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 1cg5_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSSQNKKAI EELGNLIKAN AEAWGADALA RLFELHPQTK TYFSKFSGFE DATA SEQUENCE ACNEQVKKHG KRVMNALADA THHLDNLHLH LEDLARKHGE NLLVDPHNFH DATA SEQUENCE LFADCIVVTL AVNLQAFTPV THCAVDKFLE LVAYELSSCY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.107 176.094 0.022 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.827 31.823 0.006 0.000 1.184 2 L N 3.246 124.491 121.223 0.038 0.000 2.260 2 L HA 0.644 4.980 4.340 -0.005 0.000 0.289 2 L C 1.044 177.930 176.870 0.026 0.000 1.057 2 L CA -0.022 54.844 54.840 0.043 0.000 0.811 2 L CB 1.523 43.623 42.059 0.069 0.000 1.184 2 L HN 1.051 nan 8.230 nan 0.000 0.429 3 S N 1.060 116.770 115.700 0.016 0.000 2.617 3 S HA 0.056 4.523 4.470 -0.005 0.000 0.259 3 S C 1.354 175.958 174.600 0.006 0.000 1.301 3 S CA -0.115 58.090 58.200 0.008 0.000 0.984 3 S CB 1.233 64.434 63.200 0.002 0.000 0.954 3 S HN 0.716 nan 8.310 nan 0.000 0.572 4 S N 0.355 116.056 115.700 0.002 0.000 2.399 4 S HA -0.161 4.306 4.470 -0.005 0.000 0.231 4 S C 1.736 176.333 174.600 -0.005 0.000 1.022 4 S CA 0.765 58.964 58.200 -0.002 0.000 0.983 4 S CB -0.680 62.518 63.200 -0.003 0.000 0.803 4 S HN 0.712 nan 8.310 nan 0.000 0.480 5 Q N 1.655 121.452 119.800 -0.004 0.000 2.079 5 Q HA 0.008 4.345 4.340 -0.005 0.000 0.200 5 Q C 1.903 177.899 176.000 -0.006 0.000 0.974 5 Q CA 1.170 56.970 55.803 -0.006 0.000 0.840 5 Q CB -0.689 28.045 28.738 -0.006 0.000 0.898 5 Q HN 0.566 nan 8.270 nan 0.000 0.430 6 N N 1.317 120.016 118.700 -0.002 0.000 2.084 6 N HA -0.129 4.607 4.740 -0.005 0.000 0.190 6 N C 1.653 177.155 175.510 -0.014 0.000 1.030 6 N CA 1.134 54.185 53.050 0.001 0.000 0.849 6 N CB -0.195 38.302 38.487 0.017 0.000 1.012 6 N HN 0.261 nan 8.380 nan 0.000 0.423 7 K N 0.756 121.149 120.400 -0.013 0.000 2.063 7 K HA -0.072 4.245 4.320 -0.005 0.000 0.208 7 K C 1.786 178.361 176.600 -0.041 0.000 1.048 7 K CA 0.951 57.220 56.287 -0.030 0.000 0.928 7 K CB 0.044 32.535 32.500 -0.013 0.000 0.713 7 K HN 0.065 nan 8.250 nan 0.000 0.442 8 K N 0.487 120.872 120.400 -0.025 0.000 2.097 8 K HA -0.060 4.257 4.320 -0.005 0.000 0.205 8 K C 2.135 178.722 176.600 -0.022 0.000 1.050 8 K CA 1.264 57.538 56.287 -0.021 0.000 0.938 8 K CB -0.327 32.165 32.500 -0.014 0.000 0.718 8 K HN 0.158 nan 8.250 nan 0.000 0.442 9 A N 1.303 124.110 122.820 -0.021 0.000 1.902 9 A HA -0.112 4.205 4.320 -0.005 0.000 0.217 9 A C 2.288 179.850 177.584 -0.037 0.000 1.181 9 A CA 1.235 53.265 52.037 -0.012 0.000 0.623 9 A CB -0.540 18.459 19.000 -0.001 0.000 0.818 9 A HN 0.198 nan 8.150 nan 0.000 0.443 10 I N -0.557 119.958 120.570 -0.093 0.000 2.252 10 I HA -0.237 3.930 4.170 -0.005 0.000 0.245 10 I C 2.463 178.454 176.117 -0.210 0.000 1.102 10 I CA 1.502 62.669 61.300 -0.221 0.000 1.385 10 I CB -0.417 37.350 38.000 -0.388 0.000 1.064 10 I HN 0.402 nan 8.210 nan 0.000 0.414 11 E N 0.435 120.564 120.200 -0.119 0.000 2.077 11 E HA -0.277 4.070 4.350 -0.005 0.000 0.193 11 E C 2.014 178.617 176.600 0.006 0.000 0.989 11 E CA 1.221 57.602 56.400 -0.033 0.000 0.800 11 E CB -0.018 29.695 29.700 0.022 0.000 0.746 11 E HN 0.313 nan 8.360 nan 0.000 0.452 12 E N 1.009 121.207 120.200 -0.004 0.000 2.106 12 E HA -0.128 4.219 4.350 -0.005 0.000 0.192 12 E C 1.866 178.478 176.600 0.020 0.000 0.984 12 E CA 0.700 57.110 56.400 0.015 0.000 0.806 12 E CB -0.148 29.562 29.700 0.017 0.000 0.750 12 E HN 0.186 nan 8.360 nan 0.000 0.458 13 L N -0.630 120.596 121.223 0.006 0.000 2.141 13 L HA -0.012 4.325 4.340 -0.005 0.000 0.209 13 L C 2.230 179.106 176.870 0.011 0.000 1.094 13 L CA 1.274 56.136 54.840 0.036 0.000 0.763 13 L CB -0.497 41.582 42.059 0.034 0.000 0.908 13 L HN 0.354 nan 8.230 nan 0.000 0.437 14 G N -0.535 108.222 108.800 -0.072 0.000 2.442 14 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.219 14 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.219 14 G C 1.246 176.103 174.900 -0.072 0.000 1.141 14 G CA 1.176 46.200 45.100 -0.126 0.000 0.763 14 G HN 0.495 nan 8.290 nan 0.000 0.554 15 N N 0.049 118.742 118.700 -0.012 0.000 2.120 15 N HA -0.006 4.731 4.740 -0.005 0.000 0.188 15 N C 2.143 177.623 175.510 -0.050 0.000 1.024 15 N CA 0.690 53.741 53.050 0.002 0.000 0.852 15 N CB -0.165 38.338 38.487 0.027 0.000 1.003 15 N HN 0.247 nan 8.380 nan 0.000 0.424 16 L N 0.700 121.902 121.223 -0.036 0.000 2.093 16 L HA -0.071 4.266 4.340 -0.005 0.000 0.208 16 L C 2.096 178.769 176.870 -0.328 0.000 1.085 16 L CA 0.760 55.540 54.840 -0.100 0.000 0.755 16 L CB -0.366 41.753 42.059 0.100 0.000 0.904 16 L HN 0.217 nan 8.230 nan 0.000 0.435 17 I N -0.337 120.149 120.570 -0.141 0.000 2.179 17 I HA -0.272 3.895 4.170 -0.005 0.000 0.242 17 I C 2.772 178.744 176.117 -0.241 0.000 1.088 17 I CA 1.065 62.271 61.300 -0.156 0.000 1.357 17 I CB -0.349 37.680 38.000 0.049 0.000 1.051 17 I HN 0.215 nan 8.210 nan 0.000 0.409 18 K N 1.458 121.765 120.400 -0.154 0.000 2.063 18 K HA -0.180 4.136 4.320 -0.005 0.000 0.208 18 K C 2.083 178.578 176.600 -0.175 0.000 1.048 18 K CA 1.917 58.130 56.287 -0.122 0.000 0.928 18 K CB -0.298 32.164 32.500 -0.063 0.000 0.713 18 K HN 0.329 nan 8.250 nan 0.000 0.442 19 A N 1.075 123.759 122.820 -0.226 0.000 2.015 19 A HA -0.081 4.236 4.320 -0.005 0.000 0.219 19 A C 1.239 178.611 177.584 -0.353 0.000 1.163 19 A CA 1.303 53.196 52.037 -0.240 0.000 0.646 19 A CB -0.123 18.751 19.000 -0.210 0.000 0.806 19 A HN 0.393 nan 8.150 nan 0.000 0.448 20 N N -0.810 117.528 118.700 -0.603 0.000 2.351 20 N HA 0.309 5.046 4.740 -0.005 0.000 0.254 20 N C 1.203 176.352 175.510 -0.602 0.000 1.241 20 N CA 0.652 53.217 53.050 -0.810 0.000 0.883 20 N CB 0.695 38.106 38.487 -1.795 0.000 1.202 20 N HN 0.371 nan 8.380 nan 0.000 0.512 21 A N 1.603 124.231 122.820 -0.320 0.000 1.884 21 A HA -0.250 4.067 4.320 -0.005 0.000 0.219 21 A C 2.123 179.677 177.584 -0.049 0.000 1.197 21 A CA 1.658 53.614 52.037 -0.135 0.000 0.637 21 A CB -0.410 18.541 19.000 -0.081 0.000 0.827 21 A HN 0.419 nan 8.150 nan 0.000 0.450 22 E N -0.541 119.626 120.200 -0.056 0.000 2.031 22 E HA -0.098 4.249 4.350 -0.005 0.000 0.193 22 E C 2.230 178.854 176.600 0.041 0.000 0.994 22 E CA 1.075 57.473 56.400 -0.003 0.000 0.800 22 E CB -0.283 29.409 29.700 -0.013 0.000 0.752 22 E HN 0.531 nan 8.360 nan 0.000 0.447 23 A N 0.555 123.394 122.820 0.032 0.000 1.877 23 A HA -0.175 4.142 4.320 -0.005 0.000 0.216 23 A C 1.802 179.555 177.584 0.282 0.000 1.186 23 A CA 1.405 53.520 52.037 0.129 0.000 0.620 23 A CB -1.007 18.071 19.000 0.130 0.000 0.822 23 A HN 0.476 nan 8.150 nan 0.000 0.443 24 W N -0.189 121.103 121.300 -0.013 0.000 2.388 24 W HA 0.086 4.743 4.660 -0.005 0.000 0.294 24 W C 2.510 179.026 176.519 -0.005 0.000 1.212 24 W CA 0.324 57.654 57.345 -0.024 0.000 1.271 24 W CB -1.415 28.019 29.460 -0.044 0.000 1.126 24 W HN 0.365 nan 8.180 nan 0.000 0.535 25 G N 0.230 109.170 108.800 0.233 0.000 2.402 25 G HA2 -0.126 3.831 3.960 -0.005 0.000 0.216 25 G HA3 -0.126 3.831 3.960 -0.005 0.000 0.216 25 G C 1.780 176.768 174.900 0.148 0.000 1.162 25 G CA 1.681 46.883 45.100 0.170 0.000 0.777 25 G HN 0.246 nan 8.290 nan 0.000 0.539 26 A N 0.705 123.600 122.820 0.126 0.000 1.902 26 A HA -0.090 4.227 4.320 -0.005 0.000 0.217 26 A C 2.094 179.737 177.584 0.097 0.000 1.181 26 A CA 2.043 54.145 52.037 0.107 0.000 0.623 26 A CB -0.544 18.510 19.000 0.090 0.000 0.818 26 A HN 0.419 nan 8.150 nan 0.000 0.443 27 D N 0.050 120.509 120.400 0.099 0.000 2.097 27 D HA -0.096 4.541 4.640 -0.005 0.000 0.197 27 D C 2.137 178.465 176.300 0.047 0.000 0.984 27 D CA 1.406 55.443 54.000 0.062 0.000 0.826 27 D CB -0.080 40.742 40.800 0.036 0.000 0.973 27 D HN 0.321 nan 8.370 nan 0.000 0.460 28 A N 0.993 123.857 122.820 0.074 0.000 1.902 28 A HA -0.118 4.199 4.320 -0.005 0.000 0.217 28 A C 2.574 180.259 177.584 0.170 0.000 1.181 28 A CA 0.920 53.029 52.037 0.120 0.000 0.623 28 A CB -0.775 18.304 19.000 0.131 0.000 0.818 28 A HN 0.339 nan 8.150 nan 0.000 0.443 29 L N -0.946 120.312 121.223 0.058 0.000 2.056 29 L HA -0.157 4.180 4.340 -0.005 0.000 0.207 29 L C 3.098 179.673 176.870 -0.492 0.000 1.078 29 L CA 0.939 55.567 54.840 -0.353 0.000 0.749 29 L CB -0.503 41.369 42.059 -0.311 0.000 0.901 29 L HN 0.438 nan 8.230 nan 0.000 0.433 30 A N 0.165 122.933 122.820 -0.086 0.000 1.933 30 A HA -0.217 4.100 4.320 -0.005 0.000 0.218 30 A C 2.367 179.983 177.584 0.053 0.000 1.175 30 A CA 1.536 53.625 52.037 0.087 0.000 0.628 30 A CB -0.441 18.633 19.000 0.122 0.000 0.814 30 A HN 0.334 nan 8.150 nan 0.000 0.444 31 R N -1.286 119.220 120.500 0.010 0.000 2.075 31 R HA -0.055 4.282 4.340 -0.005 0.000 0.232 31 R C 2.138 178.458 176.300 0.034 0.000 1.126 31 R CA 1.310 57.425 56.100 0.026 0.000 0.963 31 R CB -0.560 29.754 30.300 0.023 0.000 0.858 31 R HN 0.482 nan 8.270 nan 0.000 0.435 32 L N 0.336 121.551 121.223 -0.013 0.000 2.012 32 L HA -0.157 4.180 4.340 -0.005 0.000 0.210 32 L C 1.803 178.729 176.870 0.093 0.000 1.073 32 L CA 1.782 56.637 54.840 0.026 0.000 0.748 32 L CB -0.386 41.555 42.059 -0.197 0.000 0.891 32 L HN -0.005 nan 8.230 nan 0.000 0.431 33 F N -0.136 119.857 119.950 0.072 0.000 2.186 33 F HA -0.108 4.416 4.527 -0.005 0.000 0.299 33 F C 2.593 178.386 175.800 -0.013 0.000 1.090 33 F CA 1.305 59.313 58.000 0.014 0.000 1.307 33 F CB -1.001 38.011 39.000 0.020 0.000 1.019 33 F HN 0.225 nan 8.300 nan 0.000 0.489 34 E N 0.412 120.719 120.200 0.178 0.000 2.051 34 E HA -0.094 4.252 4.350 -0.005 0.000 0.189 34 E C 2.019 178.609 176.600 -0.017 0.000 0.979 34 E CA 0.987 57.432 56.400 0.074 0.000 0.803 34 E CB -0.374 29.365 29.700 0.065 0.000 0.761 34 E HN 0.196 nan 8.360 nan 0.000 0.451 35 L N -0.277 120.893 121.223 -0.089 0.000 2.109 35 L HA -0.009 4.327 4.340 -0.005 0.000 0.207 35 L C 0.465 177.024 176.870 -0.520 0.000 1.086 35 L CA 1.348 55.988 54.840 -0.333 0.000 0.760 35 L CB -0.346 41.427 42.059 -0.477 0.000 0.910 35 L HN 0.171 nan 8.230 nan 0.000 0.437 36 H N -1.356 117.750 119.070 0.060 0.000 2.423 36 H HA 0.199 4.751 4.556 -0.006 0.000 0.237 36 H C -1.713 173.660 175.328 0.076 0.000 1.391 36 H CA -1.632 54.455 56.048 0.065 0.000 1.453 36 H CB 0.425 30.226 29.762 0.066 0.000 1.484 36 H HN -0.078 nan 8.280 nan 0.000 0.505 37 P HA -0.282 nan 4.420 nan 0.000 0.218 37 P C 1.400 178.698 177.300 -0.004 0.000 1.146 37 P CA 1.173 64.284 63.100 0.018 0.000 0.813 37 P CB 0.534 32.218 31.700 -0.027 0.000 0.778 38 Q N 0.743 120.572 119.800 0.048 0.000 2.291 38 Q HA -0.108 4.228 4.340 -0.005 0.000 0.206 38 Q C 1.546 177.571 176.000 0.041 0.000 0.976 38 Q CA 2.218 58.029 55.803 0.012 0.000 0.875 38 Q CB -1.910 26.851 28.738 0.039 0.000 0.927 38 Q HN 0.333 nan 8.270 nan 0.000 0.450 39 T N -1.549 113.110 114.554 0.175 0.000 3.035 39 T HA 0.031 4.378 4.350 -0.005 0.000 0.268 39 T C 1.552 176.466 174.700 0.355 0.000 1.109 39 T CA 0.739 63.050 62.100 0.353 0.000 1.119 39 T CB -0.013 69.091 68.868 0.392 0.000 0.900 39 T HN 0.334 nan 8.240 nan 0.000 0.503 40 K N 1.363 121.769 120.400 0.009 0.000 2.283 40 K HA -0.047 4.270 4.320 -0.005 0.000 0.202 40 K C 2.632 179.104 176.600 -0.214 0.000 1.048 40 K CA 1.499 57.559 56.287 -0.379 0.000 0.948 40 K CB -0.429 31.503 32.500 -0.948 0.000 0.742 40 K HN 0.669 nan 8.250 nan 0.000 0.458 41 T N -1.487 112.927 114.554 -0.233 0.000 2.929 41 T HA -0.172 4.175 4.350 -0.005 0.000 0.271 41 T C 1.518 175.961 174.700 -0.430 0.000 1.085 41 T CA 0.967 62.863 62.100 -0.339 0.000 1.125 41 T CB -0.350 68.253 68.868 -0.443 0.000 0.874 41 T HN 0.180 nan 8.240 nan 0.000 0.494 42 Y N 0.201 120.335 120.300 -0.276 0.000 2.546 42 Y HA 0.398 4.946 4.550 -0.002 0.000 0.287 42 Y C 0.428 175.777 175.900 -0.918 0.000 1.158 42 Y CA -0.809 56.947 58.100 -0.574 0.000 1.307 42 Y CB -0.078 37.944 38.460 -0.731 0.000 1.036 42 Y HN 0.254 nan 8.280 nan 0.000 0.532 43 F N -1.216 118.606 119.950 -0.213 0.000 2.679 43 F HA 0.221 4.743 4.527 -0.008 0.000 0.354 43 F C 1.360 176.990 175.800 -0.282 0.000 1.423 43 F CA -0.780 56.912 58.000 -0.514 0.000 1.141 43 F CB -0.029 38.278 39.000 -1.156 0.000 1.168 43 F HN -0.109 nan 8.300 nan 0.000 0.530 44 S N -1.021 114.657 115.700 -0.035 0.000 2.469 44 S HA -0.191 4.276 4.470 -0.005 0.000 0.238 44 S C 1.643 176.300 174.600 0.095 0.000 0.998 44 S CA 0.812 59.037 58.200 0.041 0.000 0.957 44 S CB -0.250 62.939 63.200 -0.018 0.000 0.764 44 S HN 0.397 nan 8.310 nan 0.000 0.514 45 K N 0.491 120.969 120.400 0.129 0.000 2.365 45 K HA 0.281 4.598 4.320 -0.005 0.000 0.197 45 K C -0.095 176.677 176.600 0.286 0.000 1.042 45 K CA -0.030 56.368 56.287 0.187 0.000 0.987 45 K CB -0.407 32.215 32.500 0.202 0.000 0.779 45 K HN 0.285 nan 8.250 nan 0.000 0.484 46 F N 1.864 121.784 119.950 -0.050 0.000 2.518 46 F HA 0.003 4.527 4.527 -0.005 0.000 0.359 46 F C 1.669 177.275 175.800 -0.324 0.000 1.118 46 F CA -1.059 56.794 58.000 -0.244 0.000 1.287 46 F CB 0.705 39.403 39.000 -0.504 0.000 1.132 46 F HN 0.077 nan 8.300 nan 0.000 0.587 47 S N 0.098 115.683 115.700 -0.191 0.000 2.556 47 S HA 0.522 4.989 4.470 -0.005 0.000 0.216 47 S C 0.563 175.007 174.600 -0.259 0.000 0.970 47 S CA 0.232 58.327 58.200 -0.176 0.000 0.912 47 S CB -0.256 62.868 63.200 -0.127 0.000 0.790 47 S HN 0.927 nan 8.310 nan 0.000 0.504 48 G N -0.132 108.373 108.800 -0.490 0.000 2.547 48 G HA2 0.524 4.480 3.960 -0.005 0.000 0.291 48 G HA3 0.524 4.480 3.960 -0.005 0.000 0.291 48 G C -1.032 173.437 174.900 -0.718 0.000 1.471 48 G CA -0.815 44.011 45.100 -0.456 0.000 0.798 48 G HN 0.129 nan 8.290 nan 0.000 0.504 49 F N -0.236 119.755 119.950 0.068 0.000 2.775 49 F HA 0.401 4.926 4.527 -0.003 0.000 0.313 49 F C 0.689 176.620 175.800 0.218 0.000 1.121 49 F CA -0.364 57.709 58.000 0.122 0.000 1.206 49 F CB 1.040 40.007 39.000 -0.055 0.000 1.052 49 F HN 0.234 nan 8.300 nan 0.000 0.524 50 E N 0.271 120.602 120.200 0.219 0.000 2.345 50 E HA 0.482 4.829 4.350 -0.005 0.000 0.259 50 E C 1.276 177.964 176.600 0.146 0.000 1.117 50 E CA 0.245 56.749 56.400 0.174 0.000 0.913 50 E CB 0.890 30.650 29.700 0.100 0.000 1.057 50 E HN 0.095 nan 8.360 nan 0.000 0.432 51 A N 0.672 123.565 122.820 0.122 0.000 2.019 51 A HA -0.172 4.145 4.320 -0.005 0.000 0.219 51 A C 1.791 179.411 177.584 0.060 0.000 1.164 51 A CA 1.367 53.461 52.037 0.096 0.000 0.644 51 A CB -0.837 18.212 19.000 0.081 0.000 0.805 51 A HN 0.741 nan 8.150 nan 0.000 0.449 52 C N 0.105 119.432 119.300 0.046 0.000 2.432 52 C HA -0.012 4.445 4.460 -0.005 0.000 0.280 52 C C 1.370 176.356 174.990 -0.006 0.000 1.353 52 C CA -0.358 58.672 59.018 0.020 0.000 1.766 52 C CB -1.726 26.025 27.740 0.018 0.000 1.924 52 C HN 0.642 nan 8.230 nan 0.000 0.509 53 N N 1.909 120.599 118.700 -0.017 0.000 2.454 53 N HA -0.059 4.678 4.740 -0.005 0.000 0.260 53 N C 0.875 176.320 175.510 -0.109 0.000 1.218 53 N CA 0.239 53.241 53.050 -0.080 0.000 0.904 53 N CB 0.567 38.982 38.487 -0.120 0.000 1.065 53 N HN 0.369 nan 8.380 nan 0.000 0.462 54 E N 3.264 123.387 120.200 -0.129 0.000 2.118 54 E HA -0.220 4.127 4.350 -0.005 0.000 0.195 54 E C 1.376 177.863 176.600 -0.188 0.000 0.992 54 E CA 1.474 57.799 56.400 -0.125 0.000 0.804 54 E CB 0.052 29.689 29.700 -0.105 0.000 0.741 54 E HN 0.712 nan 8.360 nan 0.000 0.458 55 Q N 0.107 119.694 119.800 -0.356 0.000 2.119 55 Q HA -0.066 4.271 4.340 -0.005 0.000 0.201 55 Q C 2.361 178.051 176.000 -0.518 0.000 0.972 55 Q CA 1.006 56.453 55.803 -0.594 0.000 0.847 55 Q CB 0.052 28.082 28.738 -1.180 0.000 0.903 55 Q HN 0.094 nan 8.270 nan 0.000 0.433 56 V N 1.122 120.819 119.914 -0.362 0.000 2.358 56 V HA -0.267 3.850 4.120 -0.005 0.000 0.246 56 V C 1.944 178.077 176.094 0.065 0.000 1.047 56 V CA 1.816 64.127 62.300 0.018 0.000 1.035 56 V CB -0.354 31.547 31.823 0.129 0.000 0.658 56 V HN 0.256 nan 8.190 nan 0.000 0.452 57 K N -0.034 120.367 120.400 0.002 0.000 2.057 57 K HA -0.151 4.166 4.320 -0.005 0.000 0.207 57 K C 2.255 178.877 176.600 0.036 0.000 1.049 57 K CA 1.158 57.459 56.287 0.024 0.000 0.931 57 K CB -0.174 32.325 32.500 -0.002 0.000 0.714 57 K HN 0.270 nan 8.250 nan 0.000 0.440 58 K N -0.029 120.385 120.400 0.023 0.000 2.057 58 K HA -0.162 4.154 4.320 -0.005 0.000 0.206 58 K C 2.134 178.812 176.600 0.129 0.000 1.050 58 K CA 1.609 57.929 56.287 0.055 0.000 0.935 58 K CB -0.655 31.866 32.500 0.035 0.000 0.715 58 K HN 0.289 nan 8.250 nan 0.000 0.439 59 H N 0.302 119.431 119.070 0.098 0.000 2.395 59 H HA 0.022 4.575 4.556 -0.005 0.000 0.299 59 H C 1.925 177.344 175.328 0.152 0.000 1.070 59 H CA 1.768 57.922 56.048 0.177 0.000 1.356 59 H CB -0.392 29.545 29.762 0.293 0.000 1.401 59 H HN 0.250 nan 8.280 nan 0.000 0.524 60 G N 0.371 109.217 108.800 0.076 0.000 2.418 60 G HA2 -0.321 3.635 3.960 -0.005 0.000 0.217 60 G HA3 -0.321 3.635 3.960 -0.005 0.000 0.217 60 G C 1.733 176.648 174.900 0.026 0.000 1.158 60 G CA 0.839 45.968 45.100 0.048 0.000 0.771 60 G HN 0.440 nan 8.290 nan 0.000 0.545 61 K N 0.217 120.633 120.400 0.026 0.000 2.057 61 K HA -0.035 4.281 4.320 -0.005 0.000 0.207 61 K C 2.718 179.323 176.600 0.008 0.000 1.049 61 K CA 0.796 57.092 56.287 0.015 0.000 0.931 61 K CB -0.148 32.360 32.500 0.013 0.000 0.714 61 K HN 0.177 nan 8.250 nan 0.000 0.440 62 R N 0.140 120.640 120.500 -0.001 0.000 2.083 62 R HA -0.118 4.219 4.340 -0.005 0.000 0.237 62 R C 2.316 178.613 176.300 -0.005 0.000 1.137 62 R CA 1.620 57.723 56.100 0.005 0.000 0.951 62 R CB -0.534 29.782 30.300 0.027 0.000 0.851 62 R HN 0.078 nan 8.270 nan 0.000 0.434 63 V N 1.255 121.129 119.914 -0.066 0.000 2.287 63 V HA -0.281 3.835 4.120 -0.005 0.000 0.248 63 V C 2.464 178.598 176.094 0.067 0.000 1.053 63 V CA 1.639 63.948 62.300 0.014 0.000 1.027 63 V CB -0.351 31.495 31.823 0.039 0.000 0.646 63 V HN 0.298 nan 8.190 nan 0.000 0.447 64 M N -0.276 119.360 119.600 0.060 0.000 2.175 64 M HA -0.144 4.333 4.480 -0.005 0.000 0.264 64 M C 1.953 178.280 176.300 0.045 0.000 1.063 64 M CA 1.545 56.883 55.300 0.064 0.000 1.119 64 M CB -1.710 30.929 32.600 0.065 0.000 1.377 64 M HN 0.478 nan 8.290 nan 0.000 0.415 65 N N 0.211 118.931 118.700 0.033 0.000 2.188 65 N HA -0.067 4.670 4.740 -0.005 0.000 0.184 65 N C 1.716 177.262 175.510 0.060 0.000 1.018 65 N CA 1.114 54.184 53.050 0.032 0.000 0.858 65 N CB -0.019 38.486 38.487 0.029 0.000 0.989 65 N HN 0.334 nan 8.380 nan 0.000 0.426 66 A N 0.634 123.497 122.820 0.072 0.000 1.969 66 A HA -0.064 4.253 4.320 -0.005 0.000 0.218 66 A C 2.032 179.691 177.584 0.125 0.000 1.169 66 A CA 0.853 52.947 52.037 0.097 0.000 0.635 66 A CB -0.411 18.637 19.000 0.080 0.000 0.810 66 A HN 0.186 nan 8.150 nan 0.000 0.445 67 L N -0.507 120.782 121.223 0.110 0.000 2.109 67 L HA 0.039 4.376 4.340 -0.005 0.000 0.207 67 L C 2.742 179.704 176.870 0.153 0.000 1.086 67 L CA 1.797 56.729 54.840 0.153 0.000 0.760 67 L CB -0.705 41.432 42.059 0.129 0.000 0.910 67 L HN 0.344 nan 8.230 nan 0.000 0.437 68 A N -0.904 121.952 122.820 0.060 0.000 1.902 68 A HA -0.201 4.116 4.320 -0.005 0.000 0.217 68 A C 1.967 179.469 177.584 -0.137 0.000 1.181 68 A CA 1.808 53.814 52.037 -0.052 0.000 0.623 68 A CB -0.698 18.270 19.000 -0.052 0.000 0.818 68 A HN 0.459 nan 8.150 nan 0.000 0.443 69 D N 0.223 120.628 120.400 0.007 0.000 2.144 69 D HA -0.060 4.577 4.640 -0.005 0.000 0.199 69 D C 2.163 178.512 176.300 0.082 0.000 0.984 69 D CA 1.490 55.535 54.000 0.075 0.000 0.834 69 D CB -0.451 40.486 40.800 0.230 0.000 0.955 69 D HN 0.427 nan 8.370 nan 0.000 0.465 70 A N 0.582 123.507 122.820 0.175 0.000 2.019 70 A HA -0.152 4.165 4.320 -0.005 0.000 0.219 70 A C 2.230 179.902 177.584 0.147 0.000 1.164 70 A CA 2.182 54.355 52.037 0.227 0.000 0.644 70 A CB -0.967 18.266 19.000 0.388 0.000 0.805 70 A HN 0.382 nan 8.150 nan 0.000 0.449 71 T N -3.960 110.554 114.554 -0.067 0.000 3.098 71 T HA -0.094 4.253 4.350 -0.005 0.000 0.266 71 T C 1.105 175.693 174.700 -0.187 0.000 1.145 71 T CA 1.396 63.316 62.100 -0.299 0.000 1.092 71 T CB -0.480 68.105 68.868 -0.471 0.000 0.908 71 T HN 0.561 nan 8.240 nan 0.000 0.526 72 H N 0.107 119.101 119.070 -0.127 0.000 2.594 72 H HA 0.296 4.849 4.556 -0.005 0.000 0.279 72 H C 0.327 175.333 175.328 -0.536 0.000 1.042 72 H CA -0.328 55.552 56.048 -0.281 0.000 1.177 72 H CB 0.113 29.701 29.762 -0.291 0.000 1.524 72 H HN 0.574 nan 8.280 nan 0.000 0.537 73 H N 0.424 119.463 119.070 -0.053 0.000 2.651 73 H HA 0.169 4.722 4.556 -0.005 0.000 0.241 73 H C 1.456 176.794 175.328 0.016 0.000 1.225 73 H CA -0.021 55.979 56.048 -0.080 0.000 0.942 73 H CB 0.614 30.189 29.762 -0.311 0.000 1.996 73 H HN 0.194 nan 8.280 nan 0.000 0.600 74 L N -0.195 121.083 121.223 0.093 0.000 2.191 74 L HA -0.148 4.188 4.340 -0.005 0.000 0.212 74 L C 1.437 178.372 176.870 0.109 0.000 1.103 74 L CA 1.192 56.102 54.840 0.116 0.000 0.769 74 L CB 0.020 42.115 42.059 0.060 0.000 0.908 74 L HN 0.109 nan 8.230 nan 0.000 0.438 75 D N -0.797 119.654 120.400 0.085 0.000 2.323 75 D HA -0.064 4.573 4.640 -0.005 0.000 0.209 75 D C 1.118 177.482 176.300 0.106 0.000 0.973 75 D CA 0.787 54.834 54.000 0.079 0.000 0.874 75 D CB 0.095 40.925 40.800 0.051 0.000 0.930 75 D HN 0.217 nan 8.370 nan 0.000 0.521 76 N N 0.640 119.426 118.700 0.143 0.000 2.646 76 N HA 0.016 4.753 4.740 -0.005 0.000 0.303 76 N C 0.672 176.302 175.510 0.200 0.000 1.921 76 N CA -0.109 53.040 53.050 0.166 0.000 0.872 76 N CB 0.431 39.019 38.487 0.168 0.000 1.327 76 N HN -0.079 nan 8.380 nan 0.000 0.492 77 L N 1.150 122.493 121.223 0.201 0.000 2.093 77 L HA -0.094 4.243 4.340 -0.005 0.000 0.208 77 L C 2.309 179.291 176.870 0.185 0.000 1.085 77 L CA 1.712 56.680 54.840 0.213 0.000 0.755 77 L CB -0.735 41.445 42.059 0.201 0.000 0.904 77 L HN 0.495 nan 8.230 nan 0.000 0.435 78 H N -1.208 117.924 119.070 0.103 0.000 2.293 78 H HA -0.156 4.396 4.556 -0.005 0.000 0.300 78 H C 2.078 177.435 175.328 0.049 0.000 1.082 78 H CA 2.010 58.100 56.048 0.070 0.000 1.308 78 H CB 0.211 30.016 29.762 0.071 0.000 1.375 78 H HN 0.235 nan 8.280 nan 0.000 0.495 79 L N 0.431 121.653 121.223 -0.002 0.000 2.141 79 L HA -0.121 4.216 4.340 -0.005 0.000 0.209 79 L C 2.619 179.444 176.870 -0.075 0.000 1.094 79 L CA 1.728 56.529 54.840 -0.064 0.000 0.763 79 L CB -1.213 40.883 42.059 0.062 0.000 0.908 79 L HN 0.409 nan 8.230 nan 0.000 0.437 80 H N -0.816 118.192 119.070 -0.103 0.000 2.389 80 H HA -0.050 4.503 4.556 -0.005 0.000 0.299 80 H C 1.844 177.087 175.328 -0.142 0.000 1.081 80 H CA 1.575 57.525 56.048 -0.165 0.000 1.345 80 H CB 0.070 29.707 29.762 -0.207 0.000 1.393 80 H HN 0.248 nan 8.280 nan 0.000 0.520 81 L N 0.010 121.118 121.223 -0.192 0.000 2.592 81 L HA 0.079 4.416 4.340 -0.005 0.000 0.227 81 L C 2.118 178.855 176.870 -0.222 0.000 1.127 81 L CA 0.245 54.951 54.840 -0.223 0.000 0.884 81 L CB -0.106 41.882 42.059 -0.118 0.000 1.065 81 L HN 0.367 nan 8.230 nan 0.000 0.457 82 E N 0.768 120.814 120.200 -0.257 0.000 2.070 82 E HA -0.269 4.078 4.350 -0.005 0.000 0.197 82 E C 1.382 177.887 176.600 -0.159 0.000 1.004 82 E CA 1.774 58.028 56.400 -0.243 0.000 0.805 82 E CB 0.236 29.782 29.700 -0.256 0.000 0.744 82 E HN 0.435 nan 8.360 nan 0.000 0.451 83 D N 0.124 120.432 120.400 -0.153 0.000 2.117 83 D HA -0.149 4.488 4.640 -0.005 0.000 0.197 83 D C 2.049 178.307 176.300 -0.069 0.000 0.987 83 D CA 0.763 54.699 54.000 -0.107 0.000 0.829 83 D CB -0.174 40.560 40.800 -0.110 0.000 0.961 83 D HN 0.246 nan 8.370 nan 0.000 0.460 84 L N 0.546 121.730 121.223 -0.065 0.000 2.093 84 L HA -0.089 4.248 4.340 -0.005 0.000 0.208 84 L C 2.474 179.416 176.870 0.120 0.000 1.085 84 L CA 0.803 55.674 54.840 0.050 0.000 0.755 84 L CB -0.292 41.786 42.059 0.032 0.000 0.904 84 L HN -0.026 nan 8.230 nan 0.000 0.435 85 A N -0.115 122.691 122.820 -0.023 0.000 1.902 85 A HA -0.190 4.127 4.320 -0.005 0.000 0.217 85 A C 2.350 179.915 177.584 -0.032 0.000 1.181 85 A CA 1.232 53.246 52.037 -0.038 0.000 0.623 85 A CB -0.365 18.575 19.000 -0.099 0.000 0.818 85 A HN 0.254 nan 8.150 nan 0.000 0.443 86 R N -0.168 120.298 120.500 -0.056 0.000 2.081 86 R HA -0.122 4.215 4.340 -0.005 0.000 0.235 86 R C 2.240 178.488 176.300 -0.087 0.000 1.131 86 R CA 1.666 57.719 56.100 -0.078 0.000 0.960 86 R CB -0.662 29.596 30.300 -0.070 0.000 0.856 86 R HN 0.707 nan 8.270 nan 0.000 0.436 87 K N 0.094 120.461 120.400 -0.056 0.000 2.032 87 K HA -0.193 4.124 4.320 -0.005 0.000 0.209 87 K C 1.936 178.442 176.600 -0.157 0.000 1.048 87 K CA 1.736 57.960 56.287 -0.105 0.000 0.927 87 K CB -0.090 32.341 32.500 -0.116 0.000 0.712 87 K HN 0.247 nan 8.250 nan 0.000 0.441 88 H N -1.386 117.636 119.070 -0.080 0.000 2.363 88 H HA 0.021 4.573 4.556 -0.006 0.000 0.301 88 H C 1.949 177.064 175.328 -0.356 0.000 1.074 88 H CA 1.648 57.665 56.048 -0.051 0.000 1.354 88 H CB -0.218 29.659 29.762 0.191 0.000 1.397 88 H HN 0.417 nan 8.280 nan 0.000 0.516 89 G N -0.267 108.220 108.800 -0.522 0.000 2.511 89 G HA2 -0.108 3.849 3.960 -0.005 0.000 0.217 89 G HA3 -0.108 3.849 3.960 -0.005 0.000 0.217 89 G C 1.195 175.753 174.900 -0.571 0.000 1.133 89 G CA 0.412 44.781 45.100 -1.217 0.000 0.792 89 G HN 0.417 nan 8.290 nan 0.000 0.539 90 E N -0.305 119.718 120.200 -0.296 0.000 2.364 90 E HA 0.075 4.422 4.350 -0.005 0.000 0.203 90 E C 1.552 178.080 176.600 -0.119 0.000 0.888 90 E CA -0.001 56.298 56.400 -0.167 0.000 0.989 90 E CB 0.335 29.965 29.700 -0.117 0.000 0.985 90 E HN 0.202 nan 8.360 nan 0.000 0.499 91 N N 0.390 119.015 118.700 -0.124 0.000 2.606 91 N HA 0.100 4.836 4.740 -0.005 0.000 0.208 91 N C 1.942 177.401 175.510 -0.085 0.000 1.046 91 N CA 0.395 53.389 53.050 -0.092 0.000 0.891 91 N CB 0.244 38.677 38.487 -0.091 0.000 1.344 91 N HN 0.026 nan 8.380 nan 0.000 0.437 92 L N 1.095 122.249 121.223 -0.115 0.000 2.109 92 L HA 0.146 4.482 4.340 -0.005 0.000 0.207 92 L C 0.489 177.351 176.870 -0.013 0.000 1.086 92 L CA 0.415 55.198 54.840 -0.095 0.000 0.760 92 L CB -0.357 41.593 42.059 -0.182 0.000 0.910 92 L HN 0.108 nan 8.230 nan 0.000 0.437 93 L N -0.149 121.076 121.223 0.003 0.000 3.634 93 L HA -0.186 4.150 4.340 -0.005 0.000 0.423 93 L C -0.237 176.763 176.870 0.217 0.000 1.253 93 L CA -0.448 54.472 54.840 0.133 0.000 0.885 93 L CB -1.994 40.128 42.059 0.106 0.000 1.789 93 L HN -0.012 nan 8.230 nan 0.000 0.904 94 V N 0.507 120.488 119.914 0.112 0.000 2.521 94 V HA 0.039 4.156 4.120 -0.005 0.000 0.286 94 V C 1.098 177.125 176.094 -0.112 0.000 1.034 94 V CA -0.032 62.099 62.300 -0.282 0.000 1.045 94 V CB 1.278 32.811 31.823 -0.483 0.000 0.974 94 V HN 0.237 nan 8.190 nan 0.000 0.480 95 D N 7.340 127.694 120.400 -0.076 0.000 2.520 95 D HA 0.007 4.644 4.640 -0.005 0.000 0.243 95 D C -1.486 174.587 176.300 -0.380 0.000 1.160 95 D CA -1.093 52.835 54.000 -0.119 0.000 0.877 95 D CB 1.752 42.566 40.800 0.022 0.000 1.150 95 D HN 0.281 nan 8.370 nan 0.000 0.494 96 P HA -0.178 nan 4.420 nan 0.000 0.218 96 P C 1.020 178.170 177.300 -0.250 0.000 1.146 96 P CA 1.174 63.991 63.100 -0.472 0.000 0.813 96 P CB 0.022 31.482 31.700 -0.402 0.000 0.778 97 H N 0.102 119.036 119.070 -0.226 0.000 2.422 97 H HA -0.106 4.447 4.556 -0.006 0.000 0.298 97 H C 1.427 176.682 175.328 -0.123 0.000 1.098 97 H CA 1.952 57.936 56.048 -0.107 0.000 1.315 97 H CB -0.956 28.759 29.762 -0.078 0.000 1.382 97 H HN 0.158 nan 8.280 nan 0.000 0.523 98 N N -0.941 117.542 118.700 -0.362 0.000 2.381 98 N HA -0.092 4.645 4.740 -0.005 0.000 0.182 98 N C 0.836 176.182 175.510 -0.273 0.000 1.025 98 N CA 0.808 53.621 53.050 -0.395 0.000 0.888 98 N CB -0.082 38.185 38.487 -0.367 0.000 0.965 98 N HN 0.235 nan 8.380 nan 0.000 0.438 99 F N 0.187 120.103 119.950 -0.057 0.000 2.146 99 F HA -0.101 4.424 4.527 -0.003 0.000 0.298 99 F C 2.444 178.262 175.800 0.029 0.000 1.096 99 F CA 1.020 59.029 58.000 0.015 0.000 1.275 99 F CB -0.933 38.060 39.000 -0.012 0.000 1.008 99 F HN 0.200 nan 8.300 nan 0.000 0.480 100 H N 0.206 119.306 119.070 0.051 0.000 2.357 100 H HA -0.056 4.497 4.556 -0.006 0.000 0.301 100 H C 2.036 177.328 175.328 -0.061 0.000 1.082 100 H CA 1.621 57.662 56.048 -0.012 0.000 1.342 100 H CB -0.399 29.334 29.762 -0.049 0.000 1.389 100 H HN 0.196 nan 8.280 nan 0.000 0.511 101 L N -0.942 120.061 121.223 -0.366 0.000 2.042 101 L HA -0.175 4.161 4.340 -0.005 0.000 0.210 101 L C 2.261 179.050 176.870 -0.136 0.000 1.076 101 L CA 1.314 55.893 54.840 -0.434 0.000 0.749 101 L CB -0.615 41.049 42.059 -0.658 0.000 0.893 101 L HN 0.270 nan 8.230 nan 0.000 0.432 102 F N 1.048 120.883 119.950 -0.191 0.000 2.186 102 F HA -0.148 4.376 4.527 -0.004 0.000 0.299 102 F C 2.452 178.211 175.800 -0.069 0.000 1.090 102 F CA 0.826 58.775 58.000 -0.084 0.000 1.307 102 F CB -0.617 38.378 39.000 -0.007 0.000 1.019 102 F HN -0.002 nan 8.300 nan 0.000 0.489 103 A N 0.102 122.870 122.820 -0.086 0.000 1.883 103 A HA -0.226 4.091 4.320 -0.005 0.000 0.217 103 A C 2.000 179.502 177.584 -0.137 0.000 1.186 103 A CA 2.081 54.024 52.037 -0.156 0.000 0.624 103 A CB -1.063 17.916 19.000 -0.034 0.000 0.822 103 A HN 0.376 nan 8.150 nan 0.000 0.444 104 D N -0.826 119.481 120.400 -0.154 0.000 2.218 104 D HA -0.096 4.540 4.640 -0.005 0.000 0.204 104 D C 1.886 178.156 176.300 -0.050 0.000 0.976 104 D CA 1.123 55.068 54.000 -0.091 0.000 0.853 104 D CB -0.467 40.252 40.800 -0.135 0.000 0.939 104 D HN 0.471 nan 8.370 nan 0.000 0.481 105 C N -0.004 119.273 119.300 -0.039 0.000 2.475 105 C HA 0.112 4.569 4.460 -0.005 0.000 0.279 105 C C 2.771 177.697 174.990 -0.107 0.000 1.322 105 C CA -0.317 58.693 59.018 -0.014 0.000 1.734 105 C CB -0.701 27.104 27.740 0.108 0.000 2.005 105 C HN 0.326 nan 8.230 nan 0.000 0.495 106 I N 0.535 120.976 120.570 -0.216 0.000 2.286 106 I HA -0.180 3.987 4.170 -0.005 0.000 0.248 106 I C 2.436 178.411 176.117 -0.238 0.000 1.115 106 I CA 1.327 62.460 61.300 -0.277 0.000 1.392 106 I CB -0.441 37.318 38.000 -0.402 0.000 1.065 106 I HN 0.132 nan 8.210 nan 0.000 0.418 107 V N 0.415 120.224 119.914 -0.176 0.000 2.407 107 V HA -0.235 3.882 4.120 -0.005 0.000 0.248 107 V C 2.374 178.296 176.094 -0.288 0.000 1.055 107 V CA 1.542 63.734 62.300 -0.181 0.000 1.049 107 V CB -0.198 31.597 31.823 -0.048 0.000 0.662 107 V HN 0.249 nan 8.190 nan 0.000 0.455 108 V N -0.607 119.186 119.914 -0.202 0.000 2.453 108 V HA -0.220 3.897 4.120 -0.005 0.000 0.247 108 V C 2.510 178.435 176.094 -0.281 0.000 1.048 108 V CA 2.372 64.555 62.300 -0.196 0.000 1.049 108 V CB -0.831 30.929 31.823 -0.104 0.000 0.672 108 V HN 0.595 nan 8.190 nan 0.000 0.457 109 T N 0.642 115.019 114.554 -0.295 0.000 2.746 109 T HA -0.139 4.208 4.350 -0.005 0.000 0.267 109 T C 1.876 176.203 174.700 -0.621 0.000 1.039 109 T CA 1.534 63.411 62.100 -0.371 0.000 1.142 109 T CB -0.273 68.418 68.868 -0.295 0.000 0.866 109 T HN 0.304 nan 8.240 nan 0.000 0.444 110 L N 0.661 121.466 121.223 -0.696 0.000 2.056 110 L HA -0.056 4.281 4.340 -0.005 0.000 0.207 110 L C 3.058 179.359 176.870 -0.948 0.000 1.078 110 L CA 1.190 55.463 54.840 -0.946 0.000 0.749 110 L CB -0.686 40.794 42.059 -0.965 0.000 0.901 110 L HN 0.234 nan 8.230 nan 0.000 0.433 111 A N -0.419 121.891 122.820 -0.850 0.000 1.972 111 A HA -0.130 4.187 4.320 -0.005 0.000 0.219 111 A C 2.302 179.690 177.584 -0.326 0.000 1.169 111 A CA 1.613 53.330 52.037 -0.533 0.000 0.635 111 A CB -0.678 18.167 19.000 -0.257 0.000 0.810 111 A HN 0.217 nan 8.150 nan 0.000 0.446 112 V N 0.678 120.392 119.914 -0.334 0.000 2.548 112 V HA -0.165 3.952 4.120 -0.005 0.000 0.249 112 V C 1.964 177.909 176.094 -0.250 0.000 1.055 112 V CA 1.901 64.058 62.300 -0.238 0.000 1.065 112 V CB -0.645 31.052 31.823 -0.210 0.000 0.681 112 V HN 0.602 nan 8.190 nan 0.000 0.462 113 N N -0.500 117.955 118.700 -0.407 0.000 2.415 113 N HA 0.177 4.914 4.740 -0.005 0.000 0.174 113 N C 0.649 176.025 175.510 -0.223 0.000 1.048 113 N CA 0.122 52.962 53.050 -0.351 0.000 0.895 113 N CB 0.492 38.577 38.487 -0.670 0.000 1.036 113 N HN 0.333 nan 8.380 nan 0.000 0.449 114 L N 1.877 122.913 121.223 -0.311 0.000 2.417 114 L HA 0.044 4.381 4.340 -0.005 0.000 0.268 114 L C 1.902 178.744 176.870 -0.046 0.000 1.158 114 L CA -0.160 54.599 54.840 -0.135 0.000 0.819 114 L CB 0.989 42.942 42.059 -0.176 0.000 1.112 114 L HN 0.042 nan 8.230 nan 0.000 0.458 115 Q N 2.988 122.798 119.800 0.017 0.000 2.084 115 Q HA -0.006 4.331 4.340 -0.005 0.000 0.202 115 Q C 0.099 176.122 176.000 0.039 0.000 0.978 115 Q CA 1.613 57.433 55.803 0.028 0.000 0.844 115 Q CB 0.265 29.027 28.738 0.040 0.000 0.898 115 Q HN 0.701 nan 8.270 nan 0.000 0.426 116 A N -0.737 122.123 122.820 0.066 0.000 2.475 116 A HA 0.646 4.963 4.320 -0.005 0.000 0.301 116 A C -1.606 176.098 177.584 0.200 0.000 1.059 116 A CA -0.588 51.508 52.037 0.098 0.000 0.710 116 A CB 1.199 20.242 19.000 0.072 0.000 1.288 116 A HN 0.324 nan 8.150 nan 0.000 0.408 117 F N 2.128 122.063 119.950 -0.024 0.000 2.946 117 F HA 0.308 4.832 4.527 -0.005 0.000 0.375 117 F C 0.683 176.485 175.800 0.004 0.000 1.320 117 F CA -0.165 57.817 58.000 -0.030 0.000 1.181 117 F CB 0.683 39.634 39.000 -0.082 0.000 2.051 117 F HN 0.720 nan 8.300 nan 0.000 0.622 118 T N 0.918 115.412 114.554 -0.101 0.000 2.856 118 T HA 0.251 4.598 4.350 -0.005 0.000 0.306 118 T C -1.733 172.831 174.700 -0.227 0.000 1.062 118 T CA -1.137 60.889 62.100 -0.122 0.000 1.083 118 T CB 1.227 70.057 68.868 -0.063 0.000 0.984 118 T HN 0.181 nan 8.240 nan 0.000 0.542 119 P HA -0.101 nan 4.420 nan 0.000 0.216 119 P C 1.750 178.959 177.300 -0.152 0.000 1.150 119 P CA 0.543 63.560 63.100 -0.139 0.000 0.843 119 P CB -0.165 31.478 31.700 -0.095 0.000 0.787 120 V N -0.588 119.257 119.914 -0.116 0.000 2.295 120 V HA -0.258 3.859 4.120 -0.005 0.000 0.246 120 V C 2.263 178.301 176.094 -0.094 0.000 1.049 120 V CA 2.621 64.868 62.300 -0.089 0.000 1.024 120 V CB -1.732 30.057 31.823 -0.058 0.000 0.648 120 V HN 0.212 nan 8.190 nan 0.000 0.447 121 T N -1.469 113.008 114.554 -0.130 0.000 2.777 121 T HA -0.245 4.102 4.350 -0.005 0.000 0.266 121 T C 1.787 176.395 174.700 -0.153 0.000 1.040 121 T CA 1.867 63.900 62.100 -0.111 0.000 1.141 121 T CB -0.466 68.347 68.868 -0.092 0.000 0.868 121 T HN 0.713 nan 8.240 nan 0.000 0.444 122 H N -0.457 118.264 119.070 -0.581 0.000 2.353 122 H HA -0.156 4.396 4.556 -0.006 0.000 0.298 122 H C 2.655 177.888 175.328 -0.159 0.000 1.103 122 H CA 1.366 57.074 56.048 -0.566 0.000 1.293 122 H CB -0.280 29.079 29.762 -0.672 0.000 1.372 122 H HN 0.415 nan 8.280 nan 0.000 0.501 123 C N 0.697 119.956 119.300 -0.067 0.000 2.432 123 C HA -0.092 4.365 4.460 -0.005 0.000 0.277 123 C C 3.132 178.137 174.990 0.025 0.000 1.249 123 C CA 1.245 60.224 59.018 -0.065 0.000 1.725 123 C CB -1.541 26.145 27.740 -0.090 0.000 2.028 123 C HN 0.750 nan 8.230 nan 0.000 0.477 124 A N -0.135 122.703 122.820 0.031 0.000 1.902 124 A HA -0.082 4.235 4.320 -0.005 0.000 0.217 124 A C 2.319 179.983 177.584 0.133 0.000 1.181 124 A CA 2.359 54.433 52.037 0.062 0.000 0.623 124 A CB -0.858 18.163 19.000 0.035 0.000 0.818 124 A HN 0.485 nan 8.150 nan 0.000 0.443 125 V N 0.198 120.215 119.914 0.172 0.000 2.343 125 V HA -0.254 3.863 4.120 -0.005 0.000 0.247 125 V C 2.264 178.520 176.094 0.269 0.000 1.051 125 V CA 2.436 64.891 62.300 0.257 0.000 1.036 125 V CB -0.876 31.132 31.823 0.309 0.000 0.654 125 V HN 0.643 nan 8.190 nan 0.000 0.451 126 D N -0.154 120.386 120.400 0.234 0.000 2.144 126 D HA -0.163 4.474 4.640 -0.005 0.000 0.199 126 D C 2.240 178.619 176.300 0.132 0.000 0.984 126 D CA 1.199 55.310 54.000 0.186 0.000 0.834 126 D CB -0.035 40.863 40.800 0.164 0.000 0.955 126 D HN 0.386 nan 8.370 nan 0.000 0.465 127 K N -0.771 119.704 120.400 0.126 0.000 2.057 127 K HA -0.112 4.205 4.320 -0.005 0.000 0.206 127 K C 1.940 178.623 176.600 0.138 0.000 1.050 127 K CA 0.737 57.085 56.287 0.101 0.000 0.935 127 K CB -0.246 32.305 32.500 0.084 0.000 0.715 127 K HN 0.179 nan 8.250 nan 0.000 0.439 128 F N 1.929 121.904 119.950 0.042 0.000 2.102 128 F HA -0.123 4.401 4.527 -0.005 0.000 0.298 128 F C 1.683 177.506 175.800 0.039 0.000 1.105 128 F CA 1.293 59.317 58.000 0.039 0.000 1.239 128 F CB -0.312 38.711 39.000 0.039 0.000 0.991 128 F HN -0.128 nan 8.300 nan 0.000 0.474 129 L N 0.107 121.266 121.223 -0.108 0.000 2.131 129 L HA -0.190 4.146 4.340 -0.005 0.000 0.210 129 L C 2.506 179.298 176.870 -0.130 0.000 1.092 129 L CA 1.715 56.428 54.840 -0.210 0.000 0.759 129 L CB -0.785 41.247 42.059 -0.044 0.000 0.903 129 L HN 0.294 nan 8.230 nan 0.000 0.435 130 E N 0.658 120.838 120.200 -0.034 0.000 2.106 130 E HA -0.197 4.149 4.350 -0.005 0.000 0.192 130 E C 2.356 178.953 176.600 -0.006 0.000 0.984 130 E CA 0.865 57.270 56.400 0.008 0.000 0.806 130 E CB 0.070 29.783 29.700 0.021 0.000 0.750 130 E HN 0.476 nan 8.360 nan 0.000 0.458 131 L N 0.275 121.471 121.223 -0.045 0.000 2.056 131 L HA -0.156 4.181 4.340 -0.005 0.000 0.207 131 L C 2.553 179.395 176.870 -0.046 0.000 1.078 131 L CA 0.649 55.486 54.840 -0.006 0.000 0.749 131 L CB -0.318 41.744 42.059 0.005 0.000 0.901 131 L HN 0.093 nan 8.230 nan 0.000 0.433 132 V N 0.230 119.999 119.914 -0.242 0.000 2.332 132 V HA -0.318 3.799 4.120 -0.005 0.000 0.248 132 V C 2.764 178.709 176.094 -0.248 0.000 1.055 132 V CA 1.894 64.017 62.300 -0.295 0.000 1.038 132 V CB -0.921 30.610 31.823 -0.488 0.000 0.651 132 V HN 0.493 nan 8.190 nan 0.000 0.450 133 A N -1.077 121.639 122.820 -0.173 0.000 1.933 133 A HA -0.267 4.050 4.320 -0.005 0.000 0.218 133 A C 2.159 179.699 177.584 -0.073 0.000 1.175 133 A CA 2.071 54.026 52.037 -0.137 0.000 0.628 133 A CB -0.738 18.302 19.000 0.066 0.000 0.814 133 A HN 0.639 nan 8.150 nan 0.000 0.444 134 Y N 0.782 121.029 120.300 -0.089 0.000 2.145 134 Y HA -0.166 4.381 4.550 -0.006 0.000 0.286 134 Y C 2.336 178.214 175.900 -0.035 0.000 1.145 134 Y CA 2.069 60.147 58.100 -0.036 0.000 1.148 134 Y CB -0.088 38.361 38.460 -0.019 0.000 0.981 134 Y HN 0.317 nan 8.280 nan 0.000 0.507 135 E N 0.363 120.515 120.200 -0.079 0.000 2.110 135 E HA -0.173 4.174 4.350 -0.005 0.000 0.193 135 E C 2.255 178.730 176.600 -0.208 0.000 0.988 135 E CA 1.299 57.625 56.400 -0.124 0.000 0.804 135 E CB -0.514 29.170 29.700 -0.027 0.000 0.745 135 E HN 0.537 nan 8.360 nan 0.000 0.458 136 L N 0.684 121.712 121.223 -0.324 0.000 2.465 136 L HA -0.043 4.294 4.340 -0.005 0.000 0.224 136 L C 1.684 178.458 176.870 -0.160 0.000 1.145 136 L CA 0.496 55.066 54.840 -0.450 0.000 0.834 136 L CB 0.013 41.434 42.059 -1.064 0.000 0.944 136 L HN -0.049 nan 8.230 nan 0.000 0.451 137 S N -1.359 114.292 115.700 -0.081 0.000 2.540 137 S HA -0.010 4.457 4.470 -0.005 0.000 0.218 137 S C 1.867 176.532 174.600 0.109 0.000 0.977 137 S CA 0.492 58.777 58.200 0.141 0.000 0.918 137 S CB 0.308 63.516 63.200 0.013 0.000 0.806 137 S HN 0.502 nan 8.310 nan 0.000 0.496 138 S N -0.170 115.505 115.700 -0.042 0.000 2.515 138 S HA -0.008 4.459 4.470 -0.005 0.000 0.231 138 S C 1.027 175.649 174.600 0.037 0.000 0.987 138 S CA 0.161 58.318 58.200 -0.072 0.000 0.936 138 S CB -0.568 62.559 63.200 -0.120 0.000 0.766 138 S HN 0.520 nan 8.310 nan 0.000 0.528 139 C N 1.008 120.357 119.300 0.082 0.000 2.660 139 C HA 0.525 4.982 4.460 -0.005 0.000 0.265 139 C C 0.618 175.595 174.990 -0.023 0.000 1.573 139 C CA -0.892 58.134 59.018 0.013 0.000 1.751 139 C CB -2.132 25.575 27.740 -0.055 0.000 3.033 139 C HN 0.562 nan 8.230 nan 0.000 0.511 140 Y N 1.983 122.293 120.300 0.016 0.000 2.503 140 Y HA 0.126 4.673 4.550 -0.006 0.000 0.278 140 Y C 1.515 177.427 175.900 0.020 0.000 1.111 140 Y CA 0.587 58.705 58.100 0.030 0.000 1.270 140 Y CB 0.222 38.708 38.460 0.044 0.000 1.063 140 Y HN 0.459 nan 8.280 nan 0.000 0.548 141 R N 0.000 120.592 120.500 0.153 0.000 2.786 141 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 141 R CA 0.000 56.155 56.100 0.091 0.000 0.921 141 R CB 0.000 30.356 30.300 0.093 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535