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 1u1q_1_A DATA FIRST_RESID 8 DATA SEQUENCE KEPEQLRKLF IGGLSFETTD ESLRSHFEQW GTLTDCVVMR DPNTKRSRGF DATA SEQUENCE GFVTYATVEE VDAAMNARPH KVDGRVVEPK RAVSREDSQR PGAHLTVKKI DATA SEQUENCE FVGGIKEDTE EHHLRDYFEQ YGKIEVIEIM TDRGSGKKRG FAFVTFDDHD DATA SEQUENCE SVDKIVIQKY HTVNGHNCEV RKALSKQEMA SAS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.617 176.600 0.029 0.000 0.988 8 K CA 0.000 56.303 56.287 0.027 0.000 0.838 8 K CB 0.000 32.519 32.500 0.031 0.000 1.064 9 E N 2.154 122.375 120.200 0.035 0.000 2.373 9 E HA 0.239 4.589 4.350 -0.000 0.000 0.263 9 E C -2.404 174.217 176.600 0.036 0.000 1.073 9 E CA -1.826 54.597 56.400 0.038 0.000 0.894 9 E CB 0.210 29.937 29.700 0.046 0.000 1.008 9 E HN 0.170 nan 8.360 nan 0.000 0.420 10 P HA -0.091 nan 4.420 nan 0.000 0.268 10 P C 0.427 177.745 177.300 0.029 0.000 1.205 10 P CA 0.159 63.275 63.100 0.027 0.000 0.771 10 P CB 0.639 32.353 31.700 0.024 0.000 0.858 11 E N 2.400 122.611 120.200 0.018 0.000 2.130 11 E HA -0.320 4.030 4.350 -0.000 0.000 0.196 11 E C 1.470 178.080 176.600 0.017 0.000 0.998 11 E CA 1.618 58.026 56.400 0.014 0.000 0.806 11 E CB 0.051 29.747 29.700 -0.007 0.000 0.738 11 E HN 0.343 nan 8.360 nan 0.000 0.459 12 Q N 0.504 120.312 119.800 0.013 0.000 2.135 12 Q HA -0.085 4.255 4.340 -0.000 0.000 0.204 12 Q C 2.149 178.178 176.000 0.048 0.000 0.981 12 Q CA 1.378 57.193 55.803 0.020 0.000 0.856 12 Q CB -0.203 28.544 28.738 0.015 0.000 0.902 12 Q HN 0.386 nan 8.270 nan 0.000 0.425 13 L N -0.537 120.718 121.223 0.053 0.000 2.554 13 L HA 0.084 4.424 4.340 -0.000 0.000 0.226 13 L C 1.561 178.483 176.870 0.086 0.000 1.137 13 L CA 0.359 55.240 54.840 0.069 0.000 0.863 13 L CB -0.038 42.059 42.059 0.063 0.000 0.985 13 L HN 0.072 nan 8.230 nan 0.000 0.451 14 R N 0.001 120.552 120.500 0.085 0.000 2.359 14 R HA 0.111 4.451 4.340 -0.000 0.000 0.231 14 R C 0.383 176.762 176.300 0.132 0.000 0.913 14 R CA -0.009 56.161 56.100 0.118 0.000 1.075 14 R CB 0.373 30.734 30.300 0.102 0.000 1.087 14 R HN 0.092 nan 8.270 nan 0.000 0.515 15 K N 1.060 121.527 120.400 0.112 0.000 2.259 15 K HA 0.429 4.749 4.320 -0.000 0.000 0.252 15 K C -1.185 175.512 176.600 0.162 0.000 0.936 15 K CA -0.505 55.852 56.287 0.117 0.000 0.810 15 K CB 1.248 33.806 32.500 0.097 0.000 1.143 15 K HN -0.094 nan 8.250 nan 0.000 0.427 16 L N 4.188 125.497 121.223 0.143 0.000 2.362 16 L HA 0.485 4.824 4.340 -0.000 0.000 0.271 16 L C -0.537 176.427 176.870 0.156 0.000 1.002 16 L CA -1.172 53.741 54.840 0.122 0.000 0.818 16 L CB 1.477 43.508 42.059 -0.046 0.000 1.298 16 L HN 0.633 nan 8.230 nan 0.000 0.420 17 F N 4.403 124.332 119.950 -0.034 0.000 2.412 17 F HA 0.467 4.994 4.527 -0.000 0.000 0.348 17 F C -0.388 175.219 175.800 -0.322 0.000 1.102 17 F CA -0.394 57.383 58.000 -0.372 0.000 1.196 17 F CB 0.629 39.471 39.000 -0.265 0.000 1.144 17 F HN 0.130 nan 8.300 nan 0.000 0.541 18 I N 6.415 126.381 120.570 -1.007 0.000 2.382 18 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 18 I C 0.476 176.064 176.117 -0.883 0.000 1.007 18 I CA -0.368 60.535 61.300 -0.662 0.000 1.142 18 I CB 0.451 38.196 38.000 -0.424 0.000 1.289 18 I HN 0.753 nan 8.210 nan 0.000 0.453 19 G N 2.900 111.339 108.800 -0.603 0.000 2.491 19 G HA2 0.531 4.491 3.960 -0.000 0.000 0.327 19 G HA3 0.531 4.491 3.960 -0.000 0.000 0.327 19 G C 0.617 175.453 174.900 -0.106 0.000 1.189 19 G CA -0.260 44.618 45.100 -0.371 0.000 0.956 19 G HN 0.972 nan 8.290 nan 0.000 0.491 20 G N -1.224 107.561 108.800 -0.024 0.000 2.273 20 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.280 20 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.280 20 G C 0.194 175.083 174.900 -0.018 0.000 1.047 20 G CA 0.025 45.128 45.100 0.005 0.000 0.869 20 G HN 0.583 nan 8.290 nan 0.000 0.502 21 L N 0.717 121.914 121.223 -0.042 0.000 2.426 21 L HA 0.530 4.870 4.340 -0.000 0.000 0.271 21 L C 1.415 178.257 176.870 -0.047 0.000 1.169 21 L CA 0.132 54.933 54.840 -0.064 0.000 0.836 21 L CB 1.137 43.142 42.059 -0.091 0.000 1.112 21 L HN 0.395 nan 8.230 nan 0.000 0.465 22 S N 2.246 117.883 115.700 -0.106 0.000 2.563 22 S HA -0.022 4.447 4.470 -0.000 0.000 0.284 22 S C 1.502 175.995 174.600 -0.178 0.000 1.331 22 S CA -0.122 57.962 58.200 -0.193 0.000 1.047 22 S CB 0.127 63.077 63.200 -0.416 0.000 0.859 22 S HN 0.386 nan 8.310 nan 0.000 0.514 23 F N 2.112 122.053 119.950 -0.016 0.000 2.236 23 F HA -0.008 4.519 4.527 -0.001 0.000 0.302 23 F C 1.713 177.500 175.800 -0.020 0.000 1.073 23 F CA 1.285 59.275 58.000 -0.017 0.000 1.336 23 F CB -0.693 38.301 39.000 -0.009 0.000 1.040 23 F HN 0.776 nan 8.300 nan 0.000 0.507 24 E N 0.639 120.524 120.200 -0.525 0.000 2.451 24 E HA 0.139 4.489 4.350 -0.000 0.000 0.194 24 E C -0.250 176.230 176.600 -0.201 0.000 1.027 24 E CA -0.240 55.979 56.400 -0.302 0.000 0.914 24 E CB -0.209 29.220 29.700 -0.453 0.000 1.054 24 E HN 0.226 nan 8.360 nan 0.000 0.461 25 T N 1.315 115.765 114.554 -0.173 0.000 2.889 25 T HA 0.312 4.662 4.350 -0.000 0.000 0.291 25 T C -0.005 174.651 174.700 -0.073 0.000 0.995 25 T CA -0.037 61.994 62.100 -0.116 0.000 1.092 25 T CB 1.560 70.363 68.868 -0.108 0.000 0.954 25 T HN 0.355 nan 8.240 nan 0.000 0.506 26 T N -0.841 113.683 114.554 -0.049 0.000 2.864 26 T HA 0.392 4.742 4.350 -0.000 0.000 0.289 26 T C 0.495 175.181 174.700 -0.022 0.000 1.082 26 T CA -0.900 61.179 62.100 -0.035 0.000 1.009 26 T CB 1.286 70.140 68.868 -0.023 0.000 1.234 26 T HN 0.260 nan 8.240 nan 0.000 0.526 27 D N 0.494 120.881 120.400 -0.021 0.000 2.149 27 D HA -0.132 4.507 4.640 -0.000 0.000 0.194 27 D C 1.933 178.238 176.300 0.009 0.000 1.001 27 D CA 1.412 55.406 54.000 -0.009 0.000 0.849 27 D CB -0.006 40.787 40.800 -0.011 0.000 0.939 27 D HN 0.612 nan 8.370 nan 0.000 0.449 28 E N 0.360 120.564 120.200 0.006 0.000 2.072 28 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 28 E C 2.254 178.870 176.600 0.027 0.000 0.985 28 E CA 1.094 57.503 56.400 0.014 0.000 0.801 28 E CB -0.360 29.343 29.700 0.006 0.000 0.750 28 E HN 0.386 nan 8.360 nan 0.000 0.452 29 S N 1.065 116.776 115.700 0.018 0.000 2.406 29 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 29 S C 2.108 176.750 174.600 0.070 0.000 1.020 29 S CA 0.610 58.825 58.200 0.025 0.000 0.965 29 S CB -0.389 62.806 63.200 -0.008 0.000 0.798 29 S HN 0.126 nan 8.310 nan 0.000 0.488 30 L N 2.237 123.507 121.223 0.078 0.000 2.017 30 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 30 L C 2.762 179.786 176.870 0.256 0.000 1.073 30 L CA 1.929 56.874 54.840 0.176 0.000 0.745 30 L CB -0.725 41.401 42.059 0.111 0.000 0.894 30 L HN 0.329 nan 8.230 nan 0.000 0.432 31 R N -1.152 119.439 120.500 0.151 0.000 2.081 31 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 31 R C 2.476 178.852 176.300 0.127 0.000 1.131 31 R CA 1.606 57.787 56.100 0.135 0.000 0.960 31 R CB -0.555 29.782 30.300 0.062 0.000 0.856 31 R HN 0.495 nan 8.270 nan 0.000 0.436 32 S N -0.385 115.368 115.700 0.089 0.000 2.374 32 S HA -0.255 4.215 4.470 -0.000 0.000 0.227 32 S C 1.831 176.457 174.600 0.042 0.000 1.037 32 S CA 1.936 60.167 58.200 0.051 0.000 1.024 32 S CB -0.380 62.845 63.200 0.041 0.000 0.861 32 S HN 0.668 nan 8.310 nan 0.000 0.456 33 H N -0.621 118.456 119.070 0.012 0.000 2.307 33 H HA 0.106 4.662 4.556 -0.000 0.000 0.303 33 H C 1.571 176.920 175.328 0.035 0.000 1.073 33 H CA 2.098 58.111 56.048 -0.058 0.000 1.338 33 H CB -0.517 29.113 29.762 -0.220 0.000 1.389 33 H HN 0.470 nan 8.280 nan 0.000 0.503 34 F N 1.193 121.287 119.950 0.239 0.000 2.456 34 F HA 0.027 4.553 4.527 -0.001 0.000 0.298 34 F C 2.098 178.120 175.800 0.370 0.000 1.104 34 F CA 0.787 59.010 58.000 0.372 0.000 1.435 34 F CB -0.083 39.064 39.000 0.245 0.000 1.078 34 F HN 0.315 nan 8.300 nan 0.000 0.546 35 E N -0.028 120.346 120.200 0.290 0.000 2.401 35 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 35 E C 1.737 178.378 176.600 0.067 0.000 1.023 35 E CA 0.549 57.066 56.400 0.194 0.000 0.859 35 E CB -0.308 29.441 29.700 0.081 0.000 0.780 35 E HN 0.609 nan 8.360 nan 0.000 0.523 36 Q N -0.692 119.022 119.800 -0.144 0.000 2.364 36 Q HA -0.109 4.231 4.340 -0.000 0.000 0.207 36 Q C 1.245 176.847 176.000 -0.663 0.000 0.970 36 Q CA 0.737 56.190 55.803 -0.584 0.000 0.888 36 Q CB 0.130 28.124 28.738 -1.240 0.000 0.951 36 Q HN 0.470 nan 8.270 nan 0.000 0.469 37 W N -0.172 121.201 121.300 0.122 0.000 3.127 37 W HA 0.389 5.049 4.660 0.000 0.000 0.344 37 W C 0.581 177.089 176.519 -0.018 0.000 1.151 37 W CA 0.646 58.011 57.345 0.034 0.000 1.765 37 W CB 1.128 30.587 29.460 -0.001 0.000 1.085 37 W HN 0.082 nan 8.180 nan 0.000 0.596 38 G N -0.130 108.858 108.800 0.314 0.000 2.327 38 G HA2 0.071 4.031 3.960 -0.000 0.000 0.291 38 G HA3 0.071 4.031 3.960 -0.000 0.000 0.291 38 G C -1.164 173.961 174.900 0.375 0.000 1.290 38 G CA -0.910 44.361 45.100 0.286 0.000 0.857 38 G HN -0.296 nan 8.290 nan 0.000 0.520 39 T N 1.378 116.106 114.554 0.290 0.000 2.779 39 T HA 0.463 4.813 4.350 -0.000 0.000 0.296 39 T C 0.509 175.313 174.700 0.174 0.000 0.938 39 T CA 0.179 62.391 62.100 0.188 0.000 1.119 39 T CB 0.346 69.288 68.868 0.124 0.000 0.891 39 T HN 0.419 nan 8.240 nan 0.000 0.526 40 L N 4.019 125.273 121.223 0.052 0.000 2.265 40 L HA 0.286 4.626 4.340 -0.000 0.000 0.288 40 L C 1.813 178.660 176.870 -0.038 0.000 1.058 40 L CA -0.504 54.285 54.840 -0.085 0.000 0.809 40 L CB 1.150 43.143 42.059 -0.110 0.000 1.179 40 L HN 0.820 nan 8.230 nan 0.000 0.429 41 T N -2.567 111.960 114.554 -0.046 0.000 3.044 41 T HA 0.126 4.476 4.350 -0.000 0.000 0.250 41 T C 0.174 174.855 174.700 -0.032 0.000 1.081 41 T CA -0.072 62.017 62.100 -0.019 0.000 1.040 41 T CB 0.180 69.049 68.868 0.001 0.000 0.962 41 T HN 0.501 nan 8.240 nan 0.000 0.506 42 D N -0.820 119.545 120.400 -0.058 0.000 2.706 42 D HA 0.465 5.105 4.640 -0.000 0.000 0.225 42 D C -1.996 174.268 176.300 -0.061 0.000 1.241 42 D CA -0.601 53.371 54.000 -0.046 0.000 0.784 42 D CB 1.888 42.664 40.800 -0.040 0.000 1.521 42 D HN 0.158 nan 8.370 nan 0.000 0.461 43 C N 3.470 122.751 119.300 -0.031 0.000 3.018 43 C HA 0.696 5.156 4.460 -0.000 0.000 0.413 43 C C -1.967 173.020 174.990 -0.006 0.000 1.015 43 C CA -0.344 58.658 59.018 -0.027 0.000 1.233 43 C CB -0.210 27.516 27.740 -0.024 0.000 1.630 43 C HN 0.485 nan 8.230 nan 0.000 0.532 44 V N 6.982 126.900 119.914 0.007 0.000 2.969 44 V HA 0.756 4.876 4.120 -0.000 0.000 0.304 44 V C -1.148 174.919 176.094 -0.044 0.000 1.192 44 V CA -0.277 62.022 62.300 -0.002 0.000 0.962 44 V CB 2.483 34.322 31.823 0.027 0.000 1.045 44 V HN 0.791 nan 8.190 nan 0.000 0.428 45 V N 7.292 127.152 119.914 -0.090 0.000 2.394 45 V HA 0.510 4.630 4.120 -0.000 0.000 0.282 45 V C 0.200 176.159 176.094 -0.225 0.000 1.031 45 V CA -0.669 61.523 62.300 -0.179 0.000 0.881 45 V CB 1.611 33.351 31.823 -0.137 0.000 0.982 45 V HN 0.828 nan 8.190 nan 0.000 0.451 46 M N 5.433 124.773 119.600 -0.433 0.000 2.211 46 M HA 0.500 4.979 4.480 -0.000 0.000 0.356 46 M C -0.009 176.092 176.300 -0.332 0.000 1.216 46 M CA 0.293 55.328 55.300 -0.441 0.000 1.134 46 M CB 0.292 32.379 32.600 -0.855 0.000 1.564 46 M HN 0.553 nan 8.290 nan 0.000 0.463 47 R N 0.540 120.939 120.500 -0.168 0.000 2.750 47 R HA 0.327 4.666 4.340 -0.000 0.000 0.281 47 R C -0.589 175.689 176.300 -0.038 0.000 0.972 47 R CA -0.955 55.090 56.100 -0.092 0.000 0.912 47 R CB 1.940 32.204 30.300 -0.060 0.000 1.187 47 R HN 0.641 nan 8.270 nan 0.000 0.464 48 D N 3.196 123.589 120.400 -0.011 0.000 2.450 48 D HA 0.006 4.646 4.640 -0.000 0.000 0.247 48 D C -1.592 174.713 176.300 0.008 0.000 1.162 48 D CA -1.349 52.660 54.000 0.015 0.000 0.879 48 D CB 1.368 42.181 40.800 0.022 0.000 1.163 48 D HN 0.155 nan 8.370 nan 0.000 0.472 49 P HA -0.138 nan 4.420 nan 0.000 0.216 49 P C 0.947 178.252 177.300 0.009 0.000 1.153 49 P CA 1.048 64.154 63.100 0.010 0.000 0.858 49 P CB 0.274 31.984 31.700 0.016 0.000 0.789 50 N N -1.270 117.437 118.700 0.012 0.000 2.051 50 N HA -0.105 4.635 4.740 -0.000 0.000 0.192 50 N C 1.491 177.005 175.510 0.008 0.000 1.049 50 N CA 2.133 55.189 53.050 0.010 0.000 0.845 50 N CB -0.854 37.641 38.487 0.013 0.000 1.031 50 N HN 0.117 nan 8.380 nan 0.000 0.425 51 T N -2.092 112.467 114.554 0.009 0.000 3.129 51 T HA 0.174 4.523 4.350 -0.000 0.000 0.251 51 T C 0.412 175.115 174.700 0.005 0.000 1.117 51 T CA -0.037 62.068 62.100 0.007 0.000 1.034 51 T CB -0.019 68.855 68.868 0.009 0.000 0.968 51 T HN 0.067 nan 8.240 nan 0.000 0.526 52 K N 0.028 120.430 120.400 0.003 0.000 3.086 52 K HA -0.159 4.161 4.320 -0.000 0.000 0.288 52 K C 0.431 177.030 176.600 -0.003 0.000 1.127 52 K CA 0.589 56.874 56.287 -0.002 0.000 0.854 52 K CB -1.314 31.186 32.500 -0.001 0.000 1.213 52 K HN 0.455 nan 8.250 nan 0.000 0.456 53 R N 1.430 121.931 120.500 0.002 0.000 2.582 53 R HA 0.165 4.505 4.340 -0.000 0.000 0.271 53 R C 0.179 176.476 176.300 -0.005 0.000 1.078 53 R CA 0.098 56.202 56.100 0.008 0.000 1.127 53 R CB 1.020 31.330 30.300 0.016 0.000 1.038 53 R HN 0.153 nan 8.270 nan 0.000 0.500 54 S N 1.487 117.187 115.700 -0.001 0.000 2.562 54 S HA 0.061 4.531 4.470 -0.000 0.000 0.281 54 S C 0.966 175.552 174.600 -0.023 0.000 1.333 54 S CA 0.013 58.192 58.200 -0.034 0.000 1.052 54 S CB 0.452 63.645 63.200 -0.011 0.000 0.884 54 S HN 0.549 nan 8.310 nan 0.000 0.506 55 R N 2.818 123.264 120.500 -0.089 0.000 2.317 55 R HA 0.176 4.515 4.340 -0.000 0.000 0.208 55 R C 1.534 177.897 176.300 0.105 0.000 0.914 55 R CA 0.525 56.629 56.100 0.007 0.000 1.060 55 R CB -0.170 30.118 30.300 -0.021 0.000 1.015 55 R HN 0.999 nan 8.270 nan 0.000 0.498 56 G N 1.547 110.352 108.800 0.009 0.000 2.143 56 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 56 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 56 G C -0.085 174.870 174.900 0.092 0.000 0.991 56 G CA 0.611 45.752 45.100 0.067 0.000 0.689 56 G HN 0.437 nan 8.290 nan 0.000 0.522 57 F N -2.429 117.412 119.950 -0.183 0.000 2.713 57 F HA 0.820 5.347 4.527 0.000 0.000 0.311 57 F C 0.166 175.713 175.800 -0.421 0.000 1.141 57 F CA -0.541 57.212 58.000 -0.412 0.000 0.939 57 F CB 0.891 39.592 39.000 -0.497 0.000 1.325 57 F HN 0.789 nan 8.300 nan 0.000 0.453 58 G N 0.244 108.713 108.800 -0.552 0.000 2.706 58 G HA2 0.683 4.643 3.960 -0.000 0.000 0.307 58 G HA3 0.683 4.643 3.960 -0.000 0.000 0.307 58 G C -2.522 171.949 174.900 -0.715 0.000 1.307 58 G CA -0.980 43.826 45.100 -0.490 0.000 0.790 58 G HN 0.650 nan 8.290 nan 0.000 0.503 59 F N -0.572 119.292 119.950 -0.143 0.000 2.599 59 F HA 0.658 5.184 4.527 -0.000 0.000 0.311 59 F C 0.119 175.805 175.800 -0.190 0.000 1.076 59 F CA -0.860 57.063 58.000 -0.129 0.000 0.937 59 F CB 2.663 41.645 39.000 -0.031 0.000 1.282 59 F HN 0.450 nan 8.300 nan 0.000 0.460 60 V N -1.068 118.795 119.914 -0.084 0.000 2.735 60 V HA 0.899 5.018 4.120 -0.000 0.000 0.310 60 V C -0.847 175.122 176.094 -0.208 0.000 1.061 60 V CA -0.444 61.715 62.300 -0.236 0.000 0.913 60 V CB 1.558 33.078 31.823 -0.505 0.000 1.005 60 V HN 0.750 nan 8.190 nan 0.000 0.428 61 T N 4.122 118.535 114.554 -0.236 0.000 2.848 61 T HA 0.657 5.006 4.350 -0.000 0.000 0.285 61 T C -1.047 173.511 174.700 -0.236 0.000 0.995 61 T CA -0.134 61.881 62.100 -0.142 0.000 0.970 61 T CB 1.160 69.996 68.868 -0.053 0.000 0.976 61 T HN 0.658 nan 8.240 nan 0.000 0.441 62 Y N 0.491 120.816 120.300 0.041 0.000 2.458 62 Y HA 0.530 5.080 4.550 -0.000 0.000 0.322 62 Y C 1.550 177.478 175.900 0.046 0.000 1.259 62 Y CA -0.907 57.227 58.100 0.057 0.000 1.302 62 Y CB 0.855 39.358 38.460 0.072 0.000 1.314 62 Y HN 0.750 nan 8.280 nan 0.000 0.509 63 A N 0.122 123.082 122.820 0.232 0.000 2.119 63 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 63 A C 0.659 178.315 177.584 0.121 0.000 1.153 63 A CA 1.471 53.588 52.037 0.134 0.000 0.692 63 A CB -0.676 18.389 19.000 0.107 0.000 0.799 63 A HN 0.673 nan 8.150 nan 0.000 0.458 64 T N -5.707 108.936 114.554 0.149 0.000 2.900 64 T HA 0.429 4.779 4.350 -0.000 0.000 0.303 64 T C 0.559 175.319 174.700 0.099 0.000 1.142 64 T CA -0.001 62.158 62.100 0.099 0.000 1.007 64 T CB 1.444 70.352 68.868 0.066 0.000 1.156 64 T HN 0.036 nan 8.240 nan 0.000 0.490 65 V N 1.373 121.331 119.914 0.072 0.000 2.594 65 V HA -0.113 4.007 4.120 -0.000 0.000 0.253 65 V C 2.733 178.842 176.094 0.024 0.000 1.069 65 V CA 2.290 64.626 62.300 0.061 0.000 1.082 65 V CB -0.885 30.970 31.823 0.054 0.000 0.680 65 V HN 1.067 nan 8.190 nan 0.000 0.469 66 E N 0.369 120.577 120.200 0.013 0.000 2.110 66 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 66 E C 2.115 178.685 176.600 -0.050 0.000 0.988 66 E CA 1.559 57.954 56.400 -0.009 0.000 0.804 66 E CB -0.013 29.688 29.700 0.001 0.000 0.745 66 E HN 0.739 nan 8.360 nan 0.000 0.458 67 E N -0.113 120.035 120.200 -0.086 0.000 2.072 67 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 67 E C 2.206 178.502 176.600 -0.506 0.000 0.985 67 E CA 1.152 57.386 56.400 -0.277 0.000 0.801 67 E CB 0.147 29.677 29.700 -0.283 0.000 0.750 67 E HN 0.120 nan 8.360 nan 0.000 0.452 68 V N 2.081 121.830 119.914 -0.276 0.000 2.324 68 V HA -0.288 3.831 4.120 -0.000 0.000 0.250 68 V C 1.681 177.715 176.094 -0.099 0.000 1.060 68 V CA 2.047 64.279 62.300 -0.113 0.000 1.042 68 V CB -0.466 31.413 31.823 0.094 0.000 0.650 68 V HN 0.225 nan 8.190 nan 0.000 0.450 69 D N 0.176 120.538 120.400 -0.064 0.000 2.144 69 D HA -0.108 4.531 4.640 -0.000 0.000 0.199 69 D C 2.239 178.507 176.300 -0.054 0.000 0.984 69 D CA 1.602 55.579 54.000 -0.038 0.000 0.834 69 D CB -0.368 40.420 40.800 -0.019 0.000 0.955 69 D HN 0.443 nan 8.370 nan 0.000 0.465 70 A N 1.128 123.908 122.820 -0.067 0.000 1.883 70 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 70 A C 2.338 179.849 177.584 -0.122 0.000 1.186 70 A CA 2.464 54.494 52.037 -0.012 0.000 0.624 70 A CB -0.846 18.197 19.000 0.071 0.000 0.822 70 A HN 0.241 nan 8.150 nan 0.000 0.444 71 A N -1.152 121.534 122.820 -0.224 0.000 1.933 71 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 71 A C 2.127 179.634 177.584 -0.128 0.000 1.175 71 A CA 1.997 53.813 52.037 -0.369 0.000 0.628 71 A CB -0.446 18.489 19.000 -0.109 0.000 0.814 71 A HN 0.435 nan 8.150 nan 0.000 0.444 72 M N 0.044 119.609 119.600 -0.057 0.000 2.394 72 M HA -0.011 4.469 4.480 -0.000 0.000 0.264 72 M C 0.988 177.272 176.300 -0.027 0.000 1.073 72 M CA 0.804 56.106 55.300 0.003 0.000 1.111 72 M CB -1.324 31.274 32.600 -0.004 0.000 1.401 72 M HN 0.342 nan 8.290 nan 0.000 0.448 73 N N 0.777 119.442 118.700 -0.059 0.000 2.515 73 N HA 0.038 4.778 4.740 -0.000 0.000 0.185 73 N C 1.145 176.611 175.510 -0.074 0.000 1.109 73 N CA 0.666 53.689 53.050 -0.045 0.000 0.903 73 N CB 0.022 38.500 38.487 -0.015 0.000 0.969 73 N HN 0.287 nan 8.380 nan 0.000 0.450 74 A N 0.222 122.935 122.820 -0.178 0.000 2.379 74 A HA 0.181 4.501 4.320 -0.000 0.000 0.236 74 A C 0.776 178.073 177.584 -0.479 0.000 1.272 74 A CA -0.299 51.558 52.037 -0.300 0.000 0.886 74 A CB 0.072 18.730 19.000 -0.570 0.000 0.962 74 A HN 0.058 nan 8.150 nan 0.000 0.504 75 R N 1.495 121.837 120.500 -0.263 0.000 2.694 75 R HA 0.294 4.634 4.340 -0.000 0.000 0.268 75 R C -2.021 174.199 176.300 -0.132 0.000 1.061 75 R CA -1.012 54.978 56.100 -0.182 0.000 1.133 75 R CB 0.091 30.405 30.300 0.024 0.000 1.020 75 R HN 0.311 nan 8.270 nan 0.000 0.475 76 P HA 0.108 nan 4.420 nan 0.000 0.277 76 P C -1.073 176.122 177.300 -0.176 0.000 1.240 76 P CA -0.108 62.954 63.100 -0.064 0.000 0.798 76 P CB 0.934 32.628 31.700 -0.011 0.000 0.979 77 H N 1.224 120.292 119.070 -0.003 0.000 2.476 77 H HA 0.312 4.868 4.556 -0.000 0.000 0.328 77 H C -0.042 175.203 175.328 -0.139 0.000 1.073 77 H CA -0.381 55.636 56.048 -0.052 0.000 1.229 77 H CB 2.130 31.881 29.762 -0.018 0.000 1.432 77 H HN 0.406 nan 8.280 nan 0.000 0.477 78 K N 3.250 123.584 120.400 -0.110 0.000 2.358 78 K HA 0.417 4.736 4.320 -0.000 0.000 0.260 78 K C -1.411 174.987 176.600 -0.337 0.000 0.956 78 K CA -0.639 55.562 56.287 -0.143 0.000 0.834 78 K CB 1.033 33.497 32.500 -0.059 0.000 1.102 78 K HN 0.256 nan 8.250 nan 0.000 0.431 79 V N 4.242 123.977 119.914 -0.298 0.000 2.444 79 V HA 0.181 4.300 4.120 -0.000 0.000 0.294 79 V C -0.551 175.441 176.094 -0.169 0.000 1.022 79 V CA -0.738 61.378 62.300 -0.306 0.000 0.850 79 V CB 1.555 33.209 31.823 -0.283 0.000 0.992 79 V HN 0.998 nan 8.190 nan 0.000 0.426 80 D N 4.219 124.542 120.400 -0.128 0.000 2.689 80 D HA -0.196 4.443 4.640 -0.000 0.000 0.237 80 D C 1.332 177.556 176.300 -0.127 0.000 1.148 80 D CA 1.640 55.566 54.000 -0.123 0.000 0.656 80 D CB -0.978 39.723 40.800 -0.165 0.000 1.050 80 D HN 1.467 nan 8.370 nan 0.000 0.426 81 G N -0.146 108.600 108.800 -0.090 0.000 2.162 81 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.260 81 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.260 81 G C 0.349 175.212 174.900 -0.061 0.000 0.976 81 G CA 0.662 45.723 45.100 -0.065 0.000 0.655 81 G HN 0.663 nan 8.290 nan 0.000 0.533 82 R N -0.214 120.238 120.500 -0.081 0.000 2.621 82 R HA 0.577 4.916 4.340 -0.000 0.000 0.292 82 R C -0.097 176.172 176.300 -0.052 0.000 0.969 82 R CA -0.728 55.338 56.100 -0.056 0.000 0.887 82 R CB 1.697 31.961 30.300 -0.060 0.000 1.180 82 R HN 0.063 nan 8.270 nan 0.000 0.450 83 V N 5.761 125.662 119.914 -0.023 0.000 2.479 83 V HA 0.080 4.199 4.120 -0.000 0.000 0.281 83 V C 0.698 176.793 176.094 0.003 0.000 1.031 83 V CA -0.104 62.192 62.300 -0.007 0.000 1.038 83 V CB 0.801 32.629 31.823 0.009 0.000 0.981 83 V HN 0.576 nan 8.190 nan 0.000 0.478 84 V N 2.664 122.587 119.914 0.015 0.000 3.302 84 V HA 0.660 4.780 4.120 -0.000 0.000 0.316 84 V C -0.072 176.060 176.094 0.064 0.000 1.111 84 V CA -0.781 61.533 62.300 0.025 0.000 1.029 84 V CB 1.768 33.602 31.823 0.017 0.000 1.170 84 V HN 0.863 nan 8.190 nan 0.000 0.452 85 E N 2.250 122.479 120.200 0.047 0.000 2.437 85 E HA 0.479 4.829 4.350 -0.000 0.000 0.238 85 E C -2.816 173.842 176.600 0.097 0.000 0.969 85 E CA -2.204 54.246 56.400 0.083 0.000 0.759 85 E CB 1.669 31.414 29.700 0.075 0.000 1.283 85 E HN 0.733 nan 8.360 nan 0.000 0.416 86 P HA 0.211 nan 4.420 nan 0.000 0.279 86 P C -1.161 176.241 177.300 0.170 0.000 1.239 86 P CA -0.407 62.737 63.100 0.074 0.000 0.789 86 P CB 1.291 33.012 31.700 0.035 0.000 0.933 87 K N 1.785 122.303 120.400 0.197 0.000 2.502 87 K HA 0.386 4.705 4.320 -0.000 0.000 0.257 87 K C -0.111 176.591 176.600 0.170 0.000 0.938 87 K CA -0.999 55.413 56.287 0.209 0.000 0.819 87 K CB 2.025 34.633 32.500 0.180 0.000 1.333 87 K HN 0.281 nan 8.250 nan 0.000 0.434 88 R N 0.765 121.347 120.500 0.136 0.000 2.638 88 R HA 0.046 4.386 4.340 -0.000 0.000 0.268 88 R C -0.057 176.331 176.300 0.147 0.000 1.006 88 R CA -0.020 56.156 56.100 0.125 0.000 1.088 88 R CB 0.040 30.398 30.300 0.096 0.000 0.950 88 R HN 0.731 nan 8.270 nan 0.000 0.419 89 A N 3.438 126.369 122.820 0.185 0.000 2.404 89 A HA 0.279 4.599 4.320 -0.000 0.000 0.273 89 A C 0.213 177.888 177.584 0.152 0.000 1.144 89 A CA -0.514 51.667 52.037 0.241 0.000 0.806 89 A CB 0.434 19.606 19.000 0.287 0.000 1.080 89 A HN 0.433 nan 8.150 nan 0.000 0.509 90 V N 3.671 123.667 119.914 0.137 0.000 2.509 90 V HA 0.330 4.450 4.120 -0.000 0.000 0.284 90 V C 1.044 177.202 176.094 0.108 0.000 1.047 90 V CA -0.005 62.366 62.300 0.118 0.000 0.952 90 V CB 1.415 33.339 31.823 0.168 0.000 0.988 90 V HN 1.116 nan 8.190 nan 0.000 0.469 91 S N 4.935 120.671 115.700 0.060 0.000 2.576 91 S HA 0.162 4.632 4.470 -0.000 0.000 0.272 91 S C 1.092 175.717 174.600 0.041 0.000 1.352 91 S CA -0.208 58.012 58.200 0.034 0.000 1.021 91 S CB 0.478 63.684 63.200 0.011 0.000 0.887 91 S HN 0.637 nan 8.310 nan 0.000 0.542 92 R N 0.698 121.212 120.500 0.023 0.000 2.105 92 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 92 R C 2.457 178.767 176.300 0.017 0.000 1.135 92 R CA 1.826 57.944 56.100 0.030 0.000 0.967 92 R CB -0.341 29.967 30.300 0.014 0.000 0.861 92 R HN 0.926 nan 8.270 nan 0.000 0.442 93 E N 0.663 120.865 120.200 0.003 0.000 2.046 93 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 93 E C 0.981 177.569 176.600 -0.020 0.000 0.982 93 E CA 1.291 57.686 56.400 -0.009 0.000 0.800 93 E CB 0.101 29.794 29.700 -0.011 0.000 0.756 93 E HN 0.194 nan 8.360 nan 0.000 0.449 94 D N 0.242 120.631 120.400 -0.018 0.000 2.219 94 D HA -0.062 4.577 4.640 -0.000 0.000 0.205 94 D C 1.856 178.108 176.300 -0.080 0.000 0.970 94 D CA 0.599 54.577 54.000 -0.037 0.000 0.851 94 D CB -0.137 40.650 40.800 -0.021 0.000 0.943 94 D HN 0.033 nan 8.370 nan 0.000 0.488 95 S N 0.378 116.047 115.700 -0.052 0.000 2.500 95 S HA -0.104 4.366 4.470 -0.000 0.000 0.239 95 S C 1.616 176.113 174.600 -0.171 0.000 0.989 95 S CA 0.642 58.769 58.200 -0.121 0.000 0.951 95 S CB 0.055 63.334 63.200 0.132 0.000 0.759 95 S HN 0.253 nan 8.310 nan 0.000 0.523 96 Q N 0.556 120.296 119.800 -0.100 0.000 2.424 96 Q HA 0.184 4.523 4.340 -0.000 0.000 0.204 96 Q C 0.365 176.303 176.000 -0.103 0.000 0.933 96 Q CA 0.369 56.122 55.803 -0.083 0.000 0.929 96 Q CB 0.124 28.834 28.738 -0.047 0.000 1.037 96 Q HN 0.393 nan 8.270 nan 0.000 0.511 97 R N 1.393 121.818 120.500 -0.126 0.000 2.459 97 R HA 0.341 4.681 4.340 -0.000 0.000 0.281 97 R C -2.259 173.956 176.300 -0.141 0.000 1.050 97 R CA -2.151 53.880 56.100 -0.114 0.000 1.055 97 R CB -0.606 29.636 30.300 -0.098 0.000 1.045 97 R HN -0.102 nan 8.270 nan 0.000 0.495 98 P HA -0.015 nan 4.420 nan 0.000 0.262 98 P C 0.603 177.832 177.300 -0.119 0.000 1.182 98 P CA 0.991 64.025 63.100 -0.109 0.000 0.761 98 P CB 0.379 32.024 31.700 -0.091 0.000 0.795 99 G N 3.008 111.734 108.800 -0.124 0.000 2.155 99 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.257 99 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.257 99 G C 1.151 175.968 174.900 -0.139 0.000 0.983 99 G CA 0.402 45.437 45.100 -0.109 0.000 0.676 99 G HN 0.676 nan 8.290 nan 0.000 0.528 100 A N -0.502 122.174 122.820 -0.240 0.000 1.972 100 A HA 0.086 4.406 4.320 -0.000 0.000 0.219 100 A C 1.604 179.045 177.584 -0.237 0.000 1.169 100 A CA 1.992 53.861 52.037 -0.280 0.000 0.635 100 A CB -0.376 18.357 19.000 -0.445 0.000 0.810 100 A HN 0.805 nan 8.150 nan 0.000 0.446 101 H N -1.489 117.512 119.070 -0.116 0.000 2.520 101 H HA 0.402 4.958 4.556 -0.000 0.000 0.284 101 H C -0.157 175.088 175.328 -0.138 0.000 1.037 101 H CA -0.736 55.213 56.048 -0.166 0.000 1.168 101 H CB 0.172 29.788 29.762 -0.243 0.000 1.497 101 H HN 0.277 nan 8.280 nan 0.000 0.547 102 L N 1.477 122.690 121.223 -0.017 0.000 2.461 102 L HA 0.040 4.379 4.340 -0.000 0.000 0.272 102 L C 0.308 177.158 176.870 -0.033 0.000 1.197 102 L CA 0.275 55.097 54.840 -0.030 0.000 0.836 102 L CB 0.813 42.855 42.059 -0.028 0.000 1.105 102 L HN 0.156 nan 8.230 nan 0.000 0.477 103 T N 3.463 117.978 114.554 -0.065 0.000 2.811 103 T HA 0.448 4.798 4.350 -0.000 0.000 0.309 103 T C -0.236 174.449 174.700 -0.024 0.000 1.005 103 T CA -0.411 61.622 62.100 -0.111 0.000 0.955 103 T CB 0.421 69.146 68.868 -0.237 0.000 0.970 103 T HN 0.407 nan 8.240 nan 0.000 0.496 104 V N 1.407 121.349 119.914 0.046 0.000 3.078 104 V HA 0.628 4.748 4.120 -0.000 0.000 0.311 104 V C 0.137 176.303 176.094 0.120 0.000 1.138 104 V CA -1.182 61.158 62.300 0.066 0.000 1.007 104 V CB 2.438 34.289 31.823 0.047 0.000 1.045 104 V HN 0.573 nan 8.190 nan 0.000 0.432 105 K N 0.493 120.965 120.400 0.121 0.000 2.358 105 K HA 0.337 4.657 4.320 -0.000 0.000 0.197 105 K C 0.236 176.958 176.600 0.203 0.000 1.025 105 K CA -0.045 56.342 56.287 0.166 0.000 1.104 105 K CB 0.578 33.164 32.500 0.143 0.000 0.855 105 K HN 0.676 nan 8.250 nan 0.000 0.531 106 K N 1.970 122.460 120.400 0.151 0.000 2.259 106 K HA 0.393 4.713 4.320 -0.000 0.000 0.252 106 K C -0.925 175.785 176.600 0.183 0.000 0.936 106 K CA -0.702 55.680 56.287 0.159 0.000 0.810 106 K CB 1.205 33.763 32.500 0.098 0.000 1.143 106 K HN 0.004 nan 8.250 nan 0.000 0.427 107 I N 0.042 120.725 120.570 0.188 0.000 2.693 107 I HA 0.518 4.688 4.170 -0.000 0.000 0.303 107 I C -0.822 175.447 176.117 0.254 0.000 1.025 107 I CA -1.161 60.238 61.300 0.164 0.000 1.086 107 I CB 1.429 39.427 38.000 -0.002 0.000 1.268 107 I HN 0.500 nan 8.210 nan 0.000 0.440 108 F N 4.904 124.907 119.950 0.088 0.000 2.394 108 F HA 0.665 5.191 4.527 -0.002 0.000 0.340 108 F C -0.820 174.911 175.800 -0.116 0.000 1.105 108 F CA -0.430 57.510 58.000 -0.100 0.000 1.124 108 F CB 1.402 40.383 39.000 -0.032 0.000 1.145 108 F HN 0.228 nan 8.300 nan 0.000 0.505 109 V N 6.083 125.508 119.914 -0.816 0.000 2.409 109 V HA 0.620 4.740 4.120 -0.000 0.000 0.290 109 V C 0.219 175.885 176.094 -0.714 0.000 1.017 109 V CA -0.515 61.517 62.300 -0.448 0.000 0.841 109 V CB 0.944 32.655 31.823 -0.187 0.000 1.003 109 V HN 1.031 nan 8.190 nan 0.000 0.426 110 G N 2.022 110.528 108.800 -0.491 0.000 2.454 110 G HA2 0.599 4.559 3.960 -0.000 0.000 0.329 110 G HA3 0.599 4.559 3.960 -0.000 0.000 0.329 110 G C 0.598 175.466 174.900 -0.054 0.000 1.177 110 G CA -0.255 44.641 45.100 -0.341 0.000 0.951 110 G HN 1.629 nan 8.290 nan 0.000 0.485 111 G N -0.504 108.298 108.800 0.004 0.000 2.212 111 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.255 111 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.255 111 G C 0.228 175.123 174.900 -0.008 0.000 1.062 111 G CA 0.388 45.499 45.100 0.018 0.000 0.815 111 G HN 1.519 nan 8.290 nan 0.000 0.497 112 I N -2.662 117.893 120.570 -0.024 0.000 2.437 112 I HA 0.655 4.825 4.170 -0.000 0.000 0.298 112 I C 0.626 176.723 176.117 -0.034 0.000 0.984 112 I CA -1.404 59.877 61.300 -0.033 0.000 1.214 112 I CB 1.064 39.036 38.000 -0.046 0.000 1.365 112 I HN -0.065 nan 8.210 nan 0.000 0.469 113 K N 3.746 124.123 120.400 -0.039 0.000 2.440 113 K HA 0.038 4.358 4.320 -0.000 0.000 0.270 113 K C 0.836 177.418 176.600 -0.031 0.000 0.980 113 K CA -0.364 55.899 56.287 -0.041 0.000 0.953 113 K CB 0.673 33.149 32.500 -0.040 0.000 0.925 113 K HN 0.591 nan 8.250 nan 0.000 0.497 114 E N 1.779 121.965 120.200 -0.024 0.000 2.160 114 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 114 E C 0.905 177.505 176.600 -0.000 0.000 0.991 114 E CA 1.467 57.858 56.400 -0.014 0.000 0.810 114 E CB -0.119 29.575 29.700 -0.010 0.000 0.742 114 E HN 0.646 nan 8.360 nan 0.000 0.466 115 D N 0.418 120.824 120.400 0.010 0.000 2.336 115 D HA -0.021 4.619 4.640 -0.000 0.000 0.228 115 D C -0.061 176.293 176.300 0.090 0.000 1.120 115 D CA -0.065 53.965 54.000 0.049 0.000 0.839 115 D CB -0.511 40.327 40.800 0.063 0.000 0.932 115 D HN -0.258 nan 8.370 nan 0.000 0.509 116 T N 0.860 115.441 114.554 0.044 0.000 2.916 116 T HA 0.183 4.533 4.350 -0.000 0.000 0.303 116 T C 0.196 174.985 174.700 0.149 0.000 1.025 116 T CA 0.133 62.297 62.100 0.107 0.000 1.142 116 T CB 1.314 70.189 68.868 0.013 0.000 0.947 116 T HN 0.155 nan 8.240 nan 0.000 0.544 117 E N 1.020 121.337 120.200 0.195 0.000 2.355 117 E HA 0.255 4.605 4.350 -0.000 0.000 0.261 117 E C 0.866 177.357 176.600 -0.181 0.000 0.943 117 E CA -0.807 55.539 56.400 -0.089 0.000 0.806 117 E CB 1.418 31.077 29.700 -0.068 0.000 1.286 117 E HN 0.614 nan 8.360 nan 0.000 0.424 118 E N 0.380 120.552 120.200 -0.047 0.000 2.110 118 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 118 E C 1.787 178.382 176.600 -0.008 0.000 0.988 118 E CA 1.152 57.550 56.400 -0.003 0.000 0.804 118 E CB -0.163 29.560 29.700 0.037 0.000 0.745 118 E HN 0.528 nan 8.360 nan 0.000 0.458 119 H N -0.079 118.945 119.070 -0.076 0.000 2.421 119 H HA -0.107 4.448 4.556 -0.001 0.000 0.298 119 H C 1.451 176.772 175.328 -0.012 0.000 1.087 119 H CA 1.559 57.563 56.048 -0.073 0.000 1.330 119 H CB -0.712 28.960 29.762 -0.150 0.000 1.388 119 H HN 0.408 nan 8.280 nan 0.000 0.526 120 H N 0.680 119.476 119.070 -0.456 0.000 2.353 120 H HA 0.002 4.558 4.556 -0.001 0.000 0.300 120 H C 2.617 177.942 175.328 -0.006 0.000 1.090 120 H CA 1.201 57.118 56.048 -0.218 0.000 1.327 120 H CB 0.227 29.820 29.762 -0.282 0.000 1.383 120 H HN 0.173 nan 8.280 nan 0.000 0.508 121 L N 0.193 121.516 121.223 0.166 0.000 2.056 121 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 121 L C 2.496 179.576 176.870 0.350 0.000 1.078 121 L CA 1.199 56.226 54.840 0.312 0.000 0.749 121 L CB -0.245 41.980 42.059 0.277 0.000 0.901 121 L HN 0.224 nan 8.230 nan 0.000 0.433 122 R N -0.136 120.494 120.500 0.217 0.000 2.081 122 R HA -0.146 4.193 4.340 -0.000 0.000 0.235 122 R C 1.827 178.234 176.300 0.178 0.000 1.131 122 R CA 1.433 57.651 56.100 0.197 0.000 0.960 122 R CB -0.456 29.920 30.300 0.127 0.000 0.856 122 R HN 0.304 nan 8.270 nan 0.000 0.436 123 D N -0.390 120.105 120.400 0.159 0.000 2.265 123 D HA -0.180 4.460 4.640 -0.000 0.000 0.208 123 D C 1.374 177.746 176.300 0.119 0.000 0.977 123 D CA 1.119 55.197 54.000 0.130 0.000 0.871 123 D CB -0.038 40.849 40.800 0.144 0.000 0.925 123 D HN 0.265 nan 8.370 nan 0.000 0.485 124 Y N -0.728 119.574 120.300 0.002 0.000 2.353 124 Y HA 0.047 4.597 4.550 -0.001 0.000 0.294 124 Y C 1.638 177.517 175.900 -0.035 0.000 1.135 124 Y CA 0.782 58.811 58.100 -0.118 0.000 1.176 124 Y CB -0.255 37.985 38.460 -0.367 0.000 1.124 124 Y HN -0.209 nan 8.280 nan 0.000 0.537 125 F N 0.940 120.986 119.950 0.159 0.000 2.512 125 F HA 0.048 4.575 4.527 0.001 0.000 0.296 125 F C 2.112 178.093 175.800 0.301 0.000 1.110 125 F CA 0.976 59.131 58.000 0.259 0.000 1.446 125 F CB -0.414 38.819 39.000 0.388 0.000 1.092 125 F HN 0.086 nan 8.300 nan 0.000 0.554 126 E N 0.165 120.550 120.200 0.308 0.000 2.265 126 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 126 E C 1.798 178.479 176.600 0.135 0.000 0.996 126 E CA 0.943 57.480 56.400 0.228 0.000 0.832 126 E CB -0.242 29.536 29.700 0.130 0.000 0.756 126 E HN 0.593 nan 8.360 nan 0.000 0.491 127 Q N -0.734 119.064 119.800 -0.003 0.000 2.437 127 Q HA -0.134 4.206 4.340 -0.000 0.000 0.210 127 Q C 0.962 176.833 176.000 -0.214 0.000 0.972 127 Q CA 0.924 56.628 55.803 -0.166 0.000 0.903 127 Q CB -0.007 28.512 28.738 -0.365 0.000 0.967 127 Q HN 0.460 nan 8.270 nan 0.000 0.486 128 Y N -0.255 120.049 120.300 0.006 0.000 2.497 128 Y HA 0.265 4.814 4.550 -0.000 0.000 0.265 128 Y C 1.195 177.076 175.900 -0.030 0.000 1.111 128 Y CA 0.282 58.359 58.100 -0.038 0.000 1.288 128 Y CB 1.144 39.551 38.460 -0.089 0.000 1.082 128 Y HN 0.112 nan 8.280 nan 0.000 0.536 129 G N -0.235 108.731 108.800 0.277 0.000 2.315 129 G HA2 0.225 4.185 3.960 -0.000 0.000 0.294 129 G HA3 0.225 4.185 3.960 -0.000 0.000 0.294 129 G C -1.914 173.202 174.900 0.361 0.000 1.300 129 G CA -1.304 43.946 45.100 0.251 0.000 0.843 129 G HN -0.151 nan 8.290 nan 0.000 0.527 130 K N 0.757 121.322 120.400 0.276 0.000 2.349 130 K HA 0.509 4.829 4.320 -0.000 0.000 0.289 130 K C 0.132 176.826 176.600 0.157 0.000 1.064 130 K CA -0.285 56.112 56.287 0.183 0.000 0.947 130 K CB -0.070 32.498 32.500 0.113 0.000 1.007 130 K HN 0.366 nan 8.250 nan 0.000 0.478 131 I N 4.859 125.442 120.570 0.022 0.000 2.441 131 I HA 0.071 4.240 4.170 -0.000 0.000 0.287 131 I C 1.085 177.126 176.117 -0.127 0.000 1.049 131 I CA -0.247 60.924 61.300 -0.215 0.000 1.381 131 I CB 1.339 39.201 38.000 -0.230 0.000 1.409 131 I HN 0.723 nan 8.210 nan 0.000 0.523 132 E N 4.521 124.626 120.200 -0.158 0.000 2.206 132 E HA 0.192 4.542 4.350 -0.000 0.000 0.195 132 E C -0.235 176.315 176.600 -0.084 0.000 0.935 132 E CA 0.791 57.142 56.400 -0.080 0.000 0.875 132 E CB 0.767 30.439 29.700 -0.046 0.000 0.841 132 E HN 0.377 nan 8.360 nan 0.000 0.477 133 V N 1.482 121.322 119.914 -0.123 0.000 2.888 133 V HA 0.453 4.573 4.120 -0.000 0.000 0.309 133 V C -0.572 175.460 176.094 -0.103 0.000 1.114 133 V CA -0.674 61.576 62.300 -0.083 0.000 0.940 133 V CB 2.649 34.440 31.823 -0.053 0.000 1.021 133 V HN -0.006 nan 8.190 nan 0.000 0.426 134 I N 2.725 123.259 120.570 -0.061 0.000 2.499 134 I HA 0.533 4.703 4.170 -0.000 0.000 0.288 134 I C -0.754 175.355 176.117 -0.013 0.000 1.048 134 I CA -0.393 60.876 61.300 -0.052 0.000 1.062 134 I CB 2.401 40.377 38.000 -0.041 0.000 1.238 134 I HN 0.671 nan 8.210 nan 0.000 0.426 135 E N 6.993 127.201 120.200 0.014 0.000 2.255 135 E HA 0.479 4.828 4.350 -0.000 0.000 0.256 135 E C -1.019 175.564 176.600 -0.030 0.000 0.887 135 E CA -0.463 55.952 56.400 0.026 0.000 0.782 135 E CB 2.513 32.280 29.700 0.111 0.000 1.214 135 E HN 0.445 nan 8.360 nan 0.000 0.417 136 I N 3.982 124.508 120.570 -0.074 0.000 2.325 136 I HA 0.168 4.337 4.170 -0.000 0.000 0.291 136 I C 0.057 176.053 176.117 -0.202 0.000 1.019 136 I CA -0.531 60.680 61.300 -0.148 0.000 1.302 136 I CB 0.523 38.464 38.000 -0.097 0.000 1.401 136 I HN 0.371 nan 8.210 nan 0.000 0.485 137 M N 5.873 125.234 119.600 -0.399 0.000 2.211 137 M HA 0.302 4.782 4.480 -0.000 0.000 0.356 137 M C 0.243 176.335 176.300 -0.346 0.000 1.216 137 M CA -0.186 54.845 55.300 -0.448 0.000 1.134 137 M CB 0.690 32.727 32.600 -0.938 0.000 1.564 137 M HN 0.585 nan 8.290 nan 0.000 0.463 138 T N -1.467 112.974 114.554 -0.188 0.000 2.916 138 T HA 0.483 4.833 4.350 -0.000 0.000 0.292 138 T C -0.904 173.762 174.700 -0.056 0.000 1.064 138 T CA -1.061 60.972 62.100 -0.112 0.000 1.011 138 T CB 1.883 70.711 68.868 -0.066 0.000 1.152 138 T HN 0.581 nan 8.240 nan 0.000 0.510 139 D N 0.336 120.723 120.400 -0.021 0.000 2.348 139 D HA 0.319 4.959 4.640 -0.000 0.000 0.253 139 D C -0.065 176.241 176.300 0.010 0.000 1.161 139 D CA -0.513 53.495 54.000 0.013 0.000 0.876 139 D CB 0.551 41.366 40.800 0.025 0.000 1.160 139 D HN 0.361 nan 8.370 nan 0.000 0.459 140 R N 2.820 123.330 120.500 0.018 0.000 2.570 140 R HA 0.461 4.801 4.340 -0.000 0.000 0.277 140 R C 1.455 177.763 176.300 0.014 0.000 1.039 140 R CA 0.460 56.569 56.100 0.014 0.000 1.065 140 R CB 0.364 30.676 30.300 0.020 0.000 0.964 140 R HN 0.746 nan 8.270 nan 0.000 0.428 141 G N 0.904 109.710 108.800 0.009 0.000 4.165 141 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.211 141 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.211 141 G C 1.100 176.006 174.900 0.009 0.000 1.469 141 G CA 0.474 45.580 45.100 0.010 0.000 0.964 141 G HN 0.711 nan 8.290 nan 0.000 0.613 142 S N 1.013 116.719 115.700 0.010 0.000 2.478 142 S HA 0.402 4.872 4.470 -0.000 0.000 0.222 142 S C 2.447 177.049 174.600 0.004 0.000 1.008 142 S CA 1.693 59.898 58.200 0.008 0.000 0.928 142 S CB 0.316 63.523 63.200 0.011 0.000 0.781 142 S HN 2.669 nan 8.310 nan 0.000 0.518 143 G N 1.182 109.982 108.800 0.001 0.000 2.179 143 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 143 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 143 G C -0.023 174.871 174.900 -0.010 0.000 0.977 143 G CA 0.384 45.481 45.100 -0.005 0.000 0.641 143 G HN 0.601 nan 8.290 nan 0.000 0.533 144 K N 0.514 120.910 120.400 -0.006 0.000 2.154 144 K HA 0.402 4.722 4.320 -0.000 0.000 0.264 144 K C 0.504 177.090 176.600 -0.023 0.000 1.008 144 K CA -0.699 55.582 56.287 -0.009 0.000 0.937 144 K CB 0.623 33.124 32.500 0.001 0.000 1.002 144 K HN -0.068 nan 8.250 nan 0.000 0.469 145 K N 2.287 122.669 120.400 -0.030 0.000 2.382 145 K HA 0.023 4.342 4.320 -0.000 0.000 0.275 145 K C 0.805 177.376 176.600 -0.048 0.000 1.009 145 K CA 0.450 56.702 56.287 -0.057 0.000 0.970 145 K CB 0.585 33.057 32.500 -0.046 0.000 0.934 145 K HN 0.546 nan 8.250 nan 0.000 0.479 146 R N 0.385 120.823 120.500 -0.104 0.000 2.334 146 R HA 0.078 4.418 4.340 -0.000 0.000 0.212 146 R C 0.703 177.053 176.300 0.084 0.000 0.897 146 R CA 0.513 56.608 56.100 -0.008 0.000 1.056 146 R CB 0.426 30.709 30.300 -0.029 0.000 1.046 146 R HN 0.978 nan 8.270 nan 0.000 0.513 147 G N 1.766 110.554 108.800 -0.020 0.000 2.137 147 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.237 147 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.237 147 G C -0.140 174.815 174.900 0.092 0.000 1.002 147 G CA 0.453 45.576 45.100 0.037 0.000 0.702 147 G HN 0.401 nan 8.290 nan 0.000 0.515 148 F N -2.361 117.478 119.950 -0.184 0.000 2.713 148 F HA 0.896 5.423 4.527 -0.001 0.000 0.311 148 F C -0.379 175.164 175.800 -0.428 0.000 1.141 148 F CA -1.095 56.656 58.000 -0.416 0.000 0.939 148 F CB 0.860 39.520 39.000 -0.566 0.000 1.325 148 F HN 0.915 nan 8.300 nan 0.000 0.453 149 A N 1.110 123.665 122.820 -0.442 0.000 2.569 149 A HA 0.873 5.193 4.320 -0.000 0.000 0.290 149 A C -2.290 174.933 177.584 -0.600 0.000 1.136 149 A CA -0.766 51.019 52.037 -0.421 0.000 0.710 149 A CB 1.357 20.220 19.000 -0.230 0.000 1.303 149 A HN 0.695 nan 8.150 nan 0.000 0.413 150 F N -0.233 119.689 119.950 -0.047 0.000 2.546 150 F HA 0.664 5.192 4.527 0.001 0.000 0.320 150 F C -0.076 175.648 175.800 -0.126 0.000 1.076 150 F CA -0.615 57.364 58.000 -0.036 0.000 0.928 150 F CB 2.525 41.546 39.000 0.036 0.000 1.189 150 F HN 0.301 nan 8.300 nan 0.000 0.465 151 V N 1.621 121.528 119.914 -0.012 0.000 2.638 151 V HA 0.534 4.653 4.120 -0.000 0.000 0.306 151 V C -0.602 175.361 176.094 -0.218 0.000 1.052 151 V CA -0.673 61.484 62.300 -0.238 0.000 0.885 151 V CB 2.184 33.687 31.823 -0.535 0.000 0.999 151 V HN 0.804 nan 8.190 nan 0.000 0.424 152 T N 5.055 119.444 114.554 -0.276 0.000 2.823 152 T HA 0.751 5.101 4.350 -0.000 0.000 0.279 152 T C -0.786 173.714 174.700 -0.333 0.000 0.998 152 T CA -0.117 61.888 62.100 -0.159 0.000 0.994 152 T CB 1.053 69.883 68.868 -0.063 0.000 0.960 152 T HN 0.294 nan 8.240 nan 0.000 0.448 153 F N 0.565 120.507 119.950 -0.012 0.000 2.613 153 F HA 0.397 4.925 4.527 0.001 0.000 0.342 153 F C 1.376 177.182 175.800 0.011 0.000 1.066 153 F CA -1.075 56.925 58.000 0.000 0.000 1.002 153 F CB 1.247 40.245 39.000 -0.003 0.000 1.319 153 F HN 0.497 nan 8.300 nan 0.000 0.495 154 D N -0.607 119.925 120.400 0.220 0.000 2.348 154 D HA -0.026 4.614 4.640 -0.000 0.000 0.211 154 D C -0.720 175.648 176.300 0.113 0.000 0.998 154 D CA 0.736 54.812 54.000 0.127 0.000 0.873 154 D CB 0.160 41.016 40.800 0.093 0.000 0.925 154 D HN 0.305 nan 8.370 nan 0.000 0.524 155 D N -1.467 119.004 120.400 0.119 0.000 2.757 155 D HA 0.043 4.683 4.640 -0.000 0.000 0.249 155 D C 0.784 177.060 176.300 -0.041 0.000 1.168 155 D CA -0.574 53.435 54.000 0.015 0.000 0.870 155 D CB 0.895 41.669 40.800 -0.042 0.000 1.411 155 D HN 0.201 nan 8.370 nan 0.000 0.525 156 H N 1.883 120.976 119.070 0.039 0.000 2.518 156 H HA -0.060 4.496 4.556 -0.001 0.000 0.289 156 H C 1.007 176.322 175.328 -0.021 0.000 1.051 156 H CA 1.788 57.845 56.048 0.015 0.000 1.280 156 H CB 0.178 29.953 29.762 0.021 0.000 1.380 156 H HN 0.334 nan 8.280 nan 0.000 0.566 157 D N 0.215 120.161 120.400 -0.756 0.000 2.183 157 D HA -0.122 4.518 4.640 -0.000 0.000 0.203 157 D C 1.929 178.093 176.300 -0.228 0.000 0.969 157 D CA 1.303 55.047 54.000 -0.428 0.000 0.842 157 D CB -0.063 40.509 40.800 -0.379 0.000 0.957 157 D HN 0.400 nan 8.370 nan 0.000 0.484 158 S N -0.772 114.767 115.700 -0.269 0.000 2.353 158 S HA -0.159 4.311 4.470 -0.000 0.000 0.222 158 S C 2.191 176.486 174.600 -0.510 0.000 1.035 158 S CA 1.140 59.107 58.200 -0.389 0.000 1.025 158 S CB -0.450 62.384 63.200 -0.609 0.000 0.902 158 S HN 0.180 nan 8.310 nan 0.000 0.440 159 V N 2.617 122.270 119.914 -0.435 0.000 2.287 159 V HA -0.210 3.909 4.120 -0.000 0.000 0.248 159 V C 2.115 178.121 176.094 -0.146 0.000 1.053 159 V CA 1.943 64.078 62.300 -0.276 0.000 1.027 159 V CB -0.759 31.022 31.823 -0.069 0.000 0.646 159 V HN 0.401 nan 8.190 nan 0.000 0.447 160 D N -0.231 120.130 120.400 -0.064 0.000 2.117 160 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 160 D C 2.165 178.457 176.300 -0.013 0.000 0.987 160 D CA 1.373 55.373 54.000 0.001 0.000 0.829 160 D CB -0.235 40.607 40.800 0.071 0.000 0.961 160 D HN 0.409 nan 8.370 nan 0.000 0.460 161 K N 0.300 120.677 120.400 -0.039 0.000 2.211 161 K HA -0.053 4.266 4.320 -0.000 0.000 0.203 161 K C 2.130 178.726 176.600 -0.007 0.000 1.050 161 K CA 0.514 56.815 56.287 0.023 0.000 0.945 161 K CB 0.026 32.572 32.500 0.077 0.000 0.732 161 K HN 0.091 nan 8.250 nan 0.000 0.451 162 I N 0.480 120.920 120.570 -0.217 0.000 2.277 162 I HA -0.206 3.964 4.170 -0.000 0.000 0.243 162 I C 2.067 178.190 176.117 0.010 0.000 1.094 162 I CA 0.714 61.818 61.300 -0.326 0.000 1.393 162 I CB -0.014 37.657 38.000 -0.550 0.000 1.078 162 I HN 0.027 nan 8.210 nan 0.000 0.417 163 V N 0.233 120.139 119.914 -0.013 0.000 2.913 163 V HA -0.139 3.981 4.120 -0.000 0.000 0.260 163 V C 2.121 178.269 176.094 0.091 0.000 1.098 163 V CA 1.387 63.726 62.300 0.065 0.000 1.121 163 V CB -1.065 30.776 31.823 0.030 0.000 0.714 163 V HN 0.534 nan 8.190 nan 0.000 0.487 164 I N -1.941 118.674 120.570 0.075 0.000 3.111 164 I HA 0.077 4.247 4.170 -0.000 0.000 0.272 164 I C 1.051 177.206 176.117 0.063 0.000 1.268 164 I CA 0.466 61.804 61.300 0.064 0.000 1.467 164 I CB -0.381 37.658 38.000 0.065 0.000 1.087 164 I HN 0.348 nan 8.210 nan 0.000 0.467 165 Q N 2.063 121.931 119.800 0.114 0.000 2.227 165 Q HA 0.186 4.526 4.340 -0.000 0.000 0.245 165 Q C 0.336 176.272 176.000 -0.107 0.000 0.926 165 Q CA -0.256 55.573 55.803 0.043 0.000 0.895 165 Q CB 2.543 31.362 28.738 0.135 0.000 1.230 165 Q HN 0.256 nan 8.270 nan 0.000 0.450 166 K N 0.930 121.151 120.400 -0.299 0.000 2.098 166 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 166 K C -0.233 175.916 176.600 -0.752 0.000 1.051 166 K CA 0.967 56.929 56.287 -0.542 0.000 0.957 166 K CB 0.420 32.407 32.500 -0.857 0.000 0.738 166 K HN 0.379 nan 8.250 nan 0.000 0.447 167 Y N -0.094 119.987 120.300 -0.365 0.000 2.487 167 Y HA 0.379 4.928 4.550 -0.001 0.000 0.337 167 Y C -0.374 175.088 175.900 -0.731 0.000 1.076 167 Y CA -1.007 56.858 58.100 -0.391 0.000 1.115 167 Y CB 1.618 39.969 38.460 -0.181 0.000 1.235 167 Y HN 0.010 nan 8.280 nan 0.000 0.468 168 H N 0.497 119.594 119.070 0.045 0.000 3.017 168 H HA 0.307 4.863 4.556 0.000 0.000 0.340 168 H C -1.241 173.761 175.328 -0.543 0.000 1.014 168 H CA -0.771 55.046 56.048 -0.385 0.000 1.341 168 H CB 1.918 31.482 29.762 -0.331 0.000 1.739 168 H HN 0.501 nan 8.280 nan 0.000 0.506 169 T N 3.435 117.587 114.554 -0.669 0.000 2.756 169 T HA 0.388 4.737 4.350 -0.000 0.000 0.290 169 T C 0.221 174.658 174.700 -0.438 0.000 0.985 169 T CA -0.533 61.338 62.100 -0.382 0.000 0.955 169 T CB 0.898 69.642 68.868 -0.206 0.000 0.930 169 T HN 0.172 nan 8.240 nan 0.000 0.451 170 V N 4.370 124.112 119.914 -0.286 0.000 2.540 170 V HA 0.458 4.577 4.120 -0.000 0.000 0.302 170 V C 0.537 176.532 176.094 -0.165 0.000 1.035 170 V CA -0.968 61.220 62.300 -0.186 0.000 0.873 170 V CB 1.521 33.268 31.823 -0.127 0.000 0.992 170 V HN 0.976 nan 8.190 nan 0.000 0.428 171 N N 3.701 122.271 118.700 -0.216 0.000 2.725 171 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 171 N C 1.047 176.395 175.510 -0.270 0.000 1.031 171 N CA 1.834 54.611 53.050 -0.455 0.000 0.720 171 N CB -1.050 37.081 38.487 -0.593 0.000 0.930 171 N HN 1.702 nan 8.380 nan 0.000 0.543 172 G N -1.516 107.127 108.800 -0.262 0.000 2.184 172 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 172 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 172 G C -0.056 174.429 174.900 -0.692 0.000 0.975 172 G CA 0.906 45.758 45.100 -0.414 0.000 0.642 172 G HN 0.798 nan 8.290 nan 0.000 0.536 173 H N -0.487 118.511 119.070 -0.120 0.000 2.946 173 H HA 0.323 4.878 4.556 -0.001 0.000 0.365 173 H C -0.081 175.181 175.328 -0.109 0.000 1.197 173 H CA -0.697 55.289 56.048 -0.103 0.000 1.131 173 H CB 0.950 30.661 29.762 -0.085 0.000 1.849 173 H HN 0.197 nan 8.280 nan 0.000 0.555 174 N N 0.886 119.610 118.700 0.040 0.000 2.441 174 N HA 0.070 4.810 4.740 -0.000 0.000 0.251 174 N C -0.388 175.148 175.510 0.042 0.000 1.242 174 N CA 0.366 53.425 53.050 0.015 0.000 0.898 174 N CB 0.625 39.135 38.487 0.039 0.000 1.100 174 N HN 0.563 nan 8.380 nan 0.000 0.443 175 C N 1.017 120.348 119.300 0.051 0.000 2.994 175 C HA 0.541 5.001 4.460 -0.000 0.000 0.304 175 C C -0.078 175.004 174.990 0.153 0.000 1.273 175 C CA -1.094 57.967 59.018 0.071 0.000 1.537 175 C CB 0.989 28.745 27.740 0.026 0.000 2.001 175 C HN 0.789 nan 8.230 nan 0.000 0.471 176 E N 0.985 121.269 120.200 0.140 0.000 2.227 176 E HA 0.634 4.984 4.350 -0.000 0.000 0.282 176 E C -1.197 175.515 176.600 0.188 0.000 1.015 176 E CA -0.387 56.126 56.400 0.188 0.000 0.823 176 E CB 1.227 31.030 29.700 0.171 0.000 1.081 176 E HN 0.652 nan 8.360 nan 0.000 0.396 177 V N 5.180 125.219 119.914 0.208 0.000 2.531 177 V HA 0.539 4.658 4.120 -0.000 0.000 0.301 177 V C -0.241 175.937 176.094 0.139 0.000 1.034 177 V CA -0.702 61.667 62.300 0.114 0.000 0.865 177 V CB 1.704 33.467 31.823 -0.100 0.000 0.995 177 V HN 0.743 nan 8.190 nan 0.000 0.424 178 R N 2.205 122.816 120.500 0.186 0.000 2.867 178 R HA 0.573 4.913 4.340 -0.000 0.000 0.268 178 R C -0.773 175.603 176.300 0.127 0.000 1.014 178 R CA -1.034 55.145 56.100 0.131 0.000 0.946 178 R CB 2.132 32.496 30.300 0.107 0.000 1.208 178 R HN 0.574 nan 8.270 nan 0.000 0.477 179 K N 0.814 121.257 120.400 0.072 0.000 2.382 179 K HA 0.245 4.564 4.320 -0.000 0.000 0.275 179 K C -0.369 176.298 176.600 0.112 0.000 1.009 179 K CA -0.078 56.255 56.287 0.078 0.000 0.970 179 K CB 0.854 33.373 32.500 0.031 0.000 0.934 179 K HN 0.584 nan 8.250 nan 0.000 0.479 180 A N 4.353 127.270 122.820 0.160 0.000 2.451 180 A HA 0.226 4.546 4.320 -0.000 0.000 0.266 180 A C -0.172 177.456 177.584 0.074 0.000 1.119 180 A CA -0.264 51.894 52.037 0.202 0.000 0.786 180 A CB -0.069 19.073 19.000 0.235 0.000 1.061 180 A HN 0.581 nan 8.150 nan 0.000 0.503 181 L N 2.823 124.068 121.223 0.037 0.000 2.325 181 L HA 0.414 4.754 4.340 -0.000 0.000 0.278 181 L C 1.053 177.904 176.870 -0.032 0.000 1.023 181 L CA -0.575 54.253 54.840 -0.020 0.000 0.811 181 L CB 1.968 43.993 42.059 -0.056 0.000 1.249 181 L HN 0.935 nan 8.230 nan 0.000 0.431 182 S N 1.564 117.237 115.700 -0.045 0.000 2.617 182 S HA 0.090 4.560 4.470 -0.000 0.000 0.259 182 S C 1.016 175.588 174.600 -0.046 0.000 1.301 182 S CA -0.372 57.794 58.200 -0.056 0.000 0.984 182 S CB 1.173 64.343 63.200 -0.052 0.000 0.954 182 S HN 0.756 nan 8.310 nan 0.000 0.572 183 K N 0.563 120.939 120.400 -0.041 0.000 2.044 183 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 183 K C 2.215 178.795 176.600 -0.032 0.000 1.049 183 K CA 2.047 58.317 56.287 -0.029 0.000 0.927 183 K CB -0.430 32.059 32.500 -0.018 0.000 0.713 183 K HN 0.773 nan 8.250 nan 0.000 0.443 184 Q N 0.097 119.878 119.800 -0.032 0.000 2.119 184 Q HA -0.147 4.193 4.340 -0.000 0.000 0.201 184 Q C 1.976 177.954 176.000 -0.037 0.000 0.972 184 Q CA 1.524 57.308 55.803 -0.031 0.000 0.847 184 Q CB 0.019 28.741 28.738 -0.027 0.000 0.903 184 Q HN 0.464 nan 8.270 nan 0.000 0.433 185 E N 0.173 120.348 120.200 -0.041 0.000 2.110 185 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 185 E C 2.017 178.583 176.600 -0.056 0.000 0.988 185 E CA 0.846 57.218 56.400 -0.046 0.000 0.804 185 E CB 0.027 29.699 29.700 -0.047 0.000 0.745 185 E HN 0.306 nan 8.360 nan 0.000 0.458 186 M N 0.384 119.947 119.600 -0.062 0.000 2.086 186 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 186 M C 2.487 178.749 176.300 -0.064 0.000 1.067 186 M CA 1.376 56.629 55.300 -0.078 0.000 1.116 186 M CB -1.095 31.453 32.600 -0.087 0.000 1.348 186 M HN 0.126 nan 8.290 nan 0.000 0.407 187 A N -0.696 122.094 122.820 -0.050 0.000 1.877 187 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 187 A C 2.488 180.048 177.584 -0.040 0.000 1.186 187 A CA 2.289 54.302 52.037 -0.041 0.000 0.620 187 A CB -1.084 17.897 19.000 -0.031 0.000 0.822 187 A HN 0.484 nan 8.150 nan 0.000 0.443 188 S N -0.635 115.041 115.700 -0.039 0.000 2.419 188 S HA -0.001 4.468 4.470 -0.000 0.000 0.235 188 S C 1.616 176.191 174.600 -0.042 0.000 1.019 188 S CA 1.182 59.359 58.200 -0.037 0.000 0.982 188 S CB -0.356 62.823 63.200 -0.036 0.000 0.789 188 S HN 0.804 nan 8.310 nan 0.000 0.490 189 A N 0.093 122.883 122.820 -0.051 0.000 2.411 189 A HA 0.558 4.878 4.320 -0.000 0.000 0.251 189 A C 0.753 178.304 177.584 -0.055 0.000 1.317 189 A CA -0.238 51.765 52.037 -0.057 0.000 0.904 189 A CB 0.021 18.979 19.000 -0.070 0.000 0.993 189 A HN 0.352 nan 8.150 nan 0.000 0.504 190 S N 0.000 115.672 115.700 -0.047 0.000 2.498 190 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 190 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 190 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517