.384 115.322 115.700 0.011 0.000 3.749 197 S HA -0.146 4.321 4.470 -0.005 0.000 0.348 197 S C 0.832 175.444 174.600 0.019 0.000 1.045 197 S CA 1.220 59.429 58.200 0.015 0.000 1.051 197 S CB -1.704 61.502 63.200 0.010 0.000 0.898 197 S HN 0.682 nan 8.310 nan 0.000 0.472 198 I N -0.746 119.838 120.570 0.023 0.000 3.300 198 I HA 0.286 4.453 4.170 -0.005 0.000 0.279 198 I C 1.353 177.500 176.117 0.049 0.000 1.172 198 I CA 0.513 61.830 61.300 0.029 0.000 1.431 198 I CB 0.044 38.057 38.000 0.022 0.000 1.240 198 I HN 0.565 nan 8.210 nan 0.000 0.453 199 c N 0.000 118.626 118.600 0.043 0.000 2.653 199 c HA 0.000 4.567 4.570 -0.005 0.000 0.325 199 c CA 0.000 56.358 56.329 0.049 0.000 1.963 199 c CB 0.000 42.538 42.510 0.046 0.000 2.134 199 c HN 0.000 nan 8.230 nan 0.000 0.568