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 2gc1_1_B DATA FIRST_RESID 0 DATA SEQUENCE MMYKEPFGVK VDFETGIIEG AKKSVRRLSD MEGYFVDERA WKELVEKEDP DATA SEQUENCE VVYEVYAVEQ EEKEGDLNFA TTVLYPGKVG KEFFFTKGHF HAKLDRAEVY DATA SEQUENCE VALKGKGGML LQTPEGDAKW ISMEPGTVVY VPPYWAHRTV NIGDEPFIFL DATA SEQUENCE AIYPADAGHD YGTIAEKGFS KIVIEENGEV KVVDNPRW 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.009 176.300 -0.485 0.000 1.140 0 M CA 0.000 55.127 55.300 -0.289 0.000 0.988 0 M CB 0.000 32.431 32.600 -0.282 0.000 1.302 1 M N 2.536 121.909 119.600 -0.378 0.000 2.188 1 M HA 0.503 4.957 4.480 -0.042 0.000 0.357 1 M C -2.104 173.984 176.300 -0.352 0.000 1.204 1 M CA -0.334 54.783 55.300 -0.306 0.000 1.095 1 M CB 0.772 33.297 32.600 -0.125 0.000 1.604 1 M HN 0.840 nan 8.290 nan 0.000 0.464 2 Y N 3.554 123.866 120.300 0.019 0.000 2.342 2 Y HA 0.351 4.878 4.550 -0.039 0.000 0.334 2 Y C 0.076 175.995 175.900 0.031 0.000 1.067 2 Y CA -0.834 57.280 58.100 0.023 0.000 1.128 2 Y CB 1.236 39.708 38.460 0.020 0.000 1.200 2 Y HN 0.535 nan 8.280 nan 0.000 0.464 3 K N 1.509 122.032 120.400 0.206 0.000 2.295 3 K HA 0.086 4.380 4.320 -0.042 0.000 0.270 3 K C -0.411 176.281 176.600 0.153 0.000 1.011 3 K CA -0.515 55.862 56.287 0.149 0.000 0.953 3 K CB 0.588 33.167 32.500 0.132 0.000 0.956 3 K HN 0.534 nan 8.250 nan 0.000 0.477 4 E N 2.966 123.258 120.200 0.153 0.000 2.259 4 E HA 0.129 4.454 4.350 -0.042 0.000 0.281 4 E C -2.312 174.408 176.600 0.200 0.000 1.037 4 E CA -1.830 54.663 56.400 0.155 0.000 0.854 4 E CB 0.471 30.256 29.700 0.142 0.000 1.051 4 E HN 0.182 nan 8.360 nan 0.000 0.409 5 P HA 0.239 nan 4.420 nan 0.000 0.272 5 P C -1.173 176.231 177.300 0.173 0.000 1.223 5 P CA -0.083 63.053 63.100 0.059 0.000 0.784 5 P CB 0.247 31.946 31.700 -0.002 0.000 0.923 6 F N -1.781 118.192 119.950 0.038 0.000 2.678 6 F HA 0.745 5.259 4.527 -0.023 0.000 0.308 6 F C -0.591 175.235 175.800 0.043 0.000 1.118 6 F CA -1.095 56.930 58.000 0.041 0.000 0.959 6 F CB 1.044 40.076 39.000 0.054 0.000 1.305 6 F HN 0.410 nan 8.300 nan 0.000 0.443 7 G N 1.144 110.090 108.800 0.245 0.000 2.416 7 G HA2 0.629 4.563 3.960 -0.042 0.000 0.329 7 G HA3 0.629 4.563 3.960 -0.042 0.000 0.329 7 G C -2.091 172.981 174.900 0.287 0.000 1.173 7 G CA -1.188 44.003 45.100 0.152 0.000 0.929 7 G HN 1.057 nan 8.290 nan 0.000 0.475 8 V N 1.662 121.725 119.914 0.248 0.000 2.841 8 V HA 0.556 4.651 4.120 -0.042 0.000 0.310 8 V C -0.532 175.632 176.094 0.116 0.000 1.090 8 V CA -1.165 61.270 62.300 0.226 0.000 0.930 8 V CB 2.156 34.190 31.823 0.351 0.000 1.014 8 V HN 0.693 nan 8.190 nan 0.000 0.425 9 K N 3.666 124.102 120.400 0.061 0.000 2.322 9 K HA 0.472 4.767 4.320 -0.042 0.000 0.283 9 K C -1.059 175.546 176.600 0.008 0.000 1.042 9 K CA -0.163 56.121 56.287 -0.005 0.000 0.958 9 K CB 1.428 33.907 32.500 -0.035 0.000 0.984 9 K HN 0.524 nan 8.250 nan 0.000 0.473 10 V N 3.560 123.460 119.914 -0.023 0.000 2.409 10 V HA 0.038 4.133 4.120 -0.042 0.000 0.291 10 V C -0.180 175.864 176.094 -0.083 0.000 1.020 10 V CA -0.918 61.398 62.300 0.028 0.000 0.848 10 V CB 1.554 33.500 31.823 0.205 0.000 0.990 10 V HN 0.671 nan 8.190 nan 0.000 0.430 11 D N 4.093 124.464 120.400 -0.048 0.000 2.336 11 D HA 0.168 4.783 4.640 -0.042 0.000 0.249 11 D C 0.691 177.064 176.300 0.123 0.000 1.213 11 D CA -0.225 53.743 54.000 -0.053 0.000 0.870 11 D CB 0.811 41.578 40.800 -0.055 0.000 1.076 11 D HN 0.333 nan 8.370 nan 0.000 0.483 12 F N 1.936 121.867 119.950 -0.032 0.000 2.408 12 F HA -0.055 4.432 4.527 -0.065 0.000 0.300 12 F C 2.088 177.874 175.800 -0.024 0.000 1.090 12 F CA 0.467 58.452 58.000 -0.026 0.000 1.427 12 F CB -0.254 38.737 39.000 -0.014 0.000 1.070 12 F HN 0.441 nan 8.300 nan 0.000 0.549 13 E N -0.653 119.636 120.200 0.148 0.000 2.250 13 E HA -0.041 4.283 4.350 -0.042 0.000 0.192 13 E C 2.113 178.743 176.600 0.051 0.000 0.986 13 E CA 1.549 57.999 56.400 0.083 0.000 0.849 13 E CB -0.312 29.421 29.700 0.055 0.000 0.797 13 E HN 0.458 nan 8.360 nan 0.000 0.482 14 T N -4.520 110.054 114.554 0.033 0.000 2.959 14 T HA 0.324 4.648 4.350 -0.042 0.000 0.254 14 T C 1.555 176.244 174.700 -0.017 0.000 1.003 14 T CA 0.684 62.790 62.100 0.010 0.000 0.950 14 T CB 0.781 69.645 68.868 -0.006 0.000 1.090 14 T HN 0.160 nan 8.240 nan 0.000 0.503 15 G N 1.917 110.705 108.800 -0.020 0.000 2.184 15 G HA2 -0.228 3.707 3.960 -0.042 0.000 0.264 15 G HA3 -0.228 3.707 3.960 -0.042 0.000 0.264 15 G C 0.064 174.837 174.900 -0.211 0.000 0.975 15 G CA 0.236 45.309 45.100 -0.044 0.000 0.642 15 G HN 0.691 nan 8.290 nan 0.000 0.536 16 I N 1.319 121.683 120.570 -0.345 0.000 2.496 16 I HA 0.324 4.469 4.170 -0.042 0.000 0.285 16 I C 0.746 176.582 176.117 -0.469 0.000 1.080 16 I CA -0.134 60.703 61.300 -0.771 0.000 1.404 16 I CB 0.774 38.483 38.000 -0.484 0.000 1.403 16 I HN 0.006 nan 8.210 nan 0.000 0.539 17 I N 6.476 126.729 120.570 -0.528 0.000 2.355 17 I HA 0.195 4.340 4.170 -0.042 0.000 0.288 17 I C 0.111 176.189 176.117 -0.065 0.000 0.999 17 I CA -0.685 60.545 61.300 -0.116 0.000 1.163 17 I CB 0.868 38.915 38.000 0.079 0.000 1.316 17 I HN 0.557 nan 8.210 nan 0.000 0.454 18 E N 5.448 125.629 120.200 -0.030 0.000 2.498 18 E HA 0.113 4.437 4.350 -0.042 0.000 0.252 18 E C 1.102 177.712 176.600 0.015 0.000 1.025 18 E CA 0.567 56.962 56.400 -0.009 0.000 0.938 18 E CB 0.286 29.984 29.700 -0.004 0.000 0.947 18 E HN 1.003 nan 8.360 nan 0.000 0.478 19 G N 2.277 111.089 108.800 0.020 0.000 2.179 19 G HA2 -0.318 3.617 3.960 -0.042 0.000 0.260 19 G HA3 -0.318 3.617 3.960 -0.042 0.000 0.260 19 G C 0.383 175.289 174.900 0.010 0.000 0.977 19 G CA -0.010 45.092 45.100 0.004 0.000 0.641 19 G HN 0.800 nan 8.290 nan 0.000 0.533 20 A N -0.142 122.715 122.820 0.063 0.000 2.351 20 A HA 0.658 4.953 4.320 -0.042 0.000 0.257 20 A C 0.669 178.303 177.584 0.084 0.000 1.087 20 A CA 0.411 52.491 52.037 0.071 0.000 0.798 20 A CB 0.400 19.485 19.000 0.141 0.000 1.033 20 A HN 0.559 nan 8.150 nan 0.000 0.488 21 K N 1.145 121.561 120.400 0.027 0.000 2.402 21 K HA 0.060 4.354 4.320 -0.042 0.000 0.285 21 K C -0.100 176.487 176.600 -0.023 0.000 1.054 21 K CA 0.341 56.629 56.287 0.001 0.000 1.001 21 K CB 0.159 32.649 32.500 -0.016 0.000 0.946 21 K HN 0.596 nan 8.250 nan 0.000 0.473 22 K N 2.652 123.015 120.400 -0.062 0.000 2.234 22 K HA 0.124 4.419 4.320 -0.042 0.000 0.277 22 K C -1.028 175.465 176.600 -0.178 0.000 1.038 22 K CA -0.344 55.822 56.287 -0.203 0.000 0.888 22 K CB 1.430 33.810 32.500 -0.201 0.000 1.091 22 K HN 0.440 nan 8.250 nan 0.000 0.467 23 S N 2.812 118.383 115.700 -0.215 0.000 2.537 23 S HA 0.585 5.029 4.470 -0.042 0.000 0.301 23 S C -1.249 173.226 174.600 -0.207 0.000 1.092 23 S CA -0.681 57.417 58.200 -0.170 0.000 1.048 23 S CB 1.309 64.433 63.200 -0.126 0.000 1.053 23 S HN 0.332 nan 8.310 nan 0.000 0.501 24 V N 5.366 125.162 119.914 -0.197 0.000 2.577 24 V HA 0.599 4.693 4.120 -0.042 0.000 0.303 24 V C -0.703 175.220 176.094 -0.285 0.000 1.042 24 V CA -0.888 61.281 62.300 -0.218 0.000 0.872 24 V CB 1.907 33.640 31.823 -0.151 0.000 0.998 24 V HN 0.758 nan 8.190 nan 0.000 0.423 25 R N 4.283 124.512 120.500 -0.451 0.000 2.288 25 R HA 0.571 4.885 4.340 -0.042 0.000 0.326 25 R C -0.270 175.838 176.300 -0.320 0.000 0.959 25 R CA -0.481 55.324 56.100 -0.493 0.000 0.834 25 R CB 1.834 31.552 30.300 -0.970 0.000 1.157 25 R HN 0.680 nan 8.270 nan 0.000 0.470 26 R N 1.325 121.707 120.500 -0.198 0.000 2.553 26 R HA 0.231 4.545 4.340 -0.042 0.000 0.263 26 R C 1.377 177.611 176.300 -0.110 0.000 1.066 26 R CA -0.942 55.068 56.100 -0.150 0.000 1.135 26 R CB 0.666 30.891 30.300 -0.126 0.000 1.148 26 R HN 0.202 nan 8.270 nan 0.000 0.558 27 L N 1.398 122.537 121.223 -0.141 0.000 2.081 27 L HA -0.237 4.078 4.340 -0.042 0.000 0.212 27 L C 2.201 179.146 176.870 0.125 0.000 1.080 27 L CA 2.179 56.970 54.840 -0.081 0.000 0.754 27 L CB -0.617 41.253 42.059 -0.315 0.000 0.893 27 L HN 0.839 nan 8.230 nan 0.000 0.433 28 S N -2.082 113.602 115.700 -0.026 0.000 2.442 28 S HA -0.145 4.299 4.470 -0.042 0.000 0.236 28 S C 1.500 176.245 174.600 0.241 0.000 1.007 28 S CA 1.064 59.325 58.200 0.102 0.000 0.965 28 S CB -0.594 62.581 63.200 -0.041 0.000 0.773 28 S HN 0.496 nan 8.310 nan 0.000 0.504 29 D N 1.160 121.632 120.400 0.121 0.000 2.363 29 D HA 0.132 4.747 4.640 -0.042 0.000 0.226 29 D C 0.558 176.920 176.300 0.103 0.000 1.020 29 D CA 0.671 54.711 54.000 0.067 0.000 0.892 29 D CB -0.036 40.730 40.800 -0.057 0.000 0.900 29 D HN 0.519 nan 8.370 nan 0.000 0.531 30 M N 0.786 120.547 119.600 0.267 0.000 2.963 30 M HA 0.130 4.585 4.480 -0.042 0.000 0.350 30 M C 0.043 176.583 176.300 0.400 0.000 1.253 30 M CA -0.252 55.198 55.300 0.250 0.000 0.856 30 M CB 1.211 33.961 32.600 0.250 0.000 1.356 30 M HN -0.219 nan 8.290 nan 0.000 0.510 31 E N 0.797 121.156 120.200 0.264 0.000 2.376 31 E HA 0.223 4.547 4.350 -0.042 0.000 0.266 31 E C 1.025 177.543 176.600 -0.137 0.000 1.009 31 E CA 0.836 57.060 56.400 -0.293 0.000 0.902 31 E CB 0.542 30.178 29.700 -0.106 0.000 0.972 31 E HN 0.697 nan 8.360 nan 0.000 0.439 32 G N 3.654 112.223 108.800 -0.386 0.000 2.160 32 G HA2 -0.301 3.634 3.960 -0.042 0.000 0.244 32 G HA3 -0.301 3.634 3.960 -0.042 0.000 0.244 32 G C 0.061 174.821 174.900 -0.233 0.000 1.022 32 G CA 0.515 45.469 45.100 -0.244 0.000 0.741 32 G HN 0.661 nan 8.290 nan 0.000 0.508 33 Y N -1.405 118.839 120.300 -0.094 0.000 2.559 33 Y HA 0.511 5.036 4.550 -0.042 0.000 0.279 33 Y C 1.350 177.253 175.900 0.005 0.000 1.117 33 Y CA -0.031 58.070 58.100 0.002 0.000 1.263 33 Y CB 0.427 38.924 38.460 0.062 0.000 1.230 33 Y HN 0.216 nan 8.280 nan 0.000 0.528 34 F N -1.078 119.011 119.950 0.232 0.000 2.425 34 F HA 0.288 4.789 4.527 -0.043 0.000 0.331 34 F C 1.105 176.988 175.800 0.138 0.000 1.085 34 F CA -0.698 57.441 58.000 0.232 0.000 1.028 34 F CB 1.065 40.163 39.000 0.164 0.000 1.177 34 F HN -0.368 nan 8.300 nan 0.000 0.487 35 V N -0.099 120.017 119.914 0.337 0.000 2.261 35 V HA -0.247 3.847 4.120 -0.042 0.000 0.246 35 V C 0.920 177.121 176.094 0.179 0.000 1.047 35 V CA 1.695 64.121 62.300 0.209 0.000 1.015 35 V CB -0.394 31.539 31.823 0.183 0.000 0.642 35 V HN 0.694 nan 8.190 nan 0.000 0.446 36 D N 0.471 120.993 120.400 0.203 0.000 2.455 36 D HA 0.004 4.619 4.640 -0.042 0.000 0.234 36 D C 1.436 177.852 176.300 0.192 0.000 1.224 36 D CA 0.076 54.173 54.000 0.160 0.000 0.999 36 D CB 0.596 41.474 40.800 0.129 0.000 1.072 36 D HN 0.235 nan 8.370 nan 0.000 0.514 37 E N 3.016 123.310 120.200 0.157 0.000 2.118 37 E HA -0.182 4.142 4.350 -0.042 0.000 0.195 37 E C 1.520 178.261 176.600 0.234 0.000 0.992 37 E CA 0.895 57.395 56.400 0.167 0.000 0.804 37 E CB 0.275 30.032 29.700 0.095 0.000 0.741 37 E HN 0.528 nan 8.360 nan 0.000 0.458 38 R N -0.436 120.162 120.500 0.164 0.000 2.119 38 R HA 0.039 4.353 4.340 -0.042 0.000 0.222 38 R C 2.321 178.697 176.300 0.127 0.000 1.088 38 R CA 0.821 57.004 56.100 0.139 0.000 0.984 38 R CB -0.145 30.208 30.300 0.088 0.000 0.884 38 R HN 0.064 nan 8.270 nan 0.000 0.447 39 A N 0.436 123.330 122.820 0.124 0.000 1.930 39 A HA -0.198 4.097 4.320 -0.042 0.000 0.217 39 A C 1.831 179.470 177.584 0.092 0.000 1.175 39 A CA 1.004 53.090 52.037 0.082 0.000 0.627 39 A CB -0.716 18.323 19.000 0.064 0.000 0.815 39 A HN 0.574 nan 8.150 nan 0.000 0.443 40 W N 0.802 122.085 121.300 -0.027 0.000 2.354 40 W HA -0.205 4.429 4.660 -0.043 0.000 0.315 40 W C 2.125 178.629 176.519 -0.025 0.000 1.206 40 W CA 2.339 59.653 57.345 -0.050 0.000 1.290 40 W CB -0.150 29.323 29.460 0.022 0.000 1.152 40 W HN 0.212 nan 8.180 nan 0.000 0.489 41 K N 0.632 121.155 120.400 0.206 0.000 2.044 41 K HA -0.279 4.016 4.320 -0.042 0.000 0.210 41 K C 2.122 178.638 176.600 -0.140 0.000 1.049 41 K CA 2.276 58.564 56.287 0.001 0.000 0.927 41 K CB -0.697 31.910 32.500 0.177 0.000 0.713 41 K HN 0.336 nan 8.250 nan 0.000 0.443 42 E N -0.350 119.811 120.200 -0.065 0.000 2.058 42 E HA -0.229 4.096 4.350 -0.042 0.000 0.194 42 E C 1.855 178.374 176.600 -0.135 0.000 0.997 42 E CA 1.314 57.668 56.400 -0.077 0.000 0.801 42 E CB -0.103 29.575 29.700 -0.037 0.000 0.746 42 E HN 0.160 nan 8.360 nan 0.000 0.450 43 L N 0.237 121.354 121.223 -0.177 0.000 2.056 43 L HA -0.130 4.185 4.340 -0.042 0.000 0.207 43 L C 2.367 179.071 176.870 -0.276 0.000 1.078 43 L CA 1.140 55.862 54.840 -0.196 0.000 0.749 43 L CB -0.512 41.438 42.059 -0.182 0.000 0.901 43 L HN 0.071 nan 8.230 nan 0.000 0.433 44 V N -0.430 119.206 119.914 -0.463 0.000 2.332 44 V HA -0.259 3.836 4.120 -0.042 0.000 0.248 44 V C 2.564 178.483 176.094 -0.292 0.000 1.055 44 V CA 1.677 63.680 62.300 -0.495 0.000 1.038 44 V CB -0.553 30.749 31.823 -0.868 0.000 0.651 44 V HN 0.442 nan 8.190 nan 0.000 0.450 45 E N -0.245 119.816 120.200 -0.233 0.000 2.107 45 E HA -0.102 4.222 4.350 -0.042 0.000 0.191 45 E C 2.286 178.820 176.600 -0.110 0.000 0.982 45 E CA 0.765 57.079 56.400 -0.143 0.000 0.809 45 E CB -0.174 29.463 29.700 -0.104 0.000 0.756 45 E HN 0.506 nan 8.360 nan 0.000 0.459 46 K N 0.292 120.625 120.400 -0.111 0.000 2.044 46 K HA -0.046 4.249 4.320 -0.042 0.000 0.204 46 K C 1.838 178.388 176.600 -0.083 0.000 1.049 46 K CA 0.958 57.195 56.287 -0.083 0.000 0.945 46 K CB 0.340 32.796 32.500 -0.073 0.000 0.724 46 K HN 0.156 nan 8.250 nan 0.000 0.440 47 E N -0.306 119.832 120.200 -0.103 0.000 2.684 47 E HA -0.077 4.248 4.350 -0.042 0.000 0.204 47 E C -0.837 175.698 176.600 -0.110 0.000 0.900 47 E CA 0.109 56.455 56.400 -0.090 0.000 1.481 47 E CB 0.673 30.331 29.700 -0.071 0.000 1.468 47 E HN -0.001 nan 8.360 nan 0.000 0.778 48 D N 2.191 122.499 120.400 -0.154 0.000 2.803 48 D HA -0.114 4.500 4.640 -0.042 0.000 0.233 48 D C -2.499 173.720 176.300 -0.135 0.000 1.182 48 D CA 0.458 54.350 54.000 -0.181 0.000 0.726 48 D CB -0.089 40.610 40.800 -0.169 0.000 0.987 48 D HN 0.154 nan 8.370 nan 0.000 0.412 49 P HA 0.072 nan 4.420 nan 0.000 0.272 49 P C 0.033 177.278 177.300 -0.092 0.000 1.230 49 P CA -0.572 62.492 63.100 -0.059 0.000 0.788 49 P CB 0.779 32.518 31.700 0.065 0.000 0.949 50 V N 3.141 122.987 119.914 -0.113 0.000 2.485 50 V HA -0.067 4.027 4.120 -0.042 0.000 0.287 50 V C 1.900 178.001 176.094 0.013 0.000 1.022 50 V CA 0.390 62.617 62.300 -0.123 0.000 1.067 50 V CB 0.557 32.243 31.823 -0.229 0.000 0.967 50 V HN 0.357 nan 8.190 nan 0.000 0.479 51 V N 5.400 125.309 119.914 -0.008 0.000 2.331 51 V HA 0.062 4.156 4.120 -0.042 0.000 0.242 51 V C 0.369 176.790 176.094 0.544 0.000 1.034 51 V CA 1.364 63.722 62.300 0.097 0.000 1.027 51 V CB -0.455 31.302 31.823 -0.110 0.000 0.667 51 V HN 0.945 nan 8.190 nan 0.000 0.457 52 Y N -1.635 118.814 120.300 0.248 0.000 2.670 52 Y HA 0.802 5.326 4.550 -0.043 0.000 0.334 52 Y C -0.968 175.036 175.900 0.172 0.000 1.185 52 Y CA -1.573 56.689 58.100 0.271 0.000 1.053 52 Y CB 1.212 39.785 38.460 0.188 0.000 1.298 52 Y HN 0.039 nan 8.280 nan 0.000 0.459 53 E N 1.099 121.448 120.200 0.248 0.000 2.293 53 E HA 0.670 4.994 4.350 -0.042 0.000 0.270 53 E C -1.707 174.885 176.600 -0.014 0.000 0.879 53 E CA -1.287 55.125 56.400 0.019 0.000 0.756 53 E CB 3.328 33.038 29.700 0.018 0.000 1.208 53 E HN 0.491 nan 8.360 nan 0.000 0.428 54 V N 2.567 122.389 119.914 -0.152 0.000 2.540 54 V HA 0.320 4.414 4.120 -0.042 0.000 0.302 54 V C -1.340 174.580 176.094 -0.291 0.000 1.035 54 V CA -0.864 61.384 62.300 -0.088 0.000 0.873 54 V CB 0.881 32.739 31.823 0.058 0.000 0.992 54 V HN 0.607 nan 8.190 nan 0.000 0.428 55 Y N 2.853 123.171 120.300 0.030 0.000 2.417 55 Y HA 0.710 5.235 4.550 -0.042 0.000 0.336 55 Y C 0.494 176.403 175.900 0.015 0.000 0.961 55 Y CA -0.441 57.672 58.100 0.022 0.000 1.215 55 Y CB 1.624 40.101 38.460 0.028 0.000 1.120 55 Y HN 0.716 nan 8.280 nan 0.000 0.499 56 A N 3.132 126.006 122.820 0.090 0.000 2.303 56 A HA 0.746 5.041 4.320 -0.042 0.000 0.320 56 A C -1.077 176.449 177.584 -0.096 0.000 1.192 56 A CA -0.691 51.362 52.037 0.027 0.000 0.821 56 A CB 0.721 19.763 19.000 0.070 0.000 1.188 56 A HN 0.503 nan 8.150 nan 0.000 0.492 57 V N 3.861 123.583 119.914 -0.320 0.000 2.275 57 V HA 0.315 4.410 4.120 -0.042 0.000 0.272 57 V C -0.147 175.735 176.094 -0.352 0.000 1.028 57 V CA -0.185 61.846 62.300 -0.448 0.000 0.810 57 V CB 0.443 31.695 31.823 -0.951 0.000 1.043 57 V HN 0.973 nan 8.190 nan 0.000 0.453 58 E N 3.232 123.344 120.200 -0.146 0.000 2.227 58 E HA 0.581 4.905 4.350 -0.042 0.000 0.268 58 E C -0.934 175.652 176.600 -0.023 0.000 0.907 58 E CA -0.906 55.446 56.400 -0.080 0.000 0.786 58 E CB 2.243 31.941 29.700 -0.004 0.000 1.191 58 E HN 0.485 nan 8.360 nan 0.000 0.411 59 Q N 0.963 120.757 119.800 -0.010 0.000 2.194 59 Q HA 0.250 4.565 4.340 -0.042 0.000 0.245 59 Q C -0.386 175.628 176.000 0.024 0.000 0.993 59 Q CA -0.612 55.205 55.803 0.024 0.000 0.930 59 Q CB 0.850 29.608 28.738 0.033 0.000 1.238 59 Q HN 0.544 nan 8.270 nan 0.000 0.486 60 E N 0.686 120.904 120.200 0.030 0.000 2.436 60 E HA -0.091 4.233 4.350 -0.042 0.000 0.262 60 E C -0.661 175.957 176.600 0.031 0.000 1.063 60 E CA 0.229 56.648 56.400 0.030 0.000 0.944 60 E CB 0.516 30.233 29.700 0.028 0.000 0.950 60 E HN 0.252 nan 8.360 nan 0.000 0.444 61 E N 3.160 123.382 120.200 0.036 0.000 1.791 61 E HA 0.042 4.366 4.350 -0.042 0.000 0.263 61 E C -0.757 175.861 176.600 0.029 0.000 1.213 61 E CA 0.242 56.665 56.400 0.038 0.000 0.991 61 E CB 0.468 30.197 29.700 0.049 0.000 1.068 61 E HN 0.123 nan 8.360 nan 0.000 0.417 62 K N 2.573 122.987 120.400 0.024 0.000 2.482 62 K HA 0.097 4.392 4.320 -0.042 0.000 0.251 62 K C -0.853 175.757 176.600 0.018 0.000 0.936 62 K CA -0.751 55.548 56.287 0.022 0.000 0.791 62 K CB 1.194 33.708 32.500 0.024 0.000 1.213 62 K HN 0.315 nan 8.250 nan 0.000 0.428 63 E N 2.118 122.329 120.200 0.018 0.000 2.437 63 E HA 0.213 4.538 4.350 -0.042 0.000 0.263 63 E C 0.583 177.194 176.600 0.017 0.000 1.030 63 E CA 0.391 56.802 56.400 0.017 0.000 0.934 63 E CB 0.442 30.154 29.700 0.019 0.000 0.943 63 E HN 0.733 nan 8.360 nan 0.000 0.444 64 G N 1.994 110.803 108.800 0.015 0.000 2.267 64 G HA2 -0.279 3.655 3.960 -0.042 0.000 0.257 64 G HA3 -0.279 3.655 3.960 -0.042 0.000 0.257 64 G C 0.085 174.992 174.900 0.011 0.000 0.998 64 G CA 0.369 45.478 45.100 0.016 0.000 0.620 64 G HN 0.721 nan 8.290 nan 0.000 0.529 65 D N -0.020 120.385 120.400 0.008 0.000 2.388 65 D HA 0.715 5.330 4.640 -0.042 0.000 0.254 65 D C 0.424 176.713 176.300 -0.017 0.000 1.111 65 D CA -0.176 53.826 54.000 0.003 0.000 0.993 65 D CB 0.907 41.714 40.800 0.011 0.000 1.118 65 D HN 0.242 nan 8.370 nan 0.000 0.502 66 L N 1.999 123.207 121.223 -0.025 0.000 2.401 66 L HA 0.398 4.712 4.340 -0.042 0.000 0.266 66 L C -0.331 176.480 176.870 -0.099 0.000 0.991 66 L CA -0.971 53.832 54.840 -0.062 0.000 0.818 66 L CB 2.011 44.057 42.059 -0.022 0.000 1.321 66 L HN 0.237 nan 8.230 nan 0.000 0.413 67 N N 1.774 120.285 118.700 -0.316 0.000 2.459 67 N HA 0.733 5.447 4.740 -0.042 0.000 0.288 67 N C -1.136 174.153 175.510 -0.368 0.000 1.186 67 N CA -0.287 52.485 53.050 -0.464 0.000 0.917 67 N CB 2.087 40.046 38.487 -0.880 0.000 1.219 67 N HN 0.417 nan 8.380 nan 0.000 0.525 68 F N -2.009 117.782 119.950 -0.265 0.000 2.619 68 F HA 0.887 5.412 4.527 -0.004 0.000 0.308 68 F C -1.310 174.572 175.800 0.136 0.000 1.097 68 F CA -1.250 56.726 58.000 -0.040 0.000 0.953 68 F CB 1.284 40.283 39.000 -0.002 0.000 1.287 68 F HN 0.492 nan 8.300 nan 0.000 0.446 69 A N 1.485 124.526 122.820 0.368 0.000 2.540 69 A HA 0.704 4.999 4.320 -0.042 0.000 0.297 69 A C -0.686 177.034 177.584 0.227 0.000 1.056 69 A CA -0.363 51.836 52.037 0.268 0.000 0.700 69 A CB 1.136 20.331 19.000 0.326 0.000 1.280 69 A HN 1.236 nan 8.150 nan 0.000 0.398 70 T N -0.274 114.390 114.554 0.182 0.000 2.928 70 T HA 0.752 5.077 4.350 -0.042 0.000 0.284 70 T C 0.012 174.676 174.700 -0.061 0.000 1.008 70 T CA -0.375 61.747 62.100 0.036 0.000 1.057 70 T CB 1.340 70.251 68.868 0.072 0.000 1.018 70 T HN 0.599 nan 8.240 nan 0.000 0.493 71 T N 1.689 115.965 114.554 -0.463 0.000 2.841 71 T HA 0.539 4.863 4.350 -0.042 0.000 0.283 71 T C -0.574 173.807 174.700 -0.532 0.000 1.000 71 T CA -0.668 61.140 62.100 -0.487 0.000 0.977 71 T CB 1.505 69.961 68.868 -0.686 0.000 0.979 71 T HN 0.594 nan 8.240 nan 0.000 0.446 72 V N 4.249 124.038 119.914 -0.208 0.000 2.293 72 V HA 0.361 4.456 4.120 -0.042 0.000 0.275 72 V C -0.163 175.809 176.094 -0.204 0.000 1.021 72 V CA -0.693 61.458 62.300 -0.249 0.000 0.815 72 V CB 0.965 32.676 31.823 -0.186 0.000 1.025 72 V HN 0.730 nan 8.190 nan 0.000 0.448 73 L N 5.716 126.880 121.223 -0.099 0.000 2.261 73 L HA 0.490 4.805 4.340 -0.042 0.000 0.289 73 L C -0.488 176.467 176.870 0.142 0.000 1.059 73 L CA -0.444 54.505 54.840 0.181 0.000 0.816 73 L CB 0.641 42.930 42.059 0.384 0.000 1.191 73 L HN 0.525 nan 8.230 nan 0.000 0.431 74 Y N 5.824 126.350 120.300 0.378 0.000 2.379 74 Y HA 0.164 4.690 4.550 -0.040 0.000 0.337 74 Y C -1.690 174.408 175.900 0.331 0.000 1.238 74 Y CA -1.700 56.599 58.100 0.330 0.000 1.405 74 Y CB 0.004 38.655 38.460 0.318 0.000 1.310 74 Y HN 0.463 nan 8.280 nan 0.000 0.569 75 P HA 0.414 nan 4.420 nan 0.000 0.279 75 P C -0.188 176.945 177.300 -0.279 0.000 1.239 75 P CA -0.007 63.144 63.100 0.085 0.000 0.789 75 P CB 1.634 33.383 31.700 0.082 0.000 0.933 76 G N 1.254 109.711 108.800 -0.571 0.000 2.320 76 G HA2 0.355 4.289 3.960 -0.042 0.000 0.297 76 G HA3 0.355 4.289 3.960 -0.042 0.000 0.297 76 G C -2.014 172.386 174.900 -0.834 0.000 1.344 76 G CA -0.715 43.693 45.100 -1.153 0.000 0.851 76 G HN 0.438 nan 8.290 nan 0.000 0.567 77 K N -0.824 119.223 120.400 -0.588 0.000 2.477 77 K HA 0.653 4.947 4.320 -0.042 0.000 0.255 77 K C -1.328 175.267 176.600 -0.008 0.000 0.952 77 K CA -0.875 55.305 56.287 -0.179 0.000 0.826 77 K CB 3.137 35.483 32.500 -0.255 0.000 1.331 77 K HN 0.316 nan 8.250 nan 0.000 0.437 78 V N 2.665 122.572 119.914 -0.013 0.000 2.326 78 V HA 0.376 4.471 4.120 -0.042 0.000 0.281 78 V C 0.754 176.845 176.094 -0.006 0.000 1.015 78 V CA 0.298 62.533 62.300 -0.109 0.000 0.823 78 V CB 0.225 31.712 31.823 -0.560 0.000 1.009 78 V HN 1.139 nan 8.190 nan 0.000 0.436 79 G N 5.701 114.495 108.800 -0.009 0.000 2.565 79 G HA2 -0.306 3.629 3.960 -0.042 0.000 0.295 79 G HA3 -0.306 3.629 3.960 -0.042 0.000 0.295 79 G C 0.752 175.620 174.900 -0.054 0.000 1.165 79 G CA 0.680 45.778 45.100 -0.002 0.000 0.977 79 G HN 0.604 nan 8.290 nan 0.000 0.546 80 K N 1.392 121.762 120.400 -0.050 0.000 2.404 80 K HA 0.202 4.496 4.320 -0.042 0.000 0.194 80 K C 0.816 177.291 176.600 -0.209 0.000 1.023 80 K CA 0.316 56.523 56.287 -0.133 0.000 1.094 80 K CB 0.457 32.905 32.500 -0.087 0.000 0.841 80 K HN 0.497 nan 8.250 nan 0.000 0.523 81 E N 0.939 121.101 120.200 -0.062 0.000 2.146 81 E HA 0.150 4.474 4.350 -0.042 0.000 0.282 81 E C -0.922 175.746 176.600 0.113 0.000 0.989 81 E CA -0.555 55.890 56.400 0.075 0.000 0.799 81 E CB 0.552 30.447 29.700 0.325 0.000 1.088 81 E HN -0.069 nan 8.360 nan 0.000 0.397 82 F N 3.184 123.266 119.950 0.221 0.000 2.553 82 F HA 0.008 4.510 4.527 -0.041 0.000 0.356 82 F C 0.804 176.842 175.800 0.396 0.000 1.142 82 F CA -0.326 57.810 58.000 0.227 0.000 1.322 82 F CB 0.324 39.424 39.000 0.168 0.000 1.126 82 F HN 0.445 nan 8.300 nan 0.000 0.599 83 F N 3.592 123.752 119.950 0.349 0.000 2.629 83 F HA 0.056 4.557 4.527 -0.044 0.000 0.377 83 F C 0.178 176.171 175.800 0.321 0.000 1.101 83 F CA -0.543 57.618 58.000 0.268 0.000 1.301 83 F CB -0.699 38.464 39.000 0.271 0.000 1.062 83 F HN 0.232 nan 8.300 nan 0.000 0.583 84 F N -0.958 119.301 119.950 0.516 0.000 2.664 84 F HA 0.670 5.171 4.527 -0.043 0.000 0.317 84 F C -0.419 175.422 175.800 0.069 0.000 1.108 84 F CA -2.020 56.119 58.000 0.232 0.000 0.957 84 F CB 0.097 39.155 39.000 0.096 0.000 1.365 84 F HN 0.329 nan 8.300 nan 0.000 0.475 85 T N -1.657 113.021 114.554 0.207 0.000 2.904 85 T HA 0.290 4.614 4.350 -0.042 0.000 0.290 85 T C 0.756 175.560 174.700 0.172 0.000 1.018 85 T CA -0.581 61.400 62.100 -0.198 0.000 1.075 85 T CB 1.228 69.891 68.868 -0.342 0.000 0.986 85 T HN 0.774 nan 8.240 nan 0.000 0.523 86 K N 1.390 121.934 120.400 0.240 0.000 2.089 86 K HA 0.050 4.344 4.320 -0.042 0.000 0.210 86 K C 1.218 178.022 176.600 0.341 0.000 1.048 86 K CA 1.336 57.731 56.287 0.180 0.000 0.926 86 K CB -0.918 31.651 32.500 0.115 0.000 0.714 86 K HN 1.147 nan 8.250 nan 0.000 0.448 87 G N 1.726 110.715 108.800 0.315 0.000 2.721 87 G HA2 -0.168 3.766 3.960 -0.042 0.000 0.686 87 G HA3 -0.168 3.766 3.960 -0.042 0.000 0.686 87 G C -0.915 174.128 174.900 0.238 0.000 1.236 87 G CA -0.208 45.007 45.100 0.191 0.000 0.786 87 G HN 0.534 nan 8.290 nan 0.000 0.616 88 H N -0.453 118.493 119.070 -0.207 0.000 3.042 88 H HA 0.679 5.209 4.556 -0.044 0.000 0.346 88 H C -1.386 173.596 175.328 -0.578 0.000 1.294 88 H CA -1.190 54.628 56.048 -0.384 0.000 1.141 88 H CB 0.936 30.325 29.762 -0.622 0.000 1.872 88 H HN 0.467 nan 8.280 nan 0.000 0.541 89 F N 0.673 120.518 119.950 -0.175 0.000 2.378 89 F HA 0.293 4.794 4.527 -0.043 0.000 0.325 89 F C 1.116 176.903 175.800 -0.021 0.000 1.097 89 F CA -0.269 57.635 58.000 -0.161 0.000 1.079 89 F CB 0.822 39.771 39.000 -0.085 0.000 1.240 89 F HN 0.488 nan 8.300 nan 0.000 0.519 90 H N 0.226 119.463 119.070 0.279 0.000 2.629 90 H HA 0.302 4.833 4.556 -0.043 0.000 0.357 90 H C 0.672 176.048 175.328 0.081 0.000 1.121 90 H CA -0.063 56.065 56.048 0.132 0.000 1.406 90 H CB 1.187 31.011 29.762 0.104 0.000 1.456 90 H HN 0.793 nan 8.280 nan 0.000 0.579 91 A N 3.358 126.274 122.820 0.160 0.000 1.930 91 A HA -0.095 4.199 4.320 -0.042 0.000 0.217 91 A C 0.769 178.387 177.584 0.058 0.000 1.175 91 A CA 1.014 53.104 52.037 0.088 0.000 0.627 91 A CB -0.070 18.974 19.000 0.073 0.000 0.815 91 A HN 0.615 nan 8.150 nan 0.000 0.443 92 K N 0.704 121.138 120.400 0.056 0.000 2.250 92 K HA 0.408 4.703 4.320 -0.042 0.000 0.280 92 K C 0.173 176.775 176.600 0.004 0.000 1.098 92 K CA -0.274 56.024 56.287 0.017 0.000 0.916 92 K CB 0.943 33.448 32.500 0.008 0.000 1.209 92 K HN 0.311 nan 8.250 nan 0.000 0.461 93 L N 1.806 122.985 121.223 -0.073 0.000 2.131 93 L HA -0.225 4.089 4.340 -0.042 0.000 0.210 93 L C 1.657 178.228 176.870 -0.499 0.000 1.092 93 L CA 1.297 56.022 54.840 -0.192 0.000 0.759 93 L CB -0.245 41.693 42.059 -0.201 0.000 0.903 93 L HN 0.656 nan 8.230 nan 0.000 0.435 94 D N -1.082 118.986 120.400 -0.553 0.000 2.363 94 D HA -0.101 4.514 4.640 -0.042 0.000 0.226 94 D C 0.694 176.907 176.300 -0.145 0.000 1.020 94 D CA 0.110 53.791 54.000 -0.531 0.000 0.892 94 D CB -0.186 40.450 40.800 -0.273 0.000 0.900 94 D HN -0.025 nan 8.370 nan 0.000 0.531 95 R N 0.773 121.250 120.500 -0.038 0.000 2.248 95 R HA 0.622 4.937 4.340 -0.042 0.000 0.328 95 R C 0.167 176.565 176.300 0.163 0.000 1.067 95 R CA -0.299 55.833 56.100 0.053 0.000 0.924 95 R CB 0.700 31.000 30.300 0.000 0.000 1.013 95 R HN 0.193 nan 8.270 nan 0.000 0.454 96 A N 2.466 125.351 122.820 0.108 0.000 2.249 96 A HA 0.552 4.846 4.320 -0.042 0.000 0.281 96 A C -0.418 177.236 177.584 0.117 0.000 1.127 96 A CA -0.166 51.916 52.037 0.076 0.000 0.833 96 A CB 0.507 19.553 19.000 0.076 0.000 1.140 96 A HN 0.687 nan 8.150 nan 0.000 0.502 97 E N -1.625 118.593 120.200 0.030 0.000 2.392 97 E HA 0.549 4.873 4.350 -0.042 0.000 0.279 97 E C -2.117 174.545 176.600 0.104 0.000 0.964 97 E CA -0.537 55.939 56.400 0.127 0.000 0.777 97 E CB 2.170 31.985 29.700 0.191 0.000 1.249 97 E HN 0.420 nan 8.360 nan 0.000 0.449 98 V N 3.483 123.509 119.914 0.186 0.000 2.487 98 V HA 0.443 4.538 4.120 -0.042 0.000 0.298 98 V C -1.281 174.946 176.094 0.221 0.000 1.028 98 V CA -0.637 61.777 62.300 0.190 0.000 0.860 98 V CB 1.170 33.082 31.823 0.148 0.000 0.991 98 V HN 0.595 nan 8.190 nan 0.000 0.427 99 Y N 2.933 123.215 120.300 -0.030 0.000 2.409 99 Y HA 0.685 5.209 4.550 -0.042 0.000 0.339 99 Y C 0.029 175.906 175.900 -0.038 0.000 1.033 99 Y CA -1.001 57.076 58.100 -0.038 0.000 1.094 99 Y CB 2.238 40.580 38.460 -0.196 0.000 1.210 99 Y HN 0.341 nan 8.280 nan 0.000 0.456 100 V N 3.215 123.194 119.914 0.107 0.000 2.380 100 V HA 0.602 4.696 4.120 -0.042 0.000 0.286 100 V C -0.117 175.988 176.094 0.019 0.000 1.015 100 V CA -1.281 61.032 62.300 0.021 0.000 0.834 100 V CB 1.006 32.797 31.823 -0.053 0.000 1.009 100 V HN 0.905 nan 8.190 nan 0.000 0.428 101 A N 4.820 127.653 122.820 0.022 0.000 2.450 101 A HA 0.666 4.961 4.320 -0.042 0.000 0.255 101 A C 0.648 178.200 177.584 -0.053 0.000 1.096 101 A CA 0.060 52.117 52.037 0.034 0.000 0.778 101 A CB 0.382 19.453 19.000 0.117 0.000 1.031 101 A HN 0.900 nan 8.150 nan 0.000 0.494 102 L N 0.896 122.067 121.223 -0.087 0.000 2.547 102 L HA 0.371 4.685 4.340 -0.042 0.000 0.218 102 L C 0.866 177.710 176.870 -0.042 0.000 1.048 102 L CA 0.541 55.284 54.840 -0.162 0.000 0.859 102 L CB 0.199 42.101 42.059 -0.261 0.000 1.128 102 L HN 0.720 nan 8.230 nan 0.000 0.483 103 K N -0.604 119.802 120.400 0.010 0.000 2.562 103 K HA 0.520 4.815 4.320 -0.042 0.000 0.267 103 K C -0.682 176.024 176.600 0.178 0.000 0.938 103 K CA 0.078 56.408 56.287 0.073 0.000 0.840 103 K CB 2.181 34.711 32.500 0.050 0.000 1.390 103 K HN 0.057 nan 8.250 nan 0.000 0.428 104 G N 2.227 111.140 108.800 0.188 0.000 2.660 104 G HA2 -0.168 3.766 3.960 -0.042 0.000 0.247 104 G HA3 -0.168 3.766 3.960 -0.042 0.000 0.247 104 G C -1.497 173.541 174.900 0.230 0.000 1.328 104 G CA -0.409 44.835 45.100 0.241 0.000 0.884 104 G HN 0.577 nan 8.290 nan 0.000 0.531 105 K N -0.095 120.356 120.400 0.085 0.000 2.397 105 K HA 0.699 4.994 4.320 -0.042 0.000 0.253 105 K C 0.422 176.705 176.600 -0.527 0.000 0.932 105 K CA 0.080 56.291 56.287 -0.127 0.000 0.795 105 K CB 1.386 33.830 32.500 -0.093 0.000 1.159 105 K HN 1.716 nan 8.250 nan 0.000 0.424 106 G N 1.118 109.425 108.800 -0.822 0.000 2.588 106 G HA2 0.686 4.620 3.960 -0.042 0.000 0.281 106 G HA3 0.686 4.620 3.960 -0.042 0.000 0.281 106 G C -0.991 173.477 174.900 -0.719 0.000 1.223 106 G CA -0.299 44.087 45.100 -1.191 0.000 0.871 106 G HN 0.848 nan 8.290 nan 0.000 0.492 107 G N -1.258 107.129 108.800 -0.689 0.000 2.451 107 G HA2 0.577 4.512 3.960 -0.042 0.000 0.292 107 G HA3 0.577 4.512 3.960 -0.042 0.000 0.292 107 G C -1.566 172.899 174.900 -0.725 0.000 1.427 107 G CA -0.305 44.249 45.100 -0.910 0.000 0.792 107 G HN 0.800 nan 8.290 nan 0.000 0.498 108 M N 0.910 119.944 119.600 -0.944 0.000 2.321 108 M HA 0.659 5.114 4.480 -0.042 0.000 0.315 108 M C -1.354 174.686 176.300 -0.433 0.000 1.052 108 M CA -0.865 54.080 55.300 -0.590 0.000 0.936 108 M CB 1.748 33.968 32.600 -0.634 0.000 1.639 108 M HN 0.407 nan 8.290 nan 0.000 0.433 109 L N 5.478 126.583 121.223 -0.196 0.000 2.295 109 L HA 0.551 4.865 4.340 -0.042 0.000 0.285 109 L C -1.403 175.409 176.870 -0.097 0.000 1.035 109 L CA -0.682 54.112 54.840 -0.078 0.000 0.806 109 L CB 1.465 43.387 42.059 -0.228 0.000 1.214 109 L HN 0.655 nan 8.230 nan 0.000 0.426 110 L N 3.678 124.954 121.223 0.087 0.000 2.333 110 L HA 0.653 4.968 4.340 -0.042 0.000 0.263 110 L C -0.568 176.590 176.870 0.480 0.000 1.014 110 L CA -0.356 54.644 54.840 0.267 0.000 0.820 110 L CB 1.926 44.032 42.059 0.077 0.000 1.352 110 L HN 0.508 nan 8.230 nan 0.000 0.421 111 Q N 0.156 120.236 119.800 0.466 0.000 2.352 111 Q HA 0.520 4.835 4.340 -0.042 0.000 0.270 111 Q C -1.133 174.797 176.000 -0.117 0.000 1.006 111 Q CA -0.642 55.249 55.803 0.147 0.000 0.880 111 Q CB 2.137 30.805 28.738 -0.115 0.000 1.392 111 Q HN 0.802 nan 8.270 nan 0.000 0.401 112 T N 0.133 114.436 114.554 -0.419 0.000 2.754 112 T HA 0.351 4.675 4.350 -0.042 0.000 0.286 112 T C -1.901 172.786 174.700 -0.022 0.000 0.997 112 T CA -1.142 60.668 62.100 -0.483 0.000 0.982 112 T CB 0.452 68.898 68.868 -0.702 0.000 1.027 112 T HN 0.480 nan 8.240 nan 0.000 0.529 113 P HA -0.012 nan 4.420 nan 0.000 0.221 113 P C 1.103 178.384 177.300 -0.033 0.000 1.145 113 P CA 0.888 63.938 63.100 -0.082 0.000 0.795 113 P CB 0.034 31.605 31.700 -0.216 0.000 0.775 114 E N -1.588 118.577 120.200 -0.058 0.000 2.112 114 E HA 0.077 4.402 4.350 -0.042 0.000 0.190 114 E C 1.493 178.151 176.600 0.097 0.000 0.979 114 E CA 1.108 57.504 56.400 -0.007 0.000 0.814 114 E CB -0.388 29.280 29.700 -0.052 0.000 0.762 114 E HN 0.212 nan 8.360 nan 0.000 0.460 115 G N 0.587 109.408 108.800 0.035 0.000 2.192 115 G HA2 -0.156 3.779 3.960 -0.042 0.000 0.193 115 G HA3 -0.156 3.779 3.960 -0.042 0.000 0.193 115 G C -0.545 174.242 174.900 -0.187 0.000 0.999 115 G CA -0.210 44.868 45.100 -0.038 0.000 0.659 115 G HN 0.122 nan 8.290 nan 0.000 0.503 116 D N 1.383 121.718 120.400 -0.108 0.000 2.351 116 D HA 0.565 5.180 4.640 -0.042 0.000 0.251 116 D C 0.595 176.911 176.300 0.027 0.000 1.137 116 D CA 1.000 54.964 54.000 -0.060 0.000 0.879 116 D CB 1.673 42.458 40.800 -0.026 0.000 1.181 116 D HN 0.573 nan 8.370 nan 0.000 0.448 117 A N 2.471 125.334 122.820 0.070 0.000 2.330 117 A HA 0.643 4.938 4.320 -0.042 0.000 0.329 117 A C -0.270 177.442 177.584 0.214 0.000 1.135 117 A CA -0.601 51.533 52.037 0.161 0.000 0.817 117 A CB 1.657 20.689 19.000 0.053 0.000 1.269 117 A HN 0.401 nan 8.150 nan 0.000 0.469 118 K N 0.628 121.155 120.400 0.212 0.000 2.501 118 K HA 0.412 4.707 4.320 -0.042 0.000 0.252 118 K C -1.856 174.808 176.600 0.108 0.000 0.934 118 K CA -0.385 55.959 56.287 0.095 0.000 0.797 118 K CB 1.277 33.721 32.500 -0.093 0.000 1.270 118 K HN 0.814 nan 8.250 nan 0.000 0.431 119 W N 7.578 128.818 121.300 -0.099 0.000 2.587 119 W HA 0.547 5.184 4.660 -0.038 0.000 0.324 119 W C -1.513 174.922 176.519 -0.141 0.000 1.040 119 W CA -0.899 56.372 57.345 -0.123 0.000 1.222 119 W CB 0.878 30.280 29.460 -0.096 0.000 1.381 119 W HN 0.345 nan 8.180 nan 0.000 0.483 120 I N 5.041 125.047 120.570 -0.939 0.000 2.418 120 I HA 0.125 4.270 4.170 -0.042 0.000 0.287 120 I C 0.260 175.665 176.117 -1.188 0.000 1.008 120 I CA -0.614 60.191 61.300 -0.824 0.000 1.104 120 I CB 1.527 39.197 38.000 -0.551 0.000 1.264 120 I HN 0.226 nan 8.210 nan 0.000 0.438 121 S N 7.365 122.593 115.700 -0.787 0.000 2.549 121 S HA 0.536 4.981 4.470 -0.042 0.000 0.279 121 S C 0.026 174.405 174.600 -0.370 0.000 1.321 121 S CA -0.324 57.563 58.200 -0.522 0.000 1.054 121 S CB 0.761 63.870 63.200 -0.151 0.000 0.899 121 S HN 0.459 nan 8.310 nan 0.000 0.497 122 M N 3.154 122.569 119.600 -0.307 0.000 2.259 122 M HA 0.383 4.837 4.480 -0.042 0.000 0.304 122 M C -0.312 175.983 176.300 -0.010 0.000 1.019 122 M CA -0.322 54.907 55.300 -0.118 0.000 0.922 122 M CB 1.881 34.494 32.600 0.023 0.000 1.600 122 M HN 0.785 nan 8.290 nan 0.000 0.433 123 E N 2.823 123.044 120.200 0.035 0.000 2.433 123 E HA 0.679 5.004 4.350 -0.042 0.000 0.273 123 E C -2.955 173.691 176.600 0.076 0.000 0.950 123 E CA -2.441 54.000 56.400 0.069 0.000 0.796 123 E CB 1.755 31.466 29.700 0.017 0.000 1.330 123 E HN 0.178 nan 8.360 nan 0.000 0.455 124 P HA 0.022 nan 4.420 nan 0.000 0.260 124 P C 0.502 177.805 177.300 0.006 0.000 1.172 124 P CA 2.042 65.164 63.100 0.036 0.000 0.760 124 P CB 0.428 32.149 31.700 0.035 0.000 0.773 125 G N 1.838 110.625 108.800 -0.020 0.000 2.232 125 G HA2 -0.203 3.732 3.960 -0.042 0.000 0.226 125 G HA3 -0.203 3.732 3.960 -0.042 0.000 0.226 125 G C 0.283 175.168 174.900 -0.026 0.000 0.996 125 G CA -0.137 44.946 45.100 -0.028 0.000 0.626 125 G HN 0.567 nan 8.290 nan 0.000 0.509 126 T N 1.666 116.210 114.554 -0.017 0.000 2.853 126 T HA 0.456 4.780 4.350 -0.042 0.000 0.298 126 T C 0.286 174.970 174.700 -0.026 0.000 0.978 126 T CA 0.192 62.274 62.100 -0.029 0.000 1.152 126 T CB 2.183 71.026 68.868 -0.040 0.000 0.914 126 T HN 0.453 nan 8.240 nan 0.000 0.539 127 V N 5.128 125.025 119.914 -0.029 0.000 2.370 127 V HA 0.311 4.406 4.120 -0.042 0.000 0.283 127 V C 0.102 176.183 176.094 -0.023 0.000 1.023 127 V CA -0.671 61.623 62.300 -0.010 0.000 0.857 127 V CB 1.624 33.446 31.823 -0.002 0.000 0.985 127 V HN 0.676 nan 8.190 nan 0.000 0.443 128 V N 5.755 125.655 119.914 -0.023 0.000 2.394 128 V HA 0.308 4.402 4.120 -0.042 0.000 0.282 128 V C -0.583 175.497 176.094 -0.024 0.000 1.031 128 V CA -0.740 61.503 62.300 -0.095 0.000 0.881 128 V CB 1.406 33.075 31.823 -0.256 0.000 0.982 128 V HN 0.789 nan 8.190 nan 0.000 0.451 129 Y N 5.252 125.462 120.300 -0.150 0.000 2.425 129 Y HA 0.534 5.056 4.550 -0.045 0.000 0.347 129 Y C -0.158 175.618 175.900 -0.206 0.000 0.976 129 Y CA -0.480 57.543 58.100 -0.128 0.000 1.190 129 Y CB 1.234 39.630 38.460 -0.106 0.000 1.136 129 Y HN 0.412 nan 8.280 nan 0.000 0.517 130 V N 9.963 129.455 119.914 -0.702 0.000 2.334 130 V HA 0.288 4.383 4.120 -0.042 0.000 0.267 130 V C -2.130 173.436 176.094 -0.880 0.000 1.040 130 V CA -1.879 59.987 62.300 -0.722 0.000 0.866 130 V CB 0.396 31.864 31.823 -0.591 0.000 1.019 130 V HN 0.718 nan 8.190 nan 0.000 0.468 131 P HA 0.324 nan 4.420 nan 0.000 0.276 131 P C -2.702 174.638 177.300 0.067 0.000 1.252 131 P CA -2.016 60.815 63.100 -0.448 0.000 0.802 131 P CB -0.142 31.495 31.700 -0.104 0.000 1.035 132 P HA -0.069 nan 4.420 nan 0.000 0.265 132 P C -0.559 176.951 177.300 0.351 0.000 1.187 132 P CA 0.919 64.104 63.100 0.142 0.000 0.766 132 P CB -0.274 31.513 31.700 0.144 0.000 0.820 133 Y N -2.042 118.378 120.300 0.200 0.000 4.866 133 Y HA -0.187 4.338 4.550 -0.042 0.000 0.282 133 Y C -0.045 175.928 175.900 0.122 0.000 0.899 133 Y CA 0.553 58.719 58.100 0.110 0.000 1.720 133 Y CB -2.616 35.823 38.460 -0.036 0.000 1.107 133 Y HN 0.377 nan 8.280 nan 0.000 0.460 134 W N 1.915 123.330 121.300 0.192 0.000 2.332 134 W HA 0.718 5.354 4.660 -0.041 0.000 0.306 134 W C 0.529 177.009 176.519 -0.065 0.000 1.149 134 W CA -0.218 57.170 57.345 0.072 0.000 1.271 134 W CB 0.688 30.124 29.460 -0.039 0.000 1.243 134 W HN 0.210 nan 8.180 nan 0.000 0.459 135 A N 4.577 127.192 122.820 -0.341 0.000 2.406 135 A HA 0.427 4.721 4.320 -0.042 0.000 0.243 135 A C -0.220 177.274 177.584 -0.150 0.000 1.082 135 A CA 0.099 51.612 52.037 -0.874 0.000 0.786 135 A CB 0.095 17.966 19.000 -1.883 0.000 1.029 135 A HN 0.697 nan 8.150 nan 0.000 0.495 136 H N -0.065 118.831 119.070 -0.290 0.000 3.029 136 H HA 0.693 5.224 4.556 -0.041 0.000 0.358 136 H C -0.978 174.190 175.328 -0.267 0.000 1.129 136 H CA -0.820 55.082 56.048 -0.243 0.000 1.230 136 H CB 0.925 30.451 29.762 -0.393 0.000 1.827 136 H HN 0.850 nan 8.280 nan 0.000 0.530 137 R N 1.892 122.194 120.500 -0.330 0.000 2.621 137 R HA 0.437 4.751 4.340 -0.042 0.000 0.284 137 R C -1.204 174.924 176.300 -0.287 0.000 0.998 137 R CA -0.445 55.416 56.100 -0.398 0.000 0.895 137 R CB 1.978 31.743 30.300 -0.891 0.000 1.195 137 R HN 0.850 nan 8.270 nan 0.000 0.450 138 T N 0.193 114.684 114.554 -0.106 0.000 2.902 138 T HA 0.616 4.940 4.350 -0.042 0.000 0.283 138 T C -0.293 174.524 174.700 0.195 0.000 1.009 138 T CA -0.686 61.424 62.100 0.017 0.000 1.051 138 T CB 1.805 70.743 68.868 0.117 0.000 0.999 138 T HN 0.241 nan 8.240 nan 0.000 0.474 139 V N 2.399 122.442 119.914 0.215 0.000 2.638 139 V HA 0.494 4.588 4.120 -0.042 0.000 0.306 139 V C -0.556 175.576 176.094 0.064 0.000 1.052 139 V CA -1.072 61.389 62.300 0.269 0.000 0.885 139 V CB 1.920 33.941 31.823 0.330 0.000 0.999 139 V HN 0.987 nan 8.190 nan 0.000 0.424 140 N N 4.163 122.942 118.700 0.132 0.000 2.439 140 N HA 0.346 5.061 4.740 -0.042 0.000 0.249 140 N C 0.309 175.642 175.510 -0.295 0.000 1.003 140 N CA -0.557 52.458 53.050 -0.057 0.000 0.942 140 N CB 1.214 39.835 38.487 0.224 0.000 1.115 140 N HN 0.803 nan 8.380 nan 0.000 0.505 141 I N 0.499 120.730 120.570 -0.564 0.000 3.904 141 I HA 0.517 4.662 4.170 -0.042 0.000 0.333 141 I C 0.671 176.423 176.117 -0.608 0.000 1.361 141 I CA -0.568 60.066 61.300 -1.109 0.000 1.116 141 I CB 0.246 37.738 38.000 -0.847 0.000 1.028 141 I HN 0.268 nan 8.210 nan 0.000 0.398 142 G N 0.199 108.834 108.800 -0.275 0.000 3.108 142 G HA2 0.291 4.226 3.960 -0.042 0.000 0.268 142 G HA3 0.291 4.226 3.960 -0.042 0.000 0.268 142 G C -0.433 174.471 174.900 0.006 0.000 1.361 142 G CA -0.257 44.788 45.100 -0.092 0.000 1.047 142 G HN 0.072 nan 8.290 nan 0.000 0.540 143 D N -0.534 119.884 120.400 0.029 0.000 2.367 143 D HA 0.082 4.696 4.640 -0.042 0.000 0.207 143 D C 0.793 177.131 176.300 0.063 0.000 1.034 143 D CA 0.521 54.549 54.000 0.047 0.000 0.861 143 D CB 0.732 41.556 40.800 0.041 0.000 0.943 143 D HN 0.673 nan 8.370 nan 0.000 0.515 144 E N 0.723 120.966 120.200 0.072 0.000 2.249 144 E HA 0.518 4.843 4.350 -0.042 0.000 0.263 144 E C -2.834 173.836 176.600 0.116 0.000 0.950 144 E CA -2.384 54.072 56.400 0.093 0.000 0.827 144 E CB 1.181 30.930 29.700 0.081 0.000 1.220 144 E HN -0.303 nan 8.360 nan 0.000 0.411 145 P HA -0.065 nan 4.420 nan 0.000 0.264 145 P C -1.285 176.098 177.300 0.138 0.000 1.183 145 P CA 0.201 63.327 63.100 0.043 0.000 0.763 145 P CB 0.086 31.731 31.700 -0.092 0.000 0.807 146 F N 5.457 125.407 119.950 -0.000 0.000 2.361 146 F HA 0.476 4.979 4.527 -0.040 0.000 0.364 146 F C -0.600 175.228 175.800 0.047 0.000 1.120 146 F CA -1.042 56.999 58.000 0.069 0.000 1.102 146 F CB -0.001 39.080 39.000 0.135 0.000 1.183 146 F HN 0.121 nan 8.300 nan 0.000 0.476 147 I N 8.185 128.578 120.570 -0.295 0.000 2.433 147 I HA 0.505 4.650 4.170 -0.042 0.000 0.292 147 I C -1.007 174.876 176.117 -0.391 0.000 1.001 147 I CA -0.874 60.191 61.300 -0.390 0.000 1.119 147 I CB 1.625 39.515 38.000 -0.183 0.000 1.289 147 I HN 0.551 nan 8.210 nan 0.000 0.438 148 F N 4.696 124.434 119.950 -0.352 0.000 2.686 148 F HA 0.739 5.238 4.527 -0.047 0.000 0.311 148 F C -1.885 173.816 175.800 -0.165 0.000 1.128 148 F CA -1.293 56.535 58.000 -0.287 0.000 0.946 148 F CB 1.340 40.149 39.000 -0.319 0.000 1.336 148 F HN 0.235 nan 8.300 nan 0.000 0.457 149 L N 2.542 123.829 121.223 0.106 0.000 2.322 149 L HA 0.918 5.232 4.340 -0.042 0.000 0.281 149 L C -0.816 176.093 176.870 0.065 0.000 1.014 149 L CA -0.801 54.086 54.840 0.077 0.000 0.815 149 L CB 1.224 43.301 42.059 0.030 0.000 1.247 149 L HN 1.014 nan 8.230 nan 0.000 0.421 150 A N 5.579 128.427 122.820 0.047 0.000 2.342 150 A HA 0.853 5.147 4.320 -0.042 0.000 0.323 150 A C -1.130 176.597 177.584 0.238 0.000 1.125 150 A CA -0.424 51.552 52.037 -0.102 0.000 0.785 150 A CB 0.808 19.535 19.000 -0.455 0.000 1.221 150 A HN 0.594 nan 8.150 nan 0.000 0.463 151 I N 2.601 123.308 120.570 0.230 0.000 2.436 151 I HA 0.556 4.700 4.170 -0.042 0.000 0.289 151 I C -1.007 175.290 176.117 0.299 0.000 1.010 151 I CA -0.309 61.132 61.300 0.236 0.000 1.098 151 I CB 1.572 39.637 38.000 0.108 0.000 1.266 151 I HN 0.619 nan 8.210 nan 0.000 0.434 152 Y N 3.919 124.260 120.300 0.069 0.000 2.544 152 Y HA 0.769 5.295 4.550 -0.041 0.000 0.342 152 Y C -3.131 172.760 175.900 -0.015 0.000 1.062 152 Y CA -3.931 54.172 58.100 0.006 0.000 1.023 152 Y CB 0.560 38.995 38.460 -0.042 0.000 1.308 152 Y HN 0.292 nan 8.280 nan 0.000 0.457 153 P HA 0.041 nan 4.420 nan 0.000 0.261 153 P C 0.423 177.698 177.300 -0.041 0.000 1.173 153 P CA 1.099 64.188 63.100 -0.019 0.000 0.760 153 P CB 0.928 32.624 31.700 -0.008 0.000 0.783 154 A N 3.892 126.675 122.820 -0.062 0.000 2.125 154 A HA -0.172 4.123 4.320 -0.042 0.000 0.219 154 A C 1.330 178.923 177.584 0.015 0.000 1.156 154 A CA 1.788 53.797 52.037 -0.045 0.000 0.671 154 A CB -0.811 18.169 19.000 -0.034 0.000 0.794 154 A HN 0.617 nan 8.150 nan 0.000 0.459 155 D N -1.268 119.138 120.400 0.009 0.000 2.368 155 D HA 0.403 5.018 4.640 -0.042 0.000 0.218 155 D C 1.262 177.561 176.300 -0.000 0.000 1.112 155 D CA 0.582 54.592 54.000 0.018 0.000 0.834 155 D CB -0.308 40.502 40.800 0.016 0.000 0.953 155 D HN 0.225 nan 8.370 nan 0.000 0.505 156 A N 0.994 123.791 122.820 -0.038 0.000 1.883 156 A HA 0.340 4.634 4.320 -0.042 0.000 0.217 156 A C 1.661 179.187 177.584 -0.097 0.000 1.186 156 A CA 1.491 53.432 52.037 -0.160 0.000 0.624 156 A CB -1.216 17.490 19.000 -0.490 0.000 0.822 156 A HN 0.817 nan 8.150 nan 0.000 0.444 157 G N -2.389 106.362 108.800 -0.080 0.000 2.855 157 G HA2 -0.026 3.909 3.960 -0.042 0.000 0.352 157 G HA3 -0.026 3.909 3.960 -0.042 0.000 0.352 157 G C -0.636 174.138 174.900 -0.209 0.000 1.415 157 G CA 0.038 45.136 45.100 -0.003 0.000 0.871 157 G HN 1.179 nan 8.290 nan 0.000 0.543 158 H N -0.216 118.836 119.070 -0.030 0.000 3.013 158 H HA 0.530 5.060 4.556 -0.043 0.000 0.326 158 H C -0.938 174.240 175.328 -0.251 0.000 0.973 158 H CA -0.300 55.581 56.048 -0.279 0.000 1.369 158 H CB 1.814 31.299 29.762 -0.461 0.000 1.598 158 H HN 0.613 nan 8.280 nan 0.000 0.518 159 D N 2.273 122.618 120.400 -0.090 0.000 2.412 159 D HA 0.122 4.736 4.640 -0.042 0.000 0.224 159 D C -0.179 176.096 176.300 -0.041 0.000 1.093 159 D CA -0.246 53.760 54.000 0.011 0.000 0.850 159 D CB 0.451 41.321 40.800 0.118 0.000 1.046 159 D HN 0.521 nan 8.370 nan 0.000 0.507 160 Y N 1.870 122.300 120.300 0.216 0.000 2.509 160 Y HA 0.208 4.733 4.550 -0.043 0.000 0.270 160 Y C 2.341 178.348 175.900 0.179 0.000 1.103 160 Y CA 0.140 58.376 58.100 0.227 0.000 1.278 160 Y CB 0.423 39.018 38.460 0.225 0.000 1.087 160 Y HN 0.545 nan 8.280 nan 0.000 0.542 161 G N 0.212 109.169 108.800 0.262 0.000 2.545 161 G HA2 -0.305 3.630 3.960 -0.042 0.000 0.217 161 G HA3 -0.305 3.630 3.960 -0.042 0.000 0.217 161 G C 1.728 176.691 174.900 0.106 0.000 1.218 161 G CA 1.962 47.158 45.100 0.160 0.000 0.787 161 G HN 0.282 nan 8.290 nan 0.000 0.571 162 T N 1.554 116.172 114.554 0.108 0.000 2.720 162 T HA -0.106 4.218 4.350 -0.042 0.000 0.268 162 T C 2.328 177.062 174.700 0.057 0.000 1.037 162 T CA 1.136 63.282 62.100 0.077 0.000 1.144 162 T CB -0.101 68.837 68.868 0.117 0.000 0.864 162 T HN 0.102 nan 8.240 nan 0.000 0.444 163 I N 1.476 122.094 120.570 0.081 0.000 2.439 163 I HA -0.009 4.136 4.170 -0.042 0.000 0.251 163 I C 2.871 178.957 176.117 -0.052 0.000 1.139 163 I CA 0.675 61.984 61.300 0.016 0.000 1.438 163 I CB -1.660 36.378 38.000 0.063 0.000 1.085 163 I HN 0.178 nan 8.210 nan 0.000 0.427 164 A N 1.479 124.270 122.820 -0.048 0.000 1.902 164 A HA -0.217 4.077 4.320 -0.042 0.000 0.217 164 A C 2.265 179.658 177.584 -0.318 0.000 1.181 164 A CA 1.871 53.711 52.037 -0.328 0.000 0.623 164 A CB -0.592 18.380 19.000 -0.046 0.000 0.818 164 A HN 0.651 nan 8.150 nan 0.000 0.443 165 E N -0.551 119.562 120.200 -0.145 0.000 2.076 165 E HA -0.092 4.232 4.350 -0.042 0.000 0.190 165 E C 1.543 178.073 176.600 -0.115 0.000 0.979 165 E CA 1.217 57.544 56.400 -0.121 0.000 0.807 165 E CB -0.173 29.480 29.700 -0.079 0.000 0.761 165 E HN 0.555 nan 8.360 nan 0.000 0.454 166 K N 0.188 120.538 120.400 -0.084 0.000 2.391 166 K HA 0.223 4.517 4.320 -0.042 0.000 0.197 166 K C 0.757 177.414 176.600 0.095 0.000 1.087 166 K CA 0.281 56.543 56.287 -0.042 0.000 1.012 166 K CB 1.388 33.821 32.500 -0.112 0.000 0.925 166 K HN 0.261 nan 8.250 nan 0.000 0.547 167 G N 1.698 110.519 108.800 0.036 0.000 2.601 167 G HA2 -0.308 3.627 3.960 -0.042 0.000 0.252 167 G HA3 -0.308 3.627 3.960 -0.042 0.000 0.252 167 G C -0.493 174.493 174.900 0.145 0.000 1.294 167 G CA -0.404 44.757 45.100 0.102 0.000 0.912 167 G HN 0.086 nan 8.290 nan 0.000 0.574 168 F N 0.615 120.548 119.950 -0.028 0.000 2.408 168 F HA 0.562 5.063 4.527 -0.043 0.000 0.325 168 F C 1.909 177.565 175.800 -0.240 0.000 1.082 168 F CA 0.308 58.229 58.000 -0.130 0.000 1.032 168 F CB 1.897 40.777 39.000 -0.200 0.000 1.259 168 F HN 0.664 nan 8.300 nan 0.000 0.503 169 S N -0.211 115.178 115.700 -0.517 0.000 2.453 169 S HA 0.072 4.517 4.470 -0.042 0.000 0.231 169 S C 0.342 174.708 174.600 -0.390 0.000 1.005 169 S CA 0.550 58.150 58.200 -1.000 0.000 0.949 169 S CB -0.322 62.081 63.200 -1.328 0.000 0.774 169 S HN 0.537 nan 8.310 nan 0.000 0.510 170 K N 0.946 121.255 120.400 -0.152 0.000 2.328 170 K HA 0.678 4.972 4.320 -0.042 0.000 0.246 170 K C -0.713 175.872 176.600 -0.024 0.000 0.955 170 K CA -0.901 55.340 56.287 -0.077 0.000 0.817 170 K CB 2.105 34.564 32.500 -0.068 0.000 1.208 170 K HN 0.367 nan 8.250 nan 0.000 0.432 171 I N -1.951 118.608 120.570 -0.018 0.000 2.740 171 I HA 0.542 4.686 4.170 -0.042 0.000 0.303 171 I C -0.712 175.395 176.117 -0.017 0.000 1.044 171 I CA -1.276 60.040 61.300 0.025 0.000 1.064 171 I CB 1.968 40.024 38.000 0.094 0.000 1.249 171 I HN 0.102 nan 8.210 nan 0.000 0.433 172 V N 5.908 125.846 119.914 0.041 0.000 2.357 172 V HA 0.548 4.643 4.120 -0.042 0.000 0.284 172 V C 0.093 176.304 176.094 0.195 0.000 1.018 172 V CA -0.360 61.943 62.300 0.004 0.000 0.841 172 V CB 0.910 32.669 31.823 -0.106 0.000 0.991 172 V HN 0.729 nan 8.190 nan 0.000 0.437 173 I N 0.875 121.506 120.570 0.102 0.000 3.145 173 I HA 0.762 4.907 4.170 -0.042 0.000 0.313 173 I C -0.636 175.458 176.117 -0.039 0.000 1.122 173 I CA -0.948 60.338 61.300 -0.024 0.000 0.987 173 I CB 2.592 40.573 38.000 -0.032 0.000 1.236 173 I HN 0.514 nan 8.210 nan 0.000 0.453 174 E N 1.922 121.965 120.200 -0.261 0.000 2.129 174 E HA 0.389 4.713 4.350 -0.042 0.000 0.268 174 E C -1.365 175.179 176.600 -0.093 0.000 0.900 174 E CA -0.452 55.872 56.400 -0.127 0.000 0.755 174 E CB 1.365 30.939 29.700 -0.211 0.000 1.117 174 E HN 0.623 nan 8.360 nan 0.000 0.410 175 E N 3.467 123.645 120.200 -0.037 0.000 2.185 175 E HA 0.243 4.567 4.350 -0.042 0.000 0.261 175 E C -1.026 175.566 176.600 -0.014 0.000 0.879 175 E CA -0.557 55.826 56.400 -0.029 0.000 0.756 175 E CB 1.026 30.713 29.700 -0.022 0.000 1.152 175 E HN 0.645 nan 8.360 nan 0.000 0.416 176 N N 2.257 120.949 118.700 -0.014 0.000 2.756 176 N HA -0.237 4.478 4.740 -0.042 0.000 0.248 176 N C 0.599 176.110 175.510 0.003 0.000 1.062 176 N CA 0.206 53.252 53.050 -0.005 0.000 0.696 176 N CB -0.911 37.574 38.487 -0.004 0.000 0.946 176 N HN 0.934 nan 8.380 nan 0.000 0.548 177 G N -0.433 108.371 108.800 0.006 0.000 2.186 177 G HA2 -0.381 3.554 3.960 -0.042 0.000 0.266 177 G HA3 -0.381 3.554 3.960 -0.042 0.000 0.266 177 G C -0.112 174.812 174.900 0.039 0.000 0.982 177 G CA 1.168 46.282 45.100 0.023 0.000 0.670 177 G HN 0.881 nan 8.290 nan 0.000 0.533 178 E N -0.665 119.556 120.200 0.035 0.000 2.256 178 E HA 0.642 4.967 4.350 -0.042 0.000 0.267 178 E C -0.536 176.100 176.600 0.061 0.000 0.892 178 E CA -1.220 55.204 56.400 0.040 0.000 0.775 178 E CB 2.441 32.151 29.700 0.016 0.000 1.207 178 E HN 0.169 nan 8.360 nan 0.000 0.420 179 V N 2.851 122.806 119.914 0.067 0.000 2.432 179 V HA 0.232 4.326 4.120 -0.042 0.000 0.271 179 V C -0.100 175.977 176.094 -0.030 0.000 1.046 179 V CA -0.321 62.032 62.300 0.089 0.000 0.945 179 V CB 0.265 32.110 31.823 0.036 0.000 0.992 179 V HN 0.598 nan 8.190 nan 0.000 0.471 180 K N 3.630 124.006 120.400 -0.040 0.000 2.259 180 K HA 0.680 4.975 4.320 -0.042 0.000 0.252 180 K C -1.239 175.248 176.600 -0.189 0.000 0.936 180 K CA -0.816 55.408 56.287 -0.106 0.000 0.810 180 K CB 2.634 35.099 32.500 -0.059 0.000 1.143 180 K HN 0.395 nan 8.250 nan 0.000 0.427 181 V N 3.932 123.690 119.914 -0.260 0.000 2.294 181 V HA 0.206 4.300 4.120 -0.042 0.000 0.272 181 V C -0.065 175.938 176.094 -0.152 0.000 1.027 181 V CA -0.692 61.431 62.300 -0.295 0.000 0.823 181 V CB 0.621 32.167 31.823 -0.462 0.000 1.030 181 V HN 0.583 nan 8.190 nan 0.000 0.457 182 V N 0.910 120.763 119.914 -0.102 0.000 3.103 182 V HA 0.719 4.813 4.120 -0.042 0.000 0.318 182 V C -0.261 175.806 176.094 -0.045 0.000 1.114 182 V CA -1.082 61.184 62.300 -0.058 0.000 1.020 182 V CB 2.039 33.842 31.823 -0.034 0.000 1.085 182 V HN 0.532 nan 8.190 nan 0.000 0.446 183 D N 2.202 122.584 120.400 -0.031 0.000 2.423 183 D HA 0.140 4.754 4.640 -0.042 0.000 0.238 183 D C -0.164 176.141 176.300 0.007 0.000 1.142 183 D CA 0.497 54.480 54.000 -0.029 0.000 0.884 183 D CB 0.245 41.040 40.800 -0.008 0.000 1.199 183 D HN 0.715 nan 8.370 nan 0.000 0.438 184 N N 2.061 120.770 118.700 0.015 0.000 2.406 184 N HA 0.115 4.830 4.740 -0.042 0.000 0.251 184 N C -1.770 173.834 175.510 0.156 0.000 1.069 184 N CA -1.873 51.233 53.050 0.093 0.000 0.947 184 N CB 1.221 39.782 38.487 0.122 0.000 1.111 184 N HN 0.050 nan 8.380 nan 0.000 0.497 185 P HA -0.080 nan 4.420 nan 0.000 0.218 185 P C 0.516 177.890 177.300 0.123 0.000 1.149 185 P CA 0.999 64.166 63.100 0.113 0.000 0.817 185 P CB 0.448 32.195 31.700 0.079 0.000 0.785 186 R N -2.133 118.446 120.500 0.132 0.000 2.313 186 R HA 0.050 4.365 4.340 -0.042 0.000 0.199 186 R C 1.200 177.584 176.300 0.139 0.000 0.958 186 R CA -0.072 56.092 56.100 0.106 0.000 1.047 186 R CB -0.179 30.173 30.300 0.087 0.000 0.955 186 R HN 0.362 nan 8.270 nan 0.000 0.481 187 W N 0.000 121.302 121.300 0.003 0.000 2.388 187 W HA 0.000 4.635 4.660 -0.042 0.000 0.303 187 W CA 0.000 57.341 57.345 -0.007 0.000 1.226 187 W CB 0.000 29.461 29.460 0.001 0.000 1.126 187 W HN 0.000 nan 8.180 nan 0.000 0.535