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 1lme_1_A DATA FIRST_RESID -8 DATA SEQUENCE DKIHHHHHHM YRIRVFGDPV LRKRAKPVTK FDENLKKTIE RMIETMYHYD DATA SEQUENCE GVGLAAPQVG ISQRFFVMDV GNGPVAVINP EILEIDPETE VAEEGXLSFP DATA SEQUENCE EIFVEIERSK RIKVKYQNTR GEYVEEELEG YAARVFQHEF DHLNGVLIID DATA SEQUENCE RISP 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 -8 D HA 0.000 nan 4.640 nan 0.000 0.175 -8 D C 0.000 176.278 176.300 -0.036 0.000 2.045 -8 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 -8 D CB 0.000 40.731 40.800 -0.115 0.000 0.688 -7 K N 1.150 121.510 120.400 -0.067 0.000 2.393 -7 K HA 0.314 4.634 4.320 -0.000 0.000 0.193 -7 K C 0.717 177.291 176.600 -0.043 0.000 1.026 -7 K CA 0.062 56.342 56.287 -0.012 0.000 1.064 -7 K CB 0.938 33.439 32.500 0.002 0.000 0.833 -7 K HN 0.468 nan 8.250 nan 0.000 0.521 -6 I N 0.306 120.752 120.570 -0.207 0.000 2.647 -6 I HA 0.276 4.446 4.170 -0.000 0.000 0.295 -6 I C -1.643 174.266 176.117 -0.346 0.000 1.078 -6 I CA -0.849 60.369 61.300 -0.137 0.000 1.048 -6 I CB 1.751 39.705 38.000 -0.076 0.000 1.239 -6 I HN 0.069 nan 8.210 nan 0.000 0.421 -5 H N 3.794 122.876 119.070 0.020 0.000 2.961 -5 H HA 0.397 4.953 4.556 -0.000 0.000 0.371 -5 H C -1.573 173.787 175.328 0.054 0.000 1.190 -5 H CA -0.661 55.432 56.048 0.075 0.000 1.138 -5 H CB 1.673 31.518 29.762 0.138 0.000 1.816 -5 H HN 0.552 nan 8.280 nan 0.000 0.551 -4 H N 1.335 120.471 119.070 0.110 0.000 2.595 -4 H HA 0.297 4.853 4.556 -0.000 0.000 0.313 -4 H C -0.730 174.540 175.328 -0.097 0.000 1.023 -4 H CA -0.631 55.391 56.048 -0.044 0.000 1.218 -4 H CB 0.385 30.101 29.762 -0.076 0.000 1.403 -4 H HN 0.671 nan 8.280 nan 0.000 0.477 -3 H N 4.851 123.981 119.070 0.101 0.000 2.690 -3 H HA 0.114 4.670 4.556 -0.000 0.000 0.314 -3 H C -0.069 175.279 175.328 0.032 0.000 1.069 -3 H CA -0.805 55.257 56.048 0.024 0.000 1.436 -3 H CB 0.659 30.446 29.762 0.043 0.000 1.462 -3 H HN 0.590 nan 8.280 nan 0.000 0.511 -2 H N 2.983 122.243 119.070 0.317 0.000 2.479 -2 H HA 0.162 4.718 4.556 -0.000 0.000 0.335 -2 H C 0.365 175.837 175.328 0.240 0.000 1.142 -2 H CA -0.420 55.752 56.048 0.207 0.000 1.234 -2 H CB 1.457 31.243 29.762 0.040 0.000 1.503 -2 H HN 0.767 nan 8.280 nan 0.000 0.510 -1 H N -0.082 119.105 119.070 0.195 0.000 2.949 -1 H HA 0.209 4.765 4.556 -0.000 0.000 0.356 -1 H C 0.532 175.944 175.328 0.140 0.000 1.212 -1 H CA -0.582 55.543 56.048 0.128 0.000 1.136 -1 H CB 1.971 31.800 29.762 0.113 0.000 1.869 -1 H HN 0.883 nan 8.280 nan 0.000 0.556 0 H N -0.139 118.873 119.070 -0.095 0.000 4.844 0 H HA -0.211 4.345 4.556 0.000 0.000 0.071 0 H C 0.345 175.506 175.328 -0.278 0.000 0.589 0 H CA 1.973 57.896 56.048 -0.208 0.000 1.006 0 H CB -0.700 28.870 29.762 -0.319 0.000 0.443 0 H HN 0.830 nan 8.280 nan 0.000 0.779 1 M N 0.085 119.633 119.600 -0.086 0.000 2.114 1 M HA 0.434 4.914 4.480 -0.000 0.000 0.293 1 M C 0.084 176.288 176.300 -0.161 0.000 1.201 1 M CA -0.176 55.039 55.300 -0.141 0.000 1.107 1 M CB 0.530 33.098 32.600 -0.052 0.000 1.405 1 M HN 0.143 nan 8.290 nan 0.000 0.486 2 Y N -0.263 120.068 120.300 0.051 0.000 2.374 2 Y HA 0.436 4.986 4.550 0.000 0.000 0.322 2 Y C 0.370 176.288 175.900 0.030 0.000 1.275 2 Y CA -0.823 57.291 58.100 0.023 0.000 1.307 2 Y CB 0.893 39.349 38.460 -0.006 0.000 1.282 2 Y HN 0.633 nan 8.280 nan 0.000 0.509 3 R N 2.004 122.621 120.500 0.194 0.000 2.349 3 R HA 0.441 4.780 4.340 -0.000 0.000 0.299 3 R C -1.286 174.984 176.300 -0.050 0.000 1.027 3 R CA -0.367 55.773 56.100 0.066 0.000 0.958 3 R CB 0.352 30.683 30.300 0.051 0.000 1.047 3 R HN 0.680 nan 8.270 nan 0.000 0.468 4 I N 5.086 125.539 120.570 -0.195 0.000 2.395 4 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 4 I C 0.391 176.401 176.117 -0.178 0.000 1.023 4 I CA -0.689 60.465 61.300 -0.244 0.000 1.350 4 I CB 0.967 38.715 38.000 -0.419 0.000 1.409 4 I HN 0.464 nan 8.210 nan 0.000 0.507 5 R N 5.419 125.819 120.500 -0.166 0.000 2.490 5 R HA 0.321 4.661 4.340 -0.000 0.000 0.280 5 R C -0.476 175.736 176.300 -0.148 0.000 1.077 5 R CA -0.487 55.527 56.100 -0.144 0.000 1.065 5 R CB 0.690 30.902 30.300 -0.147 0.000 1.003 5 R HN 0.505 nan 8.270 nan 0.000 0.470 6 V N 0.134 119.964 119.914 -0.140 0.000 2.732 6 V HA 0.445 4.564 4.120 -0.000 0.000 0.310 6 V C 0.241 176.221 176.094 -0.190 0.000 1.053 6 V CA -1.314 60.889 62.300 -0.162 0.000 0.957 6 V CB 1.251 32.999 31.823 -0.125 0.000 1.018 6 V HN 0.533 nan 8.190 nan 0.000 0.452 7 F N 3.418 123.056 119.950 -0.519 0.000 2.623 7 F HA 0.460 4.987 4.527 -0.000 0.000 0.386 7 F C 1.271 176.888 175.800 -0.304 0.000 1.068 7 F CA 1.513 59.166 58.000 -0.579 0.000 1.265 7 F CB 0.126 38.490 39.000 -1.060 0.000 1.026 7 F HN 1.278 nan 8.300 nan 0.000 0.568 8 G N 3.896 112.251 108.800 -0.741 0.000 2.541 8 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.201 8 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.201 8 G C -0.086 174.618 174.900 -0.327 0.000 1.026 8 G CA -0.085 44.657 45.100 -0.598 0.000 0.687 8 G HN 0.804 nan 8.290 nan 0.000 0.492 9 D N 2.853 123.112 120.400 -0.234 0.000 2.371 9 D HA 0.333 4.973 4.640 -0.000 0.000 0.256 9 D C -0.282 175.934 176.300 -0.140 0.000 1.193 9 D CA -1.147 52.758 54.000 -0.159 0.000 0.881 9 D CB 1.718 42.438 40.800 -0.133 0.000 1.143 9 D HN 0.229 nan 8.370 nan 0.000 0.473 10 P HA -0.126 nan 4.420 nan 0.000 0.230 10 P C 1.485 178.741 177.300 -0.074 0.000 1.158 10 P CA 0.148 63.192 63.100 -0.093 0.000 0.769 10 P CB 0.411 32.060 31.700 -0.085 0.000 0.807 11 V N 0.116 119.980 119.914 -0.084 0.000 2.720 11 V HA -0.166 3.953 4.120 -0.000 0.000 0.256 11 V C 2.279 178.327 176.094 -0.077 0.000 1.082 11 V CA 1.274 63.522 62.300 -0.086 0.000 1.101 11 V CB -0.956 30.804 31.823 -0.105 0.000 0.693 11 V HN 0.014 nan 8.190 nan 0.000 0.479 12 L N -0.598 120.591 121.223 -0.057 0.000 2.465 12 L HA 0.028 4.368 4.340 -0.000 0.000 0.224 12 L C 2.384 179.271 176.870 0.029 0.000 1.145 12 L CA 0.656 55.493 54.840 -0.005 0.000 0.834 12 L CB -0.405 41.682 42.059 0.047 0.000 0.944 12 L HN 0.217 nan 8.230 nan 0.000 0.451 13 R N -0.077 120.424 120.500 0.003 0.000 2.335 13 R HA 0.125 4.465 4.340 -0.000 0.000 0.210 13 R C 0.648 176.935 176.300 -0.022 0.000 0.892 13 R CA 0.023 56.127 56.100 0.007 0.000 1.048 13 R CB 0.086 30.393 30.300 0.012 0.000 1.067 13 R HN 0.161 nan 8.270 nan 0.000 0.524 14 K N 2.282 122.659 120.400 -0.039 0.000 2.349 14 K HA 0.066 4.386 4.320 -0.000 0.000 0.288 14 K C -0.010 176.555 176.600 -0.059 0.000 1.058 14 K CA -0.242 56.016 56.287 -0.048 0.000 0.953 14 K CB 0.712 33.178 32.500 -0.056 0.000 0.997 14 K HN -0.160 nan 8.250 nan 0.000 0.477 15 R N 3.399 123.866 120.500 -0.054 0.000 2.446 15 R HA 0.011 4.351 4.340 -0.000 0.000 0.314 15 R C -0.521 175.736 176.300 -0.071 0.000 1.003 15 R CA -0.037 56.024 56.100 -0.066 0.000 1.018 15 R CB 0.246 30.516 30.300 -0.051 0.000 0.945 15 R HN 0.726 nan 8.270 nan 0.000 0.419 16 A N 4.664 127.427 122.820 -0.095 0.000 2.483 16 A HA 0.110 4.430 4.320 -0.000 0.000 0.238 16 A C -0.329 177.219 177.584 -0.059 0.000 1.070 16 A CA 0.041 52.019 52.037 -0.098 0.000 0.770 16 A CB 0.380 19.294 19.000 -0.143 0.000 1.008 16 A HN 0.658 nan 8.150 nan 0.000 0.497 17 K N 1.884 122.259 120.400 -0.041 0.000 2.098 17 K HA 0.502 4.822 4.320 -0.000 0.000 0.258 17 K C -2.506 174.104 176.600 0.017 0.000 0.973 17 K CA -1.992 54.291 56.287 -0.008 0.000 0.898 17 K CB 0.781 33.278 32.500 -0.005 0.000 1.057 17 K HN 0.465 nan 8.250 nan 0.000 0.447 18 P HA 0.017 nan 4.420 nan 0.000 0.272 18 P C -0.468 176.865 177.300 0.056 0.000 1.223 18 P CA -0.332 62.813 63.100 0.075 0.000 0.784 18 P CB 0.591 32.352 31.700 0.101 0.000 0.923 19 V N 2.550 122.494 119.914 0.049 0.000 2.614 19 V HA 0.120 4.240 4.120 -0.000 0.000 0.291 19 V C 1.716 177.745 176.094 -0.108 0.000 1.049 19 V CA 0.947 63.192 62.300 -0.091 0.000 1.038 19 V CB 0.560 32.233 31.823 -0.248 0.000 0.980 19 V HN 0.839 nan 8.190 nan 0.000 0.481 20 T N 0.628 115.092 114.554 -0.149 0.000 2.964 20 T HA 0.244 4.594 4.350 -0.000 0.000 0.250 20 T C 0.447 175.131 174.700 -0.027 0.000 0.982 20 T CA -0.259 61.847 62.100 0.010 0.000 0.959 20 T CB 0.204 69.099 68.868 0.045 0.000 1.141 20 T HN 0.484 nan 8.240 nan 0.000 0.494 21 K N 1.492 121.752 120.400 -0.233 0.000 2.263 21 K HA 0.466 4.786 4.320 -0.000 0.000 0.272 21 K C -1.536 174.824 176.600 -0.400 0.000 1.033 21 K CA -0.585 55.602 56.287 -0.167 0.000 0.884 21 K CB 0.820 33.254 32.500 -0.111 0.000 1.107 21 K HN 0.161 nan 8.250 nan 0.000 0.460 22 F N 3.524 123.445 119.950 -0.049 0.000 2.318 22 F HA 0.135 4.662 4.527 -0.000 0.000 0.356 22 F C 0.170 175.938 175.800 -0.054 0.000 1.109 22 F CA -0.849 57.111 58.000 -0.067 0.000 1.234 22 F CB 0.092 39.048 39.000 -0.073 0.000 1.545 22 F HN 0.547 nan 8.300 nan 0.000 0.534 23 D N -1.423 118.975 120.400 -0.003 0.000 2.727 23 D HA 0.251 4.891 4.640 -0.000 0.000 0.264 23 D C 1.048 177.334 176.300 -0.023 0.000 1.101 23 D CA -0.656 53.344 54.000 -0.000 0.000 1.122 23 D CB 0.473 41.263 40.800 -0.016 0.000 1.390 23 D HN -0.009 nan 8.370 nan 0.000 0.606 24 E N -0.355 119.835 120.200 -0.016 0.000 2.110 24 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 24 E C 1.488 178.067 176.600 -0.036 0.000 0.988 24 E CA 1.553 57.942 56.400 -0.018 0.000 0.804 24 E CB -0.372 29.323 29.700 -0.008 0.000 0.745 24 E HN 0.483 nan 8.360 nan 0.000 0.458 25 N N -0.509 118.164 118.700 -0.045 0.000 2.120 25 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 25 N C 1.710 177.165 175.510 -0.092 0.000 1.024 25 N CA 1.330 54.347 53.050 -0.055 0.000 0.852 25 N CB -0.363 38.093 38.487 -0.051 0.000 1.003 25 N HN 0.263 nan 8.380 nan 0.000 0.424 26 L N 0.958 122.095 121.223 -0.143 0.000 2.042 26 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 26 L C 1.848 178.602 176.870 -0.193 0.000 1.076 26 L CA 1.768 56.461 54.840 -0.245 0.000 0.749 26 L CB -0.558 41.307 42.059 -0.323 0.000 0.893 26 L HN 0.118 nan 8.230 nan 0.000 0.432 27 K N -0.561 119.773 120.400 -0.109 0.000 2.026 27 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 27 K C 2.225 178.797 176.600 -0.046 0.000 1.048 27 K CA 1.559 57.807 56.287 -0.066 0.000 0.929 27 K CB -0.195 32.288 32.500 -0.028 0.000 0.713 27 K HN 0.086 nan 8.250 nan 0.000 0.439 28 K N 0.800 121.177 120.400 -0.038 0.000 2.097 28 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 28 K C 1.934 178.524 176.600 -0.016 0.000 1.049 28 K CA 1.685 57.959 56.287 -0.020 0.000 0.933 28 K CB -0.459 32.025 32.500 -0.028 0.000 0.717 28 K HN 0.047 nan 8.250 nan 0.000 0.442 29 T N 1.364 115.907 114.554 -0.018 0.000 2.746 29 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 29 T C 1.591 176.344 174.700 0.088 0.000 1.039 29 T CA 1.177 63.322 62.100 0.076 0.000 1.142 29 T CB -0.117 68.763 68.868 0.020 0.000 0.866 29 T HN 0.043 nan 8.240 nan 0.000 0.444 30 I N 1.732 122.280 120.570 -0.037 0.000 2.226 30 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 30 I C 2.389 178.529 176.117 0.037 0.000 1.100 30 I CA 1.309 62.599 61.300 -0.016 0.000 1.374 30 I CB -1.166 36.787 38.000 -0.078 0.000 1.057 30 I HN 0.424 nan 8.210 nan 0.000 0.413 31 E N 0.392 120.609 120.200 0.028 0.000 2.077 31 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 31 E C 2.294 178.930 176.600 0.060 0.000 0.989 31 E CA 0.911 57.338 56.400 0.044 0.000 0.800 31 E CB -0.142 29.589 29.700 0.052 0.000 0.746 31 E HN 0.482 nan 8.360 nan 0.000 0.452 32 R N 0.082 120.609 120.500 0.044 0.000 2.092 32 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 32 R C 2.364 178.727 176.300 0.105 0.000 1.119 32 R CA 0.906 56.984 56.100 -0.037 0.000 0.970 32 R CB -0.166 29.889 30.300 -0.408 0.000 0.864 32 R HN 0.218 nan 8.270 nan 0.000 0.440 33 M N 0.443 120.189 119.600 0.242 0.000 2.117 33 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 33 M C 2.352 178.706 176.300 0.090 0.000 1.065 33 M CA 1.582 57.032 55.300 0.251 0.000 1.114 33 M CB -0.643 32.097 32.600 0.233 0.000 1.361 33 M HN 0.122 nan 8.290 nan 0.000 0.408 34 I N -0.274 120.302 120.570 0.010 0.000 2.252 34 I HA -0.268 3.901 4.170 -0.000 0.000 0.245 34 I C 2.541 178.584 176.117 -0.123 0.000 1.102 34 I CA 1.135 62.339 61.300 -0.160 0.000 1.385 34 I CB -0.458 37.462 38.000 -0.133 0.000 1.064 34 I HN 0.399 nan 8.210 nan 0.000 0.414 35 E N 0.783 121.000 120.200 0.027 0.000 2.058 35 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 35 E C 2.060 178.736 176.600 0.127 0.000 0.997 35 E CA 2.176 58.628 56.400 0.087 0.000 0.801 35 E CB 0.032 29.768 29.700 0.061 0.000 0.746 35 E HN 0.407 nan 8.360 nan 0.000 0.450 36 T N 1.455 116.095 114.554 0.143 0.000 2.674 36 T HA -0.206 4.144 4.350 -0.000 0.000 0.265 36 T C 1.849 176.739 174.700 0.316 0.000 1.039 36 T CA 1.583 63.844 62.100 0.269 0.000 1.150 36 T CB -0.300 68.739 68.868 0.285 0.000 0.864 36 T HN 0.273 nan 8.240 nan 0.000 0.427 37 M N -0.043 119.645 119.600 0.147 0.000 2.073 37 M HA -0.194 4.286 4.480 -0.000 0.000 0.258 37 M C 1.987 178.391 176.300 0.173 0.000 1.070 37 M CA 1.906 57.263 55.300 0.095 0.000 1.103 37 M CB -0.294 32.256 32.600 -0.082 0.000 1.321 37 M HN 0.215 nan 8.290 nan 0.000 0.405 38 Y N -0.645 119.728 120.300 0.121 0.000 2.181 38 Y HA -0.249 4.301 4.550 0.000 0.000 0.288 38 Y C 2.504 178.422 175.900 0.031 0.000 1.146 38 Y CA 1.857 60.000 58.100 0.072 0.000 1.164 38 Y CB -1.547 36.949 38.460 0.059 0.000 0.982 38 Y HN 0.502 nan 8.280 nan 0.000 0.515 39 H N -1.280 117.845 119.070 0.092 0.000 2.422 39 H HA -0.191 4.364 4.556 -0.000 0.000 0.298 39 H C 0.960 176.068 175.328 -0.367 0.000 1.098 39 H CA 1.847 57.790 56.048 -0.175 0.000 1.315 39 H CB -0.431 29.136 29.762 -0.325 0.000 1.382 39 H HN 0.320 nan 8.280 nan 0.000 0.523 40 Y N 0.528 120.815 120.300 -0.023 0.000 2.468 40 Y HA 0.113 4.663 4.550 0.000 0.000 0.268 40 Y C 0.325 176.217 175.900 -0.012 0.000 1.177 40 Y CA 0.249 58.313 58.100 -0.060 0.000 1.265 40 Y CB 0.355 38.820 38.460 0.008 0.000 1.103 40 Y HN 0.194 nan 8.280 nan 0.000 0.522 41 D N -0.693 119.751 120.400 0.074 0.000 2.945 41 D HA -0.148 4.492 4.640 -0.000 0.000 0.225 41 D C 0.670 177.058 176.300 0.146 0.000 1.158 41 D CA 1.097 55.157 54.000 0.099 0.000 0.805 41 D CB -1.220 39.609 40.800 0.047 0.000 1.098 41 D HN 0.485 nan 8.370 nan 0.000 0.426 42 G N -0.203 108.700 108.800 0.171 0.000 2.528 42 G HA2 0.481 4.441 3.960 -0.000 0.000 0.289 42 G HA3 0.481 4.441 3.960 -0.000 0.000 0.289 42 G C 1.265 176.240 174.900 0.125 0.000 1.192 42 G CA -0.040 45.137 45.100 0.130 0.000 0.921 42 G HN 0.392 nan 8.290 nan 0.000 0.512 43 V N -2.077 117.882 119.914 0.074 0.000 3.578 43 V HA 0.645 4.765 4.120 -0.000 0.000 0.290 43 V C 0.762 176.844 176.094 -0.019 0.000 1.376 43 V CA 0.489 62.830 62.300 0.069 0.000 1.083 43 V CB -0.122 31.760 31.823 0.098 0.000 0.911 43 V HN 1.116 nan 8.190 nan 0.000 0.433 44 G N 0.203 108.971 108.800 -0.053 0.000 2.732 44 G HA2 0.642 4.602 3.960 -0.000 0.000 0.296 44 G HA3 0.642 4.602 3.960 -0.000 0.000 0.296 44 G C -2.263 172.602 174.900 -0.059 0.000 1.448 44 G CA -0.609 44.439 45.100 -0.087 0.000 0.911 44 G HN 0.386 nan 8.290 nan 0.000 0.528 45 L N 1.064 122.264 121.223 -0.038 0.000 2.614 45 L HA 0.804 5.144 4.340 -0.000 0.000 0.264 45 L C -0.207 176.635 176.870 -0.047 0.000 0.940 45 L CA -0.302 54.503 54.840 -0.059 0.000 0.903 45 L CB 1.661 43.707 42.059 -0.021 0.000 1.306 45 L HN 1.164 nan 8.230 nan 0.000 0.410 46 A N 3.211 125.921 122.820 -0.183 0.000 2.320 46 A HA 0.816 5.136 4.320 -0.000 0.000 0.334 46 A C 1.125 178.507 177.584 -0.336 0.000 1.147 46 A CA 0.012 51.943 52.037 -0.177 0.000 0.820 46 A CB 1.333 20.208 19.000 -0.208 0.000 1.218 46 A HN 1.274 nan 8.150 nan 0.000 0.482 47 A N 1.619 124.124 122.820 -0.525 0.000 1.903 47 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 47 A C -0.399 176.893 177.584 -0.486 0.000 1.191 47 A CA 2.402 54.003 52.037 -0.726 0.000 0.638 47 A CB -1.771 16.344 19.000 -1.475 0.000 0.823 47 A HN 0.601 nan 8.150 nan 0.000 0.451 48 P HA -0.165 nan 4.420 nan 0.000 0.218 48 P C 1.259 178.382 177.300 -0.294 0.000 1.148 48 P CA 1.354 64.275 63.100 -0.298 0.000 0.822 48 P CB -0.147 31.419 31.700 -0.223 0.000 0.784 49 Q N -0.645 118.938 119.800 -0.360 0.000 2.364 49 Q HA -0.064 4.276 4.340 -0.000 0.000 0.209 49 Q C 1.281 177.120 176.000 -0.269 0.000 0.977 49 Q CA 1.147 56.757 55.803 -0.321 0.000 0.885 49 Q CB -0.274 28.238 28.738 -0.376 0.000 0.941 49 Q HN 0.276 nan 8.270 nan 0.000 0.464 50 V N -5.009 114.714 119.914 -0.318 0.000 3.176 50 V HA 0.534 4.654 4.120 -0.000 0.000 0.332 50 V C 0.801 176.699 176.094 -0.327 0.000 1.414 50 V CA 0.263 62.353 62.300 -0.350 0.000 1.133 50 V CB 0.112 31.548 31.823 -0.646 0.000 1.088 50 V HN 0.259 nan 8.190 nan 0.000 0.473 51 G N 1.291 109.937 108.800 -0.257 0.000 2.136 51 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 51 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 51 G C -0.150 174.633 174.900 -0.196 0.000 0.989 51 G CA 0.388 45.371 45.100 -0.195 0.000 0.682 51 G HN 0.666 nan 8.290 nan 0.000 0.522 52 I N 2.179 122.595 120.570 -0.258 0.000 2.359 52 I HA 0.328 4.498 4.170 -0.000 0.000 0.284 52 I C 0.748 176.714 176.117 -0.253 0.000 1.018 52 I CA -0.419 60.749 61.300 -0.220 0.000 1.173 52 I CB 1.769 39.644 38.000 -0.208 0.000 1.326 52 I HN 0.201 nan 8.210 nan 0.000 0.462 53 S N 5.322 120.919 115.700 -0.172 0.000 4.087 53 S HA 0.360 4.830 4.470 -0.000 0.000 0.213 53 S C -0.090 174.425 174.600 -0.141 0.000 1.415 53 S CA -0.678 57.424 58.200 -0.165 0.000 0.893 53 S CB -0.355 62.777 63.200 -0.113 0.000 1.529 53 S HN 0.618 nan 8.310 nan 0.000 0.457 54 Q N 0.988 120.658 119.800 -0.216 0.000 2.413 54 Q HA 0.408 4.748 4.340 -0.000 0.000 0.276 54 Q C -0.557 175.311 176.000 -0.221 0.000 1.099 54 Q CA -0.927 54.807 55.803 -0.116 0.000 0.814 54 Q CB 2.005 30.804 28.738 0.102 0.000 1.379 54 Q HN 0.496 nan 8.270 nan 0.000 0.436 55 R N 2.050 122.534 120.500 -0.028 0.000 3.268 55 R HA 0.246 4.586 4.340 -0.000 0.000 0.217 55 R C -0.948 175.415 176.300 0.105 0.000 1.568 55 R CA 0.117 56.213 56.100 -0.007 0.000 1.322 55 R CB -0.758 29.573 30.300 0.052 0.000 1.280 55 R HN 0.343 nan 8.270 nan 0.000 0.667 56 F N -0.348 119.573 119.950 -0.047 0.000 2.693 56 F HA 0.698 5.225 4.527 -0.000 0.000 0.309 56 F C -1.281 174.509 175.800 -0.017 0.000 1.129 56 F CA -1.966 55.956 58.000 -0.129 0.000 0.948 56 F CB 1.166 40.085 39.000 -0.135 0.000 1.315 56 F HN 0.053 nan 8.300 nan 0.000 0.447 57 F N 0.477 120.484 119.950 0.095 0.000 2.741 57 F HA 0.845 5.371 4.527 -0.000 0.000 0.313 57 F C -1.619 174.184 175.800 0.006 0.000 1.153 57 F CA -1.336 56.653 58.000 -0.017 0.000 0.931 57 F CB 0.974 39.895 39.000 -0.131 0.000 1.335 57 F HN 0.739 nan 8.300 nan 0.000 0.460 58 V N 0.612 120.719 119.914 0.323 0.000 3.046 58 V HA 0.939 5.059 4.120 -0.000 0.000 0.316 58 V C -0.626 175.593 176.094 0.209 0.000 1.104 58 V CA -0.831 61.573 62.300 0.173 0.000 1.006 58 V CB 1.858 33.719 31.823 0.063 0.000 1.058 58 V HN 1.429 nan 8.190 nan 0.000 0.440 59 M N 0.875 120.549 119.600 0.122 0.000 2.643 59 M HA 0.719 5.199 4.480 -0.000 0.000 0.276 59 M C -2.420 173.923 176.300 0.071 0.000 1.200 59 M CA -0.400 54.949 55.300 0.081 0.000 0.863 59 M CB 2.507 35.175 32.600 0.113 0.000 1.711 59 M HN 0.715 nan 8.290 nan 0.000 0.492 60 D N 2.233 122.681 120.400 0.079 0.000 2.479 60 D HA 0.418 5.058 4.640 -0.000 0.000 0.246 60 D C -0.453 175.937 176.300 0.151 0.000 1.336 60 D CA -0.330 53.757 54.000 0.144 0.000 0.967 60 D CB 2.231 43.180 40.800 0.249 0.000 1.275 60 D HN 0.665 nan 8.370 nan 0.000 0.577 61 V N 1.975 121.974 119.914 0.142 0.000 3.110 61 V HA 0.641 4.761 4.120 -0.000 0.000 0.368 61 V C 1.291 177.524 176.094 0.231 0.000 1.332 61 V CA 0.365 62.782 62.300 0.196 0.000 1.287 61 V CB 0.044 31.940 31.823 0.122 0.000 1.277 61 V HN 0.749 nan 8.190 nan 0.000 0.502 62 G N 1.338 110.250 108.800 0.187 0.000 2.218 62 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 62 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 62 G C 0.466 175.434 174.900 0.114 0.000 0.994 62 G CA 0.260 45.445 45.100 0.141 0.000 0.637 62 G HN 0.515 nan 8.290 nan 0.000 0.505 63 N N 1.341 120.114 118.700 0.122 0.000 2.205 63 N HA 0.451 5.191 4.740 -0.000 0.000 0.201 63 N C 0.990 176.566 175.510 0.111 0.000 1.128 63 N CA 1.292 54.403 53.050 0.103 0.000 0.867 63 N CB 1.273 39.820 38.487 0.099 0.000 0.996 63 N HN 1.654 nan 8.380 nan 0.000 0.503 64 G N 1.955 110.840 108.800 0.141 0.000 2.515 64 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.686 64 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.686 64 G C -3.211 171.796 174.900 0.179 0.000 1.274 64 G CA -1.113 44.088 45.100 0.168 0.000 0.874 64 G HN -0.084 nan 8.290 nan 0.000 0.631 65 P HA 0.415 nan 4.420 nan 0.000 0.271 65 P C -0.203 177.150 177.300 0.087 0.000 1.220 65 P CA 0.062 63.228 63.100 0.109 0.000 0.768 65 P CB 1.359 33.093 31.700 0.057 0.000 0.848 66 V N 3.501 123.459 119.914 0.074 0.000 2.448 66 V HA 0.555 4.675 4.120 -0.000 0.000 0.295 66 V C 0.468 176.566 176.094 0.007 0.000 1.025 66 V CA -0.888 61.453 62.300 0.069 0.000 0.859 66 V CB 1.567 33.447 31.823 0.095 0.000 0.988 66 V HN 0.705 nan 8.190 nan 0.000 0.431 67 A N 4.674 127.490 122.820 -0.006 0.000 2.274 67 A HA 0.787 5.107 4.320 -0.000 0.000 0.309 67 A C -0.616 176.853 177.584 -0.192 0.000 1.226 67 A CA -0.432 51.567 52.037 -0.063 0.000 0.853 67 A CB 0.983 19.974 19.000 -0.015 0.000 1.146 67 A HN 0.721 nan 8.150 nan 0.000 0.518 68 V N 4.871 124.527 119.914 -0.430 0.000 2.376 68 V HA 0.354 4.474 4.120 -0.000 0.000 0.287 68 V C -0.419 175.427 176.094 -0.413 0.000 1.015 68 V CA -0.047 61.816 62.300 -0.727 0.000 0.834 68 V CB 0.859 31.765 31.823 -1.528 0.000 1.001 68 V HN 0.762 nan 8.190 nan 0.000 0.428 69 I N 4.379 124.916 120.570 -0.054 0.000 2.441 69 I HA 0.484 4.654 4.170 -0.000 0.000 0.295 69 I C 0.281 176.501 176.117 0.172 0.000 0.994 69 I CA -0.647 60.704 61.300 0.085 0.000 1.144 69 I CB 1.570 39.646 38.000 0.126 0.000 1.314 69 I HN 0.594 nan 8.210 nan 0.000 0.445 70 N N 3.553 122.362 118.700 0.181 0.000 2.705 70 N HA -0.127 4.612 4.740 -0.000 0.000 0.255 70 N C -2.351 173.331 175.510 0.286 0.000 1.008 70 N CA 0.288 53.474 53.050 0.226 0.000 0.742 70 N CB -1.324 37.314 38.487 0.252 0.000 0.906 70 N HN 0.420 nan 8.380 nan 0.000 0.541 71 P HA 0.188 nan 4.420 nan 0.000 0.272 71 P C -0.246 177.350 177.300 0.493 0.000 1.240 71 P CA 0.430 63.794 63.100 0.439 0.000 0.791 71 P CB 1.062 33.025 31.700 0.439 0.000 0.978 72 E N 0.352 120.773 120.200 0.368 0.000 2.321 72 E HA 0.432 4.782 4.350 -0.000 0.000 0.278 72 E C -0.827 175.778 176.600 0.007 0.000 0.902 72 E CA -0.655 55.868 56.400 0.205 0.000 0.758 72 E CB 1.872 31.681 29.700 0.182 0.000 1.213 72 E HN 0.364 nan 8.360 nan 0.000 0.426 73 I N 4.690 125.130 120.570 -0.216 0.000 2.306 73 I HA 0.121 4.291 4.170 -0.000 0.000 0.288 73 I C 1.043 177.096 176.117 -0.106 0.000 1.036 73 I CA -0.063 61.096 61.300 -0.235 0.000 1.221 73 I CB 0.624 38.393 38.000 -0.385 0.000 1.385 73 I HN 0.522 nan 8.210 nan 0.000 0.472 74 L N 5.291 126.470 121.223 -0.073 0.000 2.179 74 L HA 0.100 4.440 4.340 -0.000 0.000 0.208 74 L C 0.505 177.350 176.870 -0.041 0.000 1.096 74 L CA 0.995 55.811 54.840 -0.039 0.000 0.779 74 L CB -0.209 41.831 42.059 -0.032 0.000 0.922 74 L HN 0.595 nan 8.230 nan 0.000 0.443 75 E N -0.021 120.143 120.200 -0.060 0.000 2.390 75 E HA 0.557 4.907 4.350 -0.000 0.000 0.277 75 E C -1.139 175.428 176.600 -0.054 0.000 0.939 75 E CA -0.537 55.835 56.400 -0.046 0.000 0.769 75 E CB 2.983 32.660 29.700 -0.040 0.000 1.251 75 E HN -0.038 nan 8.360 nan 0.000 0.450 76 I N 1.162 121.711 120.570 -0.036 0.000 2.499 76 I HA 0.176 4.346 4.170 -0.000 0.000 0.288 76 I C -0.339 175.766 176.117 -0.019 0.000 1.048 76 I CA -0.858 60.424 61.300 -0.030 0.000 1.062 76 I CB 1.984 39.972 38.000 -0.019 0.000 1.238 76 I HN 0.408 nan 8.210 nan 0.000 0.426 77 D N 8.254 128.643 120.400 -0.018 0.000 2.414 77 D HA 0.094 4.734 4.640 -0.000 0.000 0.242 77 D C -1.520 174.777 176.300 -0.005 0.000 1.129 77 D CA -1.252 52.741 54.000 -0.011 0.000 0.885 77 D CB 1.861 42.656 40.800 -0.009 0.000 1.198 77 D HN 0.298 nan 8.370 nan 0.000 0.437 78 P HA -0.044 nan 4.420 nan 0.000 0.229 78 P C 0.289 177.590 177.300 0.002 0.000 1.160 78 P CA 0.441 63.541 63.100 -0.000 0.000 0.777 78 P CB 0.393 32.092 31.700 -0.001 0.000 0.814 79 E N 1.260 121.461 120.200 0.002 0.000 2.344 79 E HA 0.213 4.563 4.350 -0.000 0.000 0.270 79 E C -0.103 176.501 176.600 0.007 0.000 1.021 79 E CA -0.161 56.241 56.400 0.004 0.000 0.887 79 E CB 0.520 30.222 29.700 0.004 0.000 0.997 79 E HN 0.089 nan 8.360 nan 0.000 0.429 80 T N 1.024 115.583 114.554 0.008 0.000 2.858 80 T HA 0.586 4.936 4.350 -0.000 0.000 0.285 80 T C -0.602 174.107 174.700 0.015 0.000 1.052 80 T CA -0.967 61.140 62.100 0.012 0.000 1.009 80 T CB 1.749 70.623 68.868 0.010 0.000 1.241 80 T HN 0.537 nan 8.240 nan 0.000 0.542 81 E N -0.146 120.066 120.200 0.019 0.000 2.363 81 E HA 0.551 4.901 4.350 -0.000 0.000 0.281 81 E C -1.922 174.693 176.600 0.024 0.000 0.953 81 E CA -0.866 55.547 56.400 0.022 0.000 0.778 81 E CB 2.518 32.235 29.700 0.029 0.000 1.220 81 E HN 0.571 nan 8.360 nan 0.000 0.431 82 V N 2.054 121.980 119.914 0.021 0.000 2.483 82 V HA 0.901 5.021 4.120 -0.000 0.000 0.295 82 V C -0.169 175.942 176.094 0.027 0.000 1.035 82 V CA -0.046 62.266 62.300 0.020 0.000 0.896 82 V CB 1.093 32.922 31.823 0.011 0.000 0.986 82 V HN 0.779 nan 8.190 nan 0.000 0.447 83 A N 3.415 126.257 122.820 0.036 0.000 2.609 83 A HA 0.709 5.029 4.320 -0.000 0.000 0.291 83 A C -0.820 176.797 177.584 0.055 0.000 1.096 83 A CA -0.677 51.388 52.037 0.046 0.000 0.684 83 A CB 1.457 20.497 19.000 0.067 0.000 1.282 83 A HN 0.772 nan 8.150 nan 0.000 0.412 84 E N 0.643 120.880 120.200 0.062 0.000 2.289 84 E HA 0.432 4.782 4.350 -0.000 0.000 0.278 84 E C -0.742 175.942 176.600 0.139 0.000 1.032 84 E CA 0.030 56.484 56.400 0.090 0.000 0.854 84 E CB 0.612 30.356 29.700 0.073 0.000 1.046 84 E HN 0.507 nan 8.360 nan 0.000 0.409 85 E N 2.183 122.471 120.200 0.147 0.000 2.272 85 E HA 0.464 4.814 4.350 -0.000 0.000 0.269 85 E C -0.675 175.991 176.600 0.110 0.000 0.877 85 E CA -0.884 55.605 56.400 0.149 0.000 0.755 85 E CB 2.058 31.831 29.700 0.122 0.000 1.192 85 E HN 0.638 nan 8.360 nan 0.000 0.422 89 S N 0.182 115.926 115.700 0.072 0.000 2.562 89 S HA 0.222 4.692 4.470 -0.000 0.000 0.221 89 S C 0.216 174.713 174.600 -0.173 0.000 0.975 89 S CA 0.555 58.729 58.200 -0.044 0.000 0.918 89 S CB -0.040 63.136 63.200 -0.040 0.000 0.772 89 S HN 0.213 nan 8.310 nan 0.000 0.531 90 F N 2.598 122.519 119.950 -0.049 0.000 2.449 90 F HA 0.336 4.863 4.527 -0.000 0.000 0.329 90 F C -2.488 173.247 175.800 -0.108 0.000 1.245 90 F CA -2.815 55.138 58.000 -0.078 0.000 1.193 90 F CB 0.505 39.401 39.000 -0.173 0.000 1.425 90 F HN -0.095 nan 8.300 nan 0.000 0.544 91 P HA -0.063 nan 4.420 nan 0.000 0.261 91 P C 0.225 177.557 177.300 0.053 0.000 1.183 91 P CA 0.708 63.836 63.100 0.047 0.000 0.761 91 P CB 0.775 32.508 31.700 0.056 0.000 0.785 92 E N 0.466 120.693 120.200 0.046 0.000 2.791 92 E HA -0.191 4.158 4.350 -0.000 0.000 0.271 92 E C -0.539 176.125 176.600 0.106 0.000 1.044 92 E CA 0.328 56.823 56.400 0.158 0.000 0.814 92 E CB -1.150 28.654 29.700 0.173 0.000 1.400 92 E HN 0.503 nan 8.360 nan 0.000 0.423 93 I N 0.902 121.363 120.570 -0.181 0.000 2.436 93 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 93 I C -0.446 175.361 176.117 -0.516 0.000 1.010 93 I CA -0.670 60.546 61.300 -0.141 0.000 1.098 93 I CB 0.918 38.892 38.000 -0.044 0.000 1.266 93 I HN -0.115 nan 8.210 nan 0.000 0.434 94 F N 6.013 125.947 119.950 -0.025 0.000 2.556 94 F HA 0.695 5.222 4.527 0.000 0.000 0.314 94 F C -0.127 175.635 175.800 -0.063 0.000 1.106 94 F CA -0.887 57.088 58.000 -0.041 0.000 0.911 94 F CB 2.052 41.045 39.000 -0.011 0.000 1.190 94 F HN 0.123 nan 8.300 nan 0.000 0.448 95 V N -1.348 118.601 119.914 0.057 0.000 3.130 95 V HA 0.659 4.779 4.120 -0.000 0.000 0.310 95 V C -0.945 175.159 176.094 0.016 0.000 1.158 95 V CA -1.059 61.243 62.300 0.002 0.000 1.029 95 V CB 2.057 33.823 31.823 -0.096 0.000 1.057 95 V HN 0.735 nan 8.190 nan 0.000 0.436 96 E N 1.592 121.794 120.200 0.004 0.000 2.227 96 E HA 0.698 5.048 4.350 -0.000 0.000 0.282 96 E C -1.103 175.490 176.600 -0.012 0.000 1.015 96 E CA -0.356 56.049 56.400 0.008 0.000 0.823 96 E CB 1.838 31.543 29.700 0.008 0.000 1.081 96 E HN 0.621 nan 8.360 nan 0.000 0.396 97 I N 2.139 122.707 120.570 -0.002 0.000 2.582 97 I HA 0.186 4.356 4.170 -0.000 0.000 0.292 97 I C -0.296 175.822 176.117 0.002 0.000 1.066 97 I CA -0.734 60.557 61.300 -0.015 0.000 1.053 97 I CB 2.209 40.190 38.000 -0.031 0.000 1.241 97 I HN 0.481 nan 8.210 nan 0.000 0.421 98 E N 6.377 126.574 120.200 -0.004 0.000 2.259 98 E HA 0.401 4.751 4.350 -0.000 0.000 0.281 98 E C -1.053 175.552 176.600 0.009 0.000 1.027 98 E CA -0.584 55.819 56.400 0.005 0.000 0.838 98 E CB 0.872 30.572 29.700 0.001 0.000 1.066 98 E HN 0.386 nan 8.360 nan 0.000 0.401 99 R N 2.267 122.779 120.500 0.020 0.000 2.771 99 R HA 0.244 4.584 4.340 -0.000 0.000 0.274 99 R C -0.674 175.641 176.300 0.025 0.000 0.987 99 R CA -0.855 55.261 56.100 0.026 0.000 0.908 99 R CB 1.780 32.104 30.300 0.040 0.000 1.213 99 R HN 0.597 nan 8.270 nan 0.000 0.468 100 S N 0.574 116.286 115.700 0.021 0.000 2.568 100 S HA 0.034 4.504 4.470 -0.000 0.000 0.282 100 S C 0.990 175.600 174.600 0.018 0.000 1.338 100 S CA 0.091 58.300 58.200 0.014 0.000 1.045 100 S CB 0.589 63.792 63.200 0.005 0.000 0.873 100 S HN 0.499 nan 8.310 nan 0.000 0.516 101 K N 2.060 122.469 120.400 0.015 0.000 2.228 101 K HA 0.117 4.437 4.320 -0.000 0.000 0.202 101 K C 0.424 177.031 176.600 0.012 0.000 1.051 101 K CA 0.825 57.124 56.287 0.019 0.000 0.960 101 K CB 0.133 32.644 32.500 0.017 0.000 0.743 101 K HN 0.522 nan 8.250 nan 0.000 0.458 102 R N 0.389 120.887 120.500 -0.003 0.000 2.626 102 R HA 0.455 4.795 4.340 -0.000 0.000 0.274 102 R C -1.027 175.250 176.300 -0.039 0.000 1.031 102 R CA -0.554 55.535 56.100 -0.018 0.000 0.898 102 R CB 1.986 32.277 30.300 -0.015 0.000 1.222 102 R HN 0.029 nan 8.270 nan 0.000 0.455 103 I N -1.717 118.811 120.570 -0.070 0.000 2.994 103 I HA 0.644 4.814 4.170 -0.000 0.000 0.306 103 I C -1.442 174.594 176.117 -0.136 0.000 1.195 103 I CA -1.199 60.037 61.300 -0.107 0.000 1.001 103 I CB 2.467 40.377 38.000 -0.150 0.000 1.244 103 I HN 0.287 nan 8.210 nan 0.000 0.437 104 K N 4.022 124.343 120.400 -0.131 0.000 2.274 104 K HA 0.710 5.029 4.320 -0.000 0.000 0.262 104 K C -1.077 175.425 176.600 -0.163 0.000 0.961 104 K CA -0.517 55.697 56.287 -0.122 0.000 0.833 104 K CB 1.569 34.023 32.500 -0.076 0.000 1.102 104 K HN 0.708 nan 8.250 nan 0.000 0.436 105 V N 0.231 120.034 119.914 -0.186 0.000 3.113 105 V HA 0.746 4.866 4.120 -0.000 0.000 0.316 105 V C -1.094 175.002 176.094 0.003 0.000 1.125 105 V CA -0.894 61.308 62.300 -0.164 0.000 1.026 105 V CB 1.829 33.360 31.823 -0.485 0.000 1.080 105 V HN 0.810 nan 8.190 nan 0.000 0.444 106 K N 1.538 122.021 120.400 0.139 0.000 2.513 106 K HA 0.676 4.996 4.320 -0.000 0.000 0.251 106 K C -1.924 174.876 176.600 0.334 0.000 0.939 106 K CA -0.603 55.763 56.287 0.131 0.000 0.793 106 K CB 2.289 34.845 32.500 0.093 0.000 1.241 106 K HN 1.061 nan 8.250 nan 0.000 0.431 107 Y N -0.705 119.698 120.300 0.171 0.000 2.764 107 Y HA 0.400 4.950 4.550 -0.000 0.000 0.331 107 Y C -1.433 174.520 175.900 0.089 0.000 1.280 107 Y CA -1.201 56.995 58.100 0.160 0.000 1.065 107 Y CB 1.026 39.575 38.460 0.150 0.000 1.319 107 Y HN 0.479 nan 8.280 nan 0.000 0.453 108 Q N 1.177 121.120 119.800 0.239 0.000 2.297 108 Q HA 0.425 4.765 4.340 -0.000 0.000 0.269 108 Q C -1.040 175.050 176.000 0.149 0.000 1.051 108 Q CA -1.280 54.508 55.803 -0.024 0.000 0.869 108 Q CB 1.955 30.573 28.738 -0.201 0.000 1.346 108 Q HN 0.790 nan 8.270 nan 0.000 0.457 109 N N -1.651 117.063 118.700 0.023 0.000 2.538 109 N HA 0.126 4.866 4.740 -0.000 0.000 0.292 109 N C 0.592 176.166 175.510 0.106 0.000 1.262 109 N CA -0.317 52.784 53.050 0.086 0.000 0.976 109 N CB -0.063 38.448 38.487 0.040 0.000 1.161 109 N HN 0.582 nan 8.380 nan 0.000 0.598 110 T N -3.467 111.140 114.554 0.090 0.000 3.098 110 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 110 T C 1.097 175.914 174.700 0.196 0.000 1.145 110 T CA 0.818 62.992 62.100 0.123 0.000 1.092 110 T CB -0.315 68.570 68.868 0.028 0.000 0.908 110 T HN 0.485 nan 8.240 nan 0.000 0.526 111 R N 0.176 120.717 120.500 0.069 0.000 2.334 111 R HA 0.376 4.716 4.340 -0.000 0.000 0.216 111 R C 1.792 177.939 176.300 -0.254 0.000 0.905 111 R CA 0.357 56.449 56.100 -0.013 0.000 1.064 111 R CB 0.253 30.526 30.300 -0.045 0.000 1.046 111 R HN 0.535 nan 8.270 nan 0.000 0.508 112 G N 1.350 109.836 108.800 -0.524 0.000 2.176 112 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.253 112 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.253 112 G C -0.224 174.141 174.900 -0.891 0.000 0.979 112 G CA -0.114 44.173 45.100 -1.355 0.000 0.641 112 G HN 0.396 nan 8.290 nan 0.000 0.530 113 E N -0.057 119.839 120.200 -0.507 0.000 2.331 113 E HA 0.492 4.842 4.350 -0.000 0.000 0.272 113 E C -0.289 176.064 176.600 -0.411 0.000 1.036 113 E CA -0.585 55.593 56.400 -0.371 0.000 0.864 113 E CB 0.585 30.189 29.700 -0.160 0.000 1.035 113 E HN 0.413 nan 8.360 nan 0.000 0.408 114 Y N 0.661 120.883 120.300 -0.130 0.000 2.304 114 Y HA 0.353 4.903 4.550 -0.000 0.000 0.327 114 Y C 0.293 176.080 175.900 -0.189 0.000 1.209 114 Y CA -0.631 57.387 58.100 -0.136 0.000 1.299 114 Y CB 0.802 39.200 38.460 -0.104 0.000 1.249 114 Y HN 0.157 nan 8.280 nan 0.000 0.519 115 V N 1.855 121.667 119.914 -0.170 0.000 2.841 115 V HA 0.444 4.564 4.120 -0.000 0.000 0.310 115 V C -0.855 175.028 176.094 -0.353 0.000 1.090 115 V CA -1.149 60.947 62.300 -0.341 0.000 0.930 115 V CB 2.139 33.549 31.823 -0.689 0.000 1.014 115 V HN 0.770 nan 8.190 nan 0.000 0.425 116 E N 2.253 122.320 120.200 -0.222 0.000 2.292 116 E HA 0.711 5.061 4.350 -0.000 0.000 0.272 116 E C -1.447 175.090 176.600 -0.104 0.000 0.881 116 E CA -0.509 55.807 56.400 -0.140 0.000 0.754 116 E CB 2.448 32.100 29.700 -0.079 0.000 1.201 116 E HN 0.930 nan 8.360 nan 0.000 0.425 117 E N 1.856 122.014 120.200 -0.070 0.000 2.416 117 E HA 0.373 4.723 4.350 -0.000 0.000 0.280 117 E C -1.300 175.266 176.600 -0.057 0.000 1.055 117 E CA -1.031 55.344 56.400 -0.041 0.000 0.825 117 E CB 1.323 31.023 29.700 0.001 0.000 1.312 117 E HN 0.165 nan 8.360 nan 0.000 0.452 118 E N 1.193 121.366 120.200 -0.045 0.000 2.197 118 E HA 0.511 4.861 4.350 -0.000 0.000 0.281 118 E C -1.418 175.153 176.600 -0.048 0.000 0.995 118 E CA -0.437 55.929 56.400 -0.056 0.000 0.808 118 E CB 1.109 30.788 29.700 -0.036 0.000 1.093 118 E HN 0.491 nan 8.360 nan 0.000 0.394 119 L N 3.612 124.790 121.223 -0.076 0.000 2.354 119 L HA 0.624 4.963 4.340 -0.000 0.000 0.264 119 L C -0.157 176.696 176.870 -0.028 0.000 1.008 119 L CA -0.838 53.973 54.840 -0.048 0.000 0.819 119 L CB 1.929 43.935 42.059 -0.089 0.000 1.339 119 L HN 0.642 nan 8.230 nan 0.000 0.420 120 E N 0.182 120.387 120.200 0.009 0.000 2.456 120 E HA 0.688 5.038 4.350 -0.000 0.000 0.276 120 E C 0.042 176.675 176.600 0.055 0.000 0.981 120 E CA -0.631 55.782 56.400 0.022 0.000 0.814 120 E CB 1.654 31.366 29.700 0.019 0.000 1.382 120 E HN 0.664 nan 8.360 nan 0.000 0.459 121 G N 0.540 109.378 108.800 0.063 0.000 2.614 121 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.303 121 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.303 121 G C 0.472 175.465 174.900 0.154 0.000 1.270 121 G CA 0.958 46.119 45.100 0.101 0.000 0.988 121 G HN 0.689 nan 8.290 nan 0.000 0.551 122 Y N 1.824 122.145 120.300 0.036 0.000 2.114 122 Y HA -0.014 4.536 4.550 -0.000 0.000 0.282 122 Y C 3.268 179.205 175.900 0.061 0.000 1.165 122 Y CA 3.029 61.154 58.100 0.042 0.000 1.148 122 Y CB -1.092 37.391 38.460 0.038 0.000 0.972 122 Y HN 0.832 nan 8.280 nan 0.000 0.504 123 A N 0.251 123.116 122.820 0.076 0.000 1.892 123 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 123 A C 2.497 180.097 177.584 0.027 0.000 1.188 123 A CA 2.564 54.609 52.037 0.013 0.000 0.631 123 A CB -1.580 17.465 19.000 0.077 0.000 0.822 123 A HN 0.602 nan 8.150 nan 0.000 0.447 124 A N -0.626 122.218 122.820 0.039 0.000 1.933 124 A HA -0.153 4.166 4.320 -0.000 0.000 0.218 124 A C 2.245 179.869 177.584 0.067 0.000 1.175 124 A CA 1.785 53.846 52.037 0.039 0.000 0.628 124 A CB -0.475 18.534 19.000 0.015 0.000 0.814 124 A HN 0.606 nan 8.150 nan 0.000 0.444 125 R N -0.386 120.131 120.500 0.028 0.000 2.066 125 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 125 R C 1.887 178.170 176.300 -0.029 0.000 1.131 125 R CA 1.791 57.903 56.100 0.021 0.000 0.955 125 R CB -0.433 29.896 30.300 0.048 0.000 0.851 125 R HN 0.261 nan 8.270 nan 0.000 0.432 126 V N 0.918 120.722 119.914 -0.183 0.000 2.343 126 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 126 V C 2.048 178.074 176.094 -0.114 0.000 1.051 126 V CA 1.926 64.078 62.300 -0.247 0.000 1.036 126 V CB -0.663 30.910 31.823 -0.417 0.000 0.654 126 V HN 0.329 nan 8.190 nan 0.000 0.451 127 F N 0.737 120.617 119.950 -0.117 0.000 2.095 127 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 127 F C 2.611 178.392 175.800 -0.031 0.000 1.104 127 F CA 2.090 60.073 58.000 -0.028 0.000 1.232 127 F CB -0.108 38.941 39.000 0.083 0.000 0.987 127 F HN 0.138 nan 8.300 nan 0.000 0.475 128 Q N -1.257 118.714 119.800 0.285 0.000 2.084 128 Q HA -0.284 4.056 4.340 -0.000 0.000 0.202 128 Q C 2.077 178.134 176.000 0.095 0.000 0.978 128 Q CA 1.928 57.867 55.803 0.227 0.000 0.844 128 Q CB -0.524 28.305 28.738 0.152 0.000 0.898 128 Q HN 0.665 nan 8.270 nan 0.000 0.426 129 H N 0.437 119.440 119.070 -0.112 0.000 2.321 129 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 129 H C 1.772 176.905 175.328 -0.325 0.000 1.087 129 H CA 1.438 57.360 56.048 -0.211 0.000 1.319 129 H CB 0.414 30.062 29.762 -0.189 0.000 1.379 129 H HN 0.111 nan 8.280 nan 0.000 0.501 130 E N 0.139 120.210 120.200 -0.215 0.000 2.107 130 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 130 E C 2.061 178.321 176.600 -0.568 0.000 0.982 130 E CA 0.576 56.632 56.400 -0.572 0.000 0.809 130 E CB -0.558 28.117 29.700 -1.708 0.000 0.756 130 E HN 0.489 nan 8.360 nan 0.000 0.459 131 F N 2.732 122.324 119.950 -0.597 0.000 2.095 131 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 131 F C 1.699 177.448 175.800 -0.086 0.000 1.104 131 F CA 1.561 59.473 58.000 -0.147 0.000 1.232 131 F CB -0.087 38.926 39.000 0.021 0.000 0.987 131 F HN -0.101 nan 8.300 nan 0.000 0.475 132 D N -0.615 119.710 120.400 -0.124 0.000 2.133 132 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 132 D C 2.277 178.405 176.300 -0.286 0.000 0.997 132 D CA 1.555 55.414 54.000 -0.234 0.000 0.840 132 D CB -0.611 40.020 40.800 -0.281 0.000 0.947 132 D HN 0.407 nan 8.370 nan 0.000 0.452 133 H N 0.177 119.096 119.070 -0.252 0.000 2.390 133 H HA -0.071 4.484 4.556 -0.000 0.000 0.298 133 H C 2.275 177.469 175.328 -0.224 0.000 1.106 133 H CA 0.716 56.637 56.048 -0.212 0.000 1.297 133 H CB -0.284 29.363 29.762 -0.192 0.000 1.375 133 H HN 0.241 nan 8.280 nan 0.000 0.509 134 L N 0.410 121.538 121.223 -0.159 0.000 2.275 134 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 134 L C 0.970 177.698 176.870 -0.236 0.000 1.119 134 L CA 0.789 55.498 54.840 -0.219 0.000 0.790 134 L CB -0.241 41.649 42.059 -0.281 0.000 0.919 134 L HN 0.193 nan 8.230 nan 0.000 0.443 135 N N 0.149 118.688 118.700 -0.268 0.000 2.214 135 N HA 0.122 4.862 4.740 -0.000 0.000 0.214 135 N C 1.216 176.657 175.510 -0.115 0.000 1.132 135 N CA 0.798 53.733 53.050 -0.191 0.000 0.856 135 N CB 1.063 39.426 38.487 -0.207 0.000 1.020 135 N HN 0.308 nan 8.380 nan 0.000 0.509 136 G N 0.272 109.015 108.800 -0.095 0.000 2.160 136 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.251 136 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.251 136 G C -0.139 174.733 174.900 -0.047 0.000 1.008 136 G CA 0.261 45.334 45.100 -0.046 0.000 0.724 136 G HN 0.195 nan 8.290 nan 0.000 0.514 137 V N 0.926 120.777 119.914 -0.106 0.000 2.427 137 V HA 0.752 4.872 4.120 -0.000 0.000 0.286 137 V C 0.709 176.659 176.094 -0.240 0.000 1.034 137 V CA -0.551 61.666 62.300 -0.137 0.000 0.893 137 V CB 1.654 33.390 31.823 -0.144 0.000 0.982 137 V HN 0.328 nan 8.190 nan 0.000 0.452 138 L N 4.218 125.312 121.223 -0.215 0.000 2.279 138 L HA 0.560 4.900 4.340 -0.000 0.000 0.262 138 L C 1.464 178.079 176.870 -0.425 0.000 1.019 138 L CA -0.868 53.785 54.840 -0.313 0.000 0.823 138 L CB 1.902 43.951 42.059 -0.017 0.000 1.358 138 L HN 0.660 nan 8.230 nan 0.000 0.432 139 I N -0.693 119.513 120.570 -0.608 0.000 2.248 139 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 139 I C 2.094 177.939 176.117 -0.454 0.000 1.107 139 I CA 1.842 62.815 61.300 -0.544 0.000 1.373 139 I CB -0.479 37.175 38.000 -0.577 0.000 1.055 139 I HN 0.694 nan 8.210 nan 0.000 0.418 140 I N -0.057 120.178 120.570 -0.558 0.000 2.700 140 I HA -0.157 4.013 4.170 -0.000 0.000 0.261 140 I C 1.163 177.152 176.117 -0.214 0.000 1.219 140 I CA 1.273 62.347 61.300 -0.377 0.000 1.463 140 I CB -0.841 36.924 38.000 -0.392 0.000 1.092 140 I HN 0.117 nan 8.210 nan 0.000 0.452 141 D N 1.652 121.935 120.400 -0.195 0.000 2.355 141 D HA 0.015 4.655 4.640 -0.000 0.000 0.218 141 D C 1.396 177.630 176.300 -0.110 0.000 1.004 141 D CA 0.520 54.449 54.000 -0.117 0.000 0.880 141 D CB 0.015 40.757 40.800 -0.098 0.000 0.911 141 D HN 0.506 nan 8.370 nan 0.000 0.528 142 R N 0.393 120.807 120.500 -0.143 0.000 2.629 142 R HA 0.279 4.618 4.340 -0.000 0.000 0.386 142 R C 0.346 176.589 176.300 -0.095 0.000 1.071 142 R CA -0.369 55.665 56.100 -0.110 0.000 1.104 142 R CB 0.777 31.005 30.300 -0.121 0.000 1.370 142 R HN 0.139 nan 8.270 nan 0.000 0.574 143 I N 1.939 122.449 120.570 -0.099 0.000 2.752 143 I HA -0.116 4.054 4.170 -0.000 0.000 0.289 143 I C 1.071 177.160 176.117 -0.048 0.000 1.197 143 I CA 0.611 61.865 61.300 -0.077 0.000 1.432 143 I CB 0.400 38.357 38.000 -0.073 0.000 1.359 143 I HN -0.028 nan 8.210 nan 0.000 0.571 144 S N 7.966 123.645 115.700 -0.036 0.000 2.523 144 S HA 0.398 4.867 4.470 -0.000 0.000 0.275 144 S C -1.362 173.228 174.600 -0.017 0.000 1.281 144 S CA -1.299 56.888 58.200 -0.022 0.000 1.050 144 S CB 0.479 63.671 63.200 -0.014 0.000 0.937 144 S HN 0.524 nan 8.310 nan 0.000 0.492 145 P HA 0.000 nan 4.420 nan 0.000 0.216 145 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 145 P CB 0.000 31.695 31.700 -0.009 0.000 0.726