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 3ks2_1_M DATA FIRST_RESID 18 DATA SEQUENCE AINSGATLKD INAIPDDMMD DIYSYAYDFY NKGRIEEAEV FFRFLCIYDF DATA SEQUENCE YNVDYIMGLA AIYQIKEQFQ QAADLYAVAF ALGKNDYTPV FHTGQCQLRL DATA SEQUENCE KAPLKAKECF ELVIQHSNDE KLKIKAQSYL DAIQDIK 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.585 177.584 0.001 0.000 1.274 18 A CA 0.000 52.038 52.037 0.001 0.000 0.836 18 A CB 0.000 19.001 19.000 0.001 0.000 0.831 19 I N -0.687 119.884 120.570 0.001 0.000 4.519 19 I HA -0.421 3.749 4.170 -0.000 0.000 0.056 19 I C 0.561 176.680 176.117 0.002 0.000 0.610 19 I CA 2.958 64.260 61.300 0.002 0.000 0.951 19 I CB -1.622 36.380 38.000 0.002 0.000 0.858 19 I HN 1.783 nan 8.210 nan 0.000 0.164 20 N N -0.475 118.226 118.700 0.002 0.000 4.875 20 N HA -0.263 4.477 4.740 -0.000 0.000 0.299 20 N C 0.380 175.892 175.510 0.004 0.000 0.905 20 N CA 1.908 54.960 53.050 0.003 0.000 1.035 20 N CB -1.210 37.278 38.487 0.003 0.000 0.829 20 N HN 0.473 nan 8.380 nan 0.000 0.545 21 S N -1.071 114.632 115.700 0.005 0.000 2.931 21 S HA 0.610 5.080 4.470 -0.000 0.000 0.251 21 S C 0.712 175.316 174.600 0.006 0.000 1.078 21 S CA 1.598 59.802 58.200 0.006 0.000 0.835 21 S CB -0.263 62.941 63.200 0.007 0.000 0.798 21 S HN 1.618 nan 8.310 nan 0.000 0.495 22 G N 0.908 109.712 108.800 0.006 0.000 2.331 22 G HA2 0.282 4.242 3.960 -0.000 0.000 0.479 22 G HA3 0.282 4.242 3.960 -0.000 0.000 0.479 22 G C -0.727 174.176 174.900 0.006 0.000 1.262 22 G CA -0.447 44.657 45.100 0.005 0.000 1.029 22 G HN 0.811 nan 8.290 nan 0.000 0.487 23 A N 0.883 123.706 122.820 0.005 0.000 2.666 23 A HA 0.705 5.025 4.320 -0.000 0.000 0.301 23 A C 0.876 178.464 177.584 0.007 0.000 1.470 23 A CA 1.535 53.576 52.037 0.006 0.000 1.159 23 A CB -1.113 17.890 19.000 0.005 0.000 1.116 23 A HN 2.193 nan 8.150 nan 0.000 0.548 24 T N -1.001 113.557 114.554 0.008 0.000 2.754 24 T HA 0.742 5.092 4.350 -0.000 0.000 0.296 24 T C -0.481 174.225 174.700 0.010 0.000 1.205 24 T CA -0.208 61.898 62.100 0.009 0.000 1.009 24 T CB 1.323 70.197 68.868 0.010 0.000 1.368 24 T HN 1.603 nan 8.240 nan 0.000 0.509 25 L N -1.923 119.308 121.223 0.013 0.000 4.963 25 L HA 0.276 4.616 4.340 -0.000 0.000 0.271 25 L C -0.625 176.255 176.870 0.017 0.000 1.136 25 L CA -0.993 53.856 54.840 0.015 0.000 1.276 25 L CB -1.467 40.599 42.059 0.012 0.000 1.659 25 L HN 0.944 nan 8.230 nan 0.000 0.630 26 K N 2.210 122.622 120.400 0.020 0.000 4.868 26 K HA -0.143 4.177 4.320 -0.000 0.000 0.314 26 K C 0.528 177.143 176.600 0.025 0.000 0.932 26 K CA 1.627 57.927 56.287 0.022 0.000 0.998 26 K CB -0.312 32.199 32.500 0.017 0.000 1.704 26 K HN 0.955 nan 8.250 nan 0.000 0.426 27 D N 0.842 121.261 120.400 0.032 0.000 2.278 27 D HA -0.029 4.611 4.640 -0.000 0.000 0.240 27 D C 0.996 177.317 176.300 0.034 0.000 1.347 27 D CA 0.074 54.095 54.000 0.035 0.000 0.945 27 D CB 0.367 41.195 40.800 0.045 0.000 1.175 27 D HN 0.300 nan 8.370 nan 0.000 0.519 28 I N -1.476 119.115 120.570 0.035 0.000 5.757 28 I HA -0.247 3.923 4.170 -0.000 0.000 0.126 28 I C 0.878 177.023 176.117 0.047 0.000 1.816 28 I CA -0.066 61.253 61.300 0.033 0.000 2.037 28 I CB -2.385 35.629 38.000 0.023 0.000 3.387 28 I HN 0.350 nan 8.210 nan 0.000 0.169 29 N N 1.358 120.101 118.700 0.072 0.000 2.364 29 N HA 0.076 4.816 4.740 -0.000 0.000 0.183 29 N C 1.227 176.775 175.510 0.063 0.000 1.022 29 N CA 1.081 54.205 53.050 0.124 0.000 0.883 29 N CB 0.038 38.640 38.487 0.191 0.000 0.965 29 N HN 0.750 nan 8.380 nan 0.000 0.438 30 A N 1.165 123.991 122.820 0.009 0.000 2.591 30 A HA 0.020 4.340 4.320 -0.000 0.000 0.244 30 A C 0.347 177.865 177.584 -0.111 0.000 1.031 30 A CA 0.424 52.417 52.037 -0.074 0.000 0.767 30 A CB -0.340 18.639 19.000 -0.035 0.000 0.942 30 A HN 0.227 nan 8.150 nan 0.000 0.514 31 I N 4.363 124.793 120.570 -0.233 0.000 2.377 31 I HA 0.263 4.433 4.170 -0.000 0.000 0.293 31 I C -1.963 174.088 176.117 -0.110 0.000 0.987 31 I CA -2.055 59.146 61.300 -0.165 0.000 1.185 31 I CB 1.438 39.296 38.000 -0.237 0.000 1.341 31 I HN 0.460 nan 8.210 nan 0.000 0.455 32 P HA 0.001 nan 4.420 nan 0.000 0.267 32 P C -0.024 177.256 177.300 -0.032 0.000 1.201 32 P CA 0.020 63.099 63.100 -0.034 0.000 0.775 32 P CB 0.715 32.405 31.700 -0.016 0.000 0.854 33 D N 0.630 121.016 120.400 -0.023 0.000 2.117 33 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 33 D C 1.378 177.676 176.300 -0.003 0.000 0.982 33 D CA 1.202 55.195 54.000 -0.012 0.000 0.828 33 D CB -0.462 40.333 40.800 -0.010 0.000 0.967 33 D HN 0.574 nan 8.370 nan 0.000 0.464 34 D N 0.173 120.569 120.400 -0.006 0.000 2.309 34 D HA -0.188 4.452 4.640 -0.000 0.000 0.212 34 D C 1.871 178.168 176.300 -0.005 0.000 0.968 34 D CA 0.559 54.555 54.000 -0.006 0.000 0.882 34 D CB -0.225 40.571 40.800 -0.007 0.000 0.918 34 D HN 0.280 nan 8.370 nan 0.000 0.503 35 M N -0.852 118.748 119.600 -0.001 0.000 2.466 35 M HA 0.077 4.557 4.480 -0.000 0.000 0.265 35 M C 2.089 178.400 176.300 0.017 0.000 1.122 35 M CA 0.140 55.445 55.300 0.009 0.000 1.157 35 M CB 0.118 32.726 32.600 0.013 0.000 1.352 35 M HN -0.092 nan 8.290 nan 0.000 0.464 36 M N 1.125 120.736 119.600 0.018 0.000 2.159 36 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 36 M C 1.038 177.378 176.300 0.065 0.000 1.063 36 M CA 1.950 57.275 55.300 0.042 0.000 1.110 36 M CB -0.299 32.326 32.600 0.040 0.000 1.374 36 M HN 0.206 nan 8.290 nan 0.000 0.411 37 D N -0.002 120.429 120.400 0.052 0.000 2.123 37 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 37 D C 1.606 177.912 176.300 0.009 0.000 0.976 37 D CA 1.248 55.287 54.000 0.065 0.000 0.831 37 D CB -0.504 40.313 40.800 0.028 0.000 0.974 37 D HN 0.359 nan 8.370 nan 0.000 0.469 38 D N 0.368 120.734 120.400 -0.057 0.000 2.182 38 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 38 D C 2.215 178.364 176.300 -0.252 0.000 0.986 38 D CA 0.350 54.236 54.000 -0.190 0.000 0.847 38 D CB -0.120 40.612 40.800 -0.113 0.000 0.942 38 D HN 0.287 nan 8.370 nan 0.000 0.467 39 I N -0.175 120.341 120.570 -0.089 0.000 2.252 39 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 39 I C 2.252 178.219 176.117 -0.251 0.000 1.102 39 I CA 0.734 61.944 61.300 -0.149 0.000 1.385 39 I CB -0.253 37.711 38.000 -0.061 0.000 1.064 39 I HN -0.000 nan 8.210 nan 0.000 0.414 40 Y N 1.886 122.041 120.300 -0.242 0.000 2.128 40 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 40 Y C 2.849 178.602 175.900 -0.246 0.000 1.154 40 Y CA 1.718 59.690 58.100 -0.214 0.000 1.149 40 Y CB -0.499 37.963 38.460 0.003 0.000 0.976 40 Y HN 0.048 nan 8.280 nan 0.000 0.505 41 S N -0.437 115.108 115.700 -0.259 0.000 2.365 41 S HA -0.271 4.199 4.470 -0.000 0.000 0.225 41 S C 1.814 176.189 174.600 -0.375 0.000 1.039 41 S CA 1.907 59.902 58.200 -0.341 0.000 1.033 41 S CB -0.834 62.139 63.200 -0.378 0.000 0.887 41 S HN 0.649 nan 8.310 nan 0.000 0.447 42 Y N 1.421 121.463 120.300 -0.430 0.000 2.224 42 Y HA -0.114 4.436 4.550 0.000 0.000 0.289 42 Y C 2.686 178.191 175.900 -0.659 0.000 1.146 42 Y CA 0.585 58.301 58.100 -0.641 0.000 1.182 42 Y CB -0.521 37.189 38.460 -1.249 0.000 0.983 42 Y HN 0.282 nan 8.280 nan 0.000 0.524 43 A N -0.421 122.060 122.820 -0.565 0.000 1.902 43 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 43 A C 1.923 179.434 177.584 -0.122 0.000 1.181 43 A CA 1.624 53.357 52.037 -0.506 0.000 0.623 43 A CB -1.131 17.161 19.000 -1.179 0.000 0.818 43 A HN 0.511 nan 8.150 nan 0.000 0.443 44 Y N 0.668 120.793 120.300 -0.290 0.000 2.133 44 Y HA -0.158 4.392 4.550 -0.000 0.000 0.287 44 Y C 2.197 178.197 175.900 0.167 0.000 1.134 44 Y CA 1.470 59.556 58.100 -0.023 0.000 1.133 44 Y CB -0.612 37.728 38.460 -0.200 0.000 0.987 44 Y HN 0.355 nan 8.280 nan 0.000 0.502 45 D N -0.575 119.973 120.400 0.247 0.000 2.133 45 D HA -0.243 4.397 4.640 -0.000 0.000 0.192 45 D C 2.228 178.766 176.300 0.396 0.000 1.001 45 D CA 1.698 55.867 54.000 0.282 0.000 0.844 45 D CB -0.677 40.338 40.800 0.358 0.000 0.944 45 D HN 0.385 nan 8.370 nan 0.000 0.447 46 F N -1.086 118.959 119.950 0.158 0.000 2.407 46 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 46 F C 2.176 178.087 175.800 0.186 0.000 1.097 46 F CA 0.033 58.136 58.000 0.171 0.000 1.422 46 F CB -0.089 39.055 39.000 0.241 0.000 1.067 46 F HN 0.029 nan 8.300 nan 0.000 0.539 47 Y N 1.354 121.822 120.300 0.280 0.000 2.109 47 Y HA -0.260 4.290 4.550 -0.000 0.000 0.281 47 Y C 2.377 178.307 175.900 0.049 0.000 1.113 47 Y CA 1.428 59.632 58.100 0.173 0.000 1.098 47 Y CB -0.423 38.166 38.460 0.216 0.000 0.996 47 Y HN -0.129 nan 8.280 nan 0.000 0.485 48 N N 0.960 119.589 118.700 -0.118 0.000 2.021 48 N HA -0.229 4.511 4.740 -0.000 0.000 0.198 48 N C 1.219 176.641 175.510 -0.147 0.000 1.041 48 N CA 1.987 54.900 53.050 -0.227 0.000 0.862 48 N CB -0.623 37.762 38.487 -0.171 0.000 1.048 48 N HN 0.331 nan 8.380 nan 0.000 0.427 49 K N 0.541 120.905 120.400 -0.060 0.000 2.699 49 K HA 0.066 4.386 4.320 -0.000 0.000 0.205 49 K C 1.048 177.599 176.600 -0.081 0.000 1.008 49 K CA 0.428 56.674 56.287 -0.068 0.000 1.100 49 K CB -0.477 31.982 32.500 -0.068 0.000 0.878 49 K HN 0.400 nan 8.250 nan 0.000 0.496 50 G N 1.330 110.074 108.800 -0.094 0.000 2.257 50 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.267 50 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.267 50 G C 0.151 175.030 174.900 -0.036 0.000 0.984 50 G CA 0.086 45.135 45.100 -0.084 0.000 0.626 50 G HN 0.412 nan 8.290 nan 0.000 0.540 51 R N 0.769 121.256 120.500 -0.021 0.000 2.612 51 R HA 0.341 4.681 4.340 -0.000 0.000 0.273 51 R C 1.437 177.801 176.300 0.107 0.000 1.376 51 R CA -0.636 55.462 56.100 -0.004 0.000 1.171 51 R CB 0.070 30.301 30.300 -0.115 0.000 1.151 51 R HN 0.210 nan 8.270 nan 0.000 0.560 52 I N 1.786 122.410 120.570 0.091 0.000 2.141 52 I HA -0.224 3.946 4.170 -0.000 0.000 0.236 52 I C 1.795 177.981 176.117 0.115 0.000 1.071 52 I CA 1.550 62.935 61.300 0.141 0.000 1.345 52 I CB -0.604 37.453 38.000 0.095 0.000 1.066 52 I HN 0.523 nan 8.210 nan 0.000 0.406 53 E N 0.567 120.799 120.200 0.052 0.000 2.219 53 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 53 E C 1.920 178.525 176.600 0.009 0.000 0.998 53 E CA 1.244 57.652 56.400 0.014 0.000 0.818 53 E CB -0.109 29.588 29.700 -0.005 0.000 0.741 53 E HN 0.595 nan 8.360 nan 0.000 0.477 54 E N 0.578 120.813 120.200 0.058 0.000 2.107 54 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 54 E C 2.042 178.654 176.600 0.020 0.000 0.982 54 E CA 0.847 57.280 56.400 0.056 0.000 0.809 54 E CB -0.053 29.797 29.700 0.250 0.000 0.756 54 E HN 0.236 nan 8.360 nan 0.000 0.459 55 A N 1.576 124.526 122.820 0.218 0.000 2.014 55 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 55 A C 2.043 179.748 177.584 0.202 0.000 1.163 55 A CA 1.132 53.322 52.037 0.256 0.000 0.652 55 A CB -0.352 18.919 19.000 0.452 0.000 0.808 55 A HN 0.270 nan 8.150 nan 0.000 0.449 56 E N 0.129 120.404 120.200 0.123 0.000 2.204 56 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 56 E C 1.550 178.168 176.600 0.030 0.000 0.990 56 E CA 1.394 57.829 56.400 0.059 0.000 0.821 56 E CB -0.092 29.567 29.700 -0.068 0.000 0.750 56 E HN 0.355 nan 8.360 nan 0.000 0.477 57 V N 0.363 120.230 119.914 -0.078 0.000 2.273 57 V HA -0.187 3.933 4.120 -0.000 0.000 0.242 57 V C 1.990 178.045 176.094 -0.064 0.000 1.035 57 V CA 1.526 63.745 62.300 -0.133 0.000 1.013 57 V CB -0.750 30.890 31.823 -0.304 0.000 0.652 57 V HN 0.253 nan 8.190 nan 0.000 0.452 58 F N 0.014 119.893 119.950 -0.120 0.000 2.147 58 F HA -0.197 4.330 4.527 0.000 0.000 0.301 58 F C 2.150 177.873 175.800 -0.128 0.000 1.084 58 F CA 1.494 59.364 58.000 -0.217 0.000 1.268 58 F CB -1.167 37.572 39.000 -0.434 0.000 1.009 58 F HN 0.080 nan 8.300 nan 0.000 0.486 59 F N -0.541 119.519 119.950 0.184 0.000 2.074 59 F HA -0.095 4.432 4.527 -0.000 0.000 0.293 59 F C 2.648 178.504 175.800 0.093 0.000 1.116 59 F CA 1.132 59.197 58.000 0.110 0.000 1.212 59 F CB -0.578 38.452 39.000 0.049 0.000 0.998 59 F HN -0.280 nan 8.300 nan 0.000 0.471 60 R N -0.141 120.520 120.500 0.269 0.000 2.185 60 R HA -0.255 4.085 4.340 -0.000 0.000 0.247 60 R C 2.166 178.562 176.300 0.159 0.000 1.159 60 R CA 1.674 57.884 56.100 0.183 0.000 0.988 60 R CB -0.574 29.801 30.300 0.126 0.000 0.871 60 R HN 0.343 nan 8.270 nan 0.000 0.458 61 F N 0.677 120.647 119.950 0.034 0.000 2.098 61 F HA -0.093 4.434 4.527 -0.000 0.000 0.294 61 F C 1.882 177.685 175.800 0.005 0.000 1.107 61 F CA 1.258 59.257 58.000 -0.002 0.000 1.234 61 F CB -0.318 38.706 39.000 0.040 0.000 1.002 61 F HN -0.075 nan 8.300 nan 0.000 0.472 62 L N -0.440 120.867 121.223 0.140 0.000 2.081 62 L HA -0.327 4.013 4.340 -0.000 0.000 0.212 62 L C 2.537 179.355 176.870 -0.086 0.000 1.080 62 L CA 1.399 56.147 54.840 -0.153 0.000 0.754 62 L CB -0.943 40.792 42.059 -0.540 0.000 0.893 62 L HN 0.333 nan 8.230 nan 0.000 0.433 63 C N -0.589 118.738 119.300 0.046 0.000 2.450 63 C HA -0.057 4.403 4.460 -0.000 0.000 0.279 63 C C 2.693 177.757 174.990 0.124 0.000 1.335 63 C CA 0.001 59.097 59.018 0.130 0.000 1.749 63 C CB -0.549 27.289 27.740 0.164 0.000 1.963 63 C HN 0.430 nan 8.230 nan 0.000 0.501 64 I N -0.291 120.255 120.570 -0.041 0.000 2.208 64 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 64 I C 2.355 178.323 176.117 -0.249 0.000 1.097 64 I CA 1.895 63.077 61.300 -0.197 0.000 1.363 64 I CB -0.426 37.350 38.000 -0.373 0.000 1.051 64 I HN 0.320 nan 8.210 nan 0.000 0.413 65 Y N 0.522 120.694 120.300 -0.213 0.000 2.144 65 Y HA -0.126 4.424 4.550 -0.000 0.000 0.272 65 Y C 1.435 177.329 175.900 -0.010 0.000 1.092 65 Y CA 0.965 58.972 58.100 -0.155 0.000 1.080 65 Y CB -0.448 37.874 38.460 -0.230 0.000 1.003 65 Y HN 0.013 nan 8.280 nan 0.000 0.477 66 D N -0.236 120.318 120.400 0.257 0.000 2.518 66 D HA 0.030 4.670 4.640 -0.000 0.000 0.230 66 D C 0.356 176.792 176.300 0.227 0.000 1.138 66 D CA -0.252 53.903 54.000 0.259 0.000 0.964 66 D CB -0.484 40.511 40.800 0.325 0.000 1.011 66 D HN 0.129 nan 8.370 nan 0.000 0.517 67 F N 2.167 122.060 119.950 -0.094 0.000 2.502 67 F HA 0.029 4.556 4.527 -0.000 0.000 0.298 67 F C 0.383 175.984 175.800 -0.332 0.000 1.111 67 F CA 0.693 58.534 58.000 -0.265 0.000 1.445 67 F CB 0.085 38.790 39.000 -0.491 0.000 1.081 67 F HN 0.303 nan 8.300 nan 0.000 0.558 68 Y N -0.197 120.178 120.300 0.125 0.000 2.718 68 Y HA 0.187 4.737 4.550 0.000 0.000 0.322 68 Y C 0.351 176.200 175.900 -0.085 0.000 1.122 68 Y CA -0.699 57.413 58.100 0.019 0.000 1.348 68 Y CB -0.604 37.904 38.460 0.080 0.000 1.174 68 Y HN -0.106 nan 8.280 nan 0.000 0.523 69 N N 0.612 119.269 118.700 -0.071 0.000 2.437 69 N HA 0.101 4.841 4.740 -0.000 0.000 0.259 69 N C 0.884 176.252 175.510 -0.236 0.000 0.983 69 N CA 0.088 52.998 53.050 -0.233 0.000 0.937 69 N CB 1.595 39.745 38.487 -0.562 0.000 1.122 69 N HN 0.079 nan 8.380 nan 0.000 0.499 70 V N 2.985 122.791 119.914 -0.179 0.000 2.332 70 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 70 V C 1.623 177.644 176.094 -0.122 0.000 1.055 70 V CA 1.573 63.803 62.300 -0.117 0.000 1.038 70 V CB -0.317 31.469 31.823 -0.061 0.000 0.651 70 V HN 0.621 nan 8.190 nan 0.000 0.450 71 D N -0.834 119.436 120.400 -0.216 0.000 2.149 71 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 71 D C 2.112 178.430 176.300 0.031 0.000 0.990 71 D CA 1.721 55.626 54.000 -0.160 0.000 0.839 71 D CB -0.219 40.344 40.800 -0.395 0.000 0.948 71 D HN 0.635 nan 8.370 nan 0.000 0.460 72 Y N 0.432 120.710 120.300 -0.037 0.000 2.220 72 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 72 Y C 2.598 178.470 175.900 -0.047 0.000 1.129 72 Y CA -0.186 57.966 58.100 0.087 0.000 1.161 72 Y CB 0.070 38.565 38.460 0.058 0.000 0.997 72 Y HN -0.086 nan 8.280 nan 0.000 0.522 73 I N -0.249 120.301 120.570 -0.034 0.000 2.226 73 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 73 I C 2.224 178.231 176.117 -0.183 0.000 1.100 73 I CA 1.414 62.608 61.300 -0.177 0.000 1.374 73 I CB -0.783 37.060 38.000 -0.263 0.000 1.057 73 I HN 0.370 nan 8.210 nan 0.000 0.413 74 M N 0.678 120.214 119.600 -0.105 0.000 2.108 74 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 74 M C 2.421 178.579 176.300 -0.237 0.000 1.066 74 M CA 1.785 57.042 55.300 -0.073 0.000 1.107 74 M CB -1.809 30.832 32.600 0.068 0.000 1.356 74 M HN 0.285 nan 8.290 nan 0.000 0.406 75 G N 0.525 109.114 108.800 -0.352 0.000 2.480 75 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 75 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 75 G C 1.502 175.708 174.900 -1.157 0.000 1.200 75 G CA 0.807 45.275 45.100 -1.053 0.000 0.782 75 G HN 0.363 nan 8.290 nan 0.000 0.554 76 L N 1.635 122.414 121.223 -0.740 0.000 2.012 76 L HA 0.019 4.359 4.340 -0.000 0.000 0.210 76 L C 3.150 179.875 176.870 -0.242 0.000 1.073 76 L CA 2.270 56.891 54.840 -0.365 0.000 0.748 76 L CB -1.108 40.927 42.059 -0.041 0.000 0.891 76 L HN 0.290 nan 8.230 nan 0.000 0.431 77 A N -0.624 122.024 122.820 -0.288 0.000 1.908 77 A HA -0.165 4.154 4.320 -0.000 0.000 0.218 77 A C 2.434 179.841 177.584 -0.295 0.000 1.181 77 A CA 2.063 53.865 52.037 -0.391 0.000 0.627 77 A CB -1.218 17.169 19.000 -1.021 0.000 0.818 77 A HN 0.577 nan 8.150 nan 0.000 0.445 78 A N -0.556 122.094 122.820 -0.284 0.000 2.024 78 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 78 A C 2.075 179.610 177.584 -0.082 0.000 1.164 78 A CA 1.547 53.514 52.037 -0.117 0.000 0.643 78 A CB -0.522 18.360 19.000 -0.198 0.000 0.806 78 A HN 0.542 nan 8.150 nan 0.000 0.451 79 I N -2.576 117.871 120.570 -0.205 0.000 2.400 79 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 79 I C 2.086 178.121 176.117 -0.137 0.000 1.109 79 I CA 0.952 62.165 61.300 -0.145 0.000 1.425 79 I CB -0.312 37.551 38.000 -0.228 0.000 1.094 79 I HN 0.390 nan 8.210 nan 0.000 0.425 80 Y N 0.763 121.005 120.300 -0.097 0.000 2.403 80 Y HA -0.252 4.298 4.550 -0.000 0.000 0.291 80 Y C 2.706 178.521 175.900 -0.142 0.000 1.143 80 Y CA 1.104 59.139 58.100 -0.108 0.000 1.257 80 Y CB -0.137 38.255 38.460 -0.113 0.000 0.984 80 Y HN 0.263 nan 8.280 nan 0.000 0.550 81 Q N 0.271 120.115 119.800 0.074 0.000 2.123 81 Q HA -0.106 4.234 4.340 -0.000 0.000 0.196 81 Q C 2.057 178.082 176.000 0.042 0.000 0.958 81 Q CA 1.079 56.943 55.803 0.102 0.000 0.841 81 Q CB -0.008 28.894 28.738 0.274 0.000 0.915 81 Q HN 0.532 nan 8.270 nan 0.000 0.455 82 I N 0.649 121.262 120.570 0.071 0.000 2.315 82 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 82 I C 1.839 177.948 176.117 -0.014 0.000 1.117 82 I CA 1.122 62.464 61.300 0.071 0.000 1.404 82 I CB -0.248 37.823 38.000 0.119 0.000 1.071 82 I HN 0.070 nan 8.210 nan 0.000 0.419 83 K N 1.024 121.390 120.400 -0.057 0.000 2.574 83 K HA -0.065 4.255 4.320 -0.000 0.000 0.193 83 K C 0.058 176.552 176.600 -0.176 0.000 1.035 83 K CA 0.409 56.648 56.287 -0.081 0.000 0.982 83 K CB -0.037 32.424 32.500 -0.066 0.000 0.795 83 K HN 0.289 nan 8.250 nan 0.000 0.491 84 E N 0.012 119.983 120.200 -0.382 0.000 2.868 84 E HA -0.235 4.115 4.350 -0.000 0.000 0.278 84 E C -0.813 175.283 176.600 -0.841 0.000 1.009 84 E CA 0.462 56.350 56.400 -0.853 0.000 0.856 84 E CB -1.377 28.139 29.700 -0.306 0.000 1.428 84 E HN 0.456 nan 8.360 nan 0.000 0.423 85 Q N -0.320 119.170 119.800 -0.517 0.000 2.901 85 Q HA 0.256 4.596 4.340 -0.000 0.000 0.265 85 Q C 0.568 176.463 176.000 -0.176 0.000 1.263 85 Q CA -0.339 55.328 55.803 -0.227 0.000 1.088 85 Q CB 0.027 28.765 28.738 0.001 0.000 1.339 85 Q HN 0.247 nan 8.270 nan 0.000 0.546 86 F N 0.168 120.157 119.950 0.066 0.000 2.186 86 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 86 F C 2.470 178.291 175.800 0.035 0.000 1.090 86 F CA 0.748 58.787 58.000 0.065 0.000 1.307 86 F CB 0.197 39.234 39.000 0.062 0.000 1.019 86 F HN 0.392 nan 8.300 nan 0.000 0.489 87 Q N 1.025 120.929 119.800 0.174 0.000 2.061 87 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 87 Q C 2.033 178.038 176.000 0.009 0.000 0.984 87 Q CA 1.938 57.790 55.803 0.083 0.000 0.846 87 Q CB -0.482 28.284 28.738 0.046 0.000 0.902 87 Q HN 0.472 nan 8.270 nan 0.000 0.421 88 Q N -0.734 119.016 119.800 -0.083 0.000 2.084 88 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 88 Q C 2.066 177.939 176.000 -0.211 0.000 0.978 88 Q CA 1.339 56.997 55.803 -0.241 0.000 0.844 88 Q CB -0.315 28.094 28.738 -0.549 0.000 0.898 88 Q HN 0.497 nan 8.270 nan 0.000 0.426 89 A N 1.280 124.046 122.820 -0.091 0.000 1.933 89 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 89 A C 2.300 179.886 177.584 0.005 0.000 1.175 89 A CA 1.610 53.621 52.037 -0.043 0.000 0.628 89 A CB -0.629 18.448 19.000 0.127 0.000 0.814 89 A HN 0.395 nan 8.150 nan 0.000 0.444 90 A N 0.052 122.959 122.820 0.145 0.000 1.929 90 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 90 A C 1.694 179.358 177.584 0.134 0.000 1.176 90 A CA 1.602 53.770 52.037 0.219 0.000 0.628 90 A CB -0.433 18.659 19.000 0.155 0.000 0.816 90 A HN 0.469 nan 8.150 nan 0.000 0.444 91 D N 0.138 120.567 120.400 0.047 0.000 2.178 91 D HA -0.094 4.546 4.640 -0.000 0.000 0.202 91 D C 1.892 178.216 176.300 0.040 0.000 0.974 91 D CA 0.799 54.822 54.000 0.037 0.000 0.841 91 D CB -0.259 40.541 40.800 0.000 0.000 0.953 91 D HN 0.438 nan 8.370 nan 0.000 0.478 92 L N -0.273 120.934 121.223 -0.028 0.000 2.072 92 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 92 L C 2.349 179.196 176.870 -0.038 0.000 1.079 92 L CA 0.812 55.609 54.840 -0.073 0.000 0.752 92 L CB -0.289 41.656 42.059 -0.190 0.000 0.906 92 L HN -0.000 nan 8.230 nan 0.000 0.436 93 Y N -0.148 120.179 120.300 0.045 0.000 2.274 93 Y HA -0.222 4.327 4.550 -0.000 0.000 0.290 93 Y C 2.571 178.528 175.900 0.094 0.000 1.145 93 Y CA 0.806 58.944 58.100 0.064 0.000 1.203 93 Y CB -0.865 37.634 38.460 0.064 0.000 0.984 93 Y HN 0.151 nan 8.280 nan 0.000 0.533 94 A N -0.523 122.439 122.820 0.235 0.000 1.908 94 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 94 A C 2.441 180.135 177.584 0.183 0.000 1.181 94 A CA 2.206 54.364 52.037 0.201 0.000 0.627 94 A CB -1.165 17.918 19.000 0.138 0.000 0.818 94 A HN 0.242 nan 8.150 nan 0.000 0.445 95 V N -0.410 119.586 119.914 0.137 0.000 2.379 95 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 95 V C 3.009 179.152 176.094 0.083 0.000 1.044 95 V CA 1.663 64.028 62.300 0.107 0.000 1.036 95 V CB -1.154 30.739 31.823 0.118 0.000 0.664 95 V HN 0.604 nan 8.190 nan 0.000 0.453 96 A N -0.855 122.023 122.820 0.097 0.000 2.024 96 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 96 A C 2.120 179.797 177.584 0.155 0.000 1.164 96 A CA 2.032 54.126 52.037 0.095 0.000 0.643 96 A CB -0.624 18.460 19.000 0.140 0.000 0.806 96 A HN 0.620 nan 8.150 nan 0.000 0.451 97 F N -0.179 119.778 119.950 0.012 0.000 2.317 97 F HA 0.239 4.766 4.527 -0.000 0.000 0.293 97 F C 2.401 178.156 175.800 -0.075 0.000 1.085 97 F CA 0.793 58.760 58.000 -0.055 0.000 1.390 97 F CB 0.000 38.956 39.000 -0.075 0.000 1.077 97 F HN 0.241 nan 8.300 nan 0.000 0.517 98 A N 1.115 123.799 122.820 -0.227 0.000 1.940 98 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 98 A C 1.997 179.454 177.584 -0.212 0.000 1.176 98 A CA 1.692 53.553 52.037 -0.292 0.000 0.631 98 A CB -1.192 17.742 19.000 -0.109 0.000 0.814 98 A HN 0.509 nan 8.150 nan 0.000 0.446 99 L N -0.286 120.877 121.223 -0.101 0.000 2.552 99 L HA 0.078 4.418 4.340 -0.000 0.000 0.227 99 L C 1.475 178.286 176.870 -0.100 0.000 1.146 99 L CA 0.034 54.831 54.840 -0.072 0.000 0.858 99 L CB -0.530 41.522 42.059 -0.011 0.000 0.969 99 L HN 0.395 nan 8.230 nan 0.000 0.451 100 G N 1.739 110.450 108.800 -0.148 0.000 2.444 100 G HA2 0.126 4.086 3.960 -0.000 0.000 0.303 100 G HA3 0.126 4.086 3.960 -0.000 0.000 0.303 100 G C 0.451 175.247 174.900 -0.173 0.000 1.032 100 G CA -0.522 44.517 45.100 -0.102 0.000 1.137 100 G HN 0.354 nan 8.290 nan 0.000 0.430 101 K N 2.615 122.963 120.400 -0.088 0.000 2.307 101 K HA -0.014 4.306 4.320 -0.000 0.000 0.219 101 K C -0.040 176.547 176.600 -0.021 0.000 1.220 101 K CA -0.429 55.817 56.287 -0.068 0.000 1.208 101 K CB -0.387 32.092 32.500 -0.035 0.000 1.270 101 K HN 0.332 nan 8.250 nan 0.000 0.225 102 N N 1.493 120.160 118.700 -0.055 0.000 2.738 102 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 102 N C -1.326 174.266 175.510 0.137 0.000 1.047 102 N CA 1.267 54.357 53.050 0.066 0.000 0.707 102 N CB -0.907 37.680 38.487 0.168 0.000 0.937 102 N HN 0.746 nan 8.380 nan 0.000 0.545 103 D N -0.439 120.016 120.400 0.091 0.000 2.329 103 D HA 0.235 4.875 4.640 -0.000 0.000 0.232 103 D C 0.333 176.667 176.300 0.057 0.000 1.088 103 D CA -0.312 53.766 54.000 0.130 0.000 0.835 103 D CB 0.270 41.136 40.800 0.110 0.000 1.078 103 D HN 0.212 nan 8.370 nan 0.000 0.495 104 Y N 1.840 122.179 120.300 0.066 0.000 2.457 104 Y HA 0.028 4.578 4.550 -0.000 0.000 0.263 104 Y C 2.294 178.116 175.900 -0.130 0.000 1.164 104 Y CA 0.075 58.108 58.100 -0.112 0.000 1.274 104 Y CB 0.539 38.945 38.460 -0.089 0.000 1.097 104 Y HN 0.361 nan 8.280 nan 0.000 0.523 105 T N 1.272 115.859 114.554 0.055 0.000 2.624 105 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 105 T C -0.515 174.167 174.700 -0.031 0.000 1.041 105 T CA 1.845 63.956 62.100 0.018 0.000 1.159 105 T CB -1.209 67.725 68.868 0.109 0.000 0.863 105 T HN 0.190 nan 8.240 nan 0.000 0.434 106 P HA -0.014 nan 4.420 nan 0.000 0.218 106 P C 1.552 178.704 177.300 -0.247 0.000 1.148 106 P CA 0.582 63.675 63.100 -0.012 0.000 0.822 106 P CB -0.177 31.625 31.700 0.171 0.000 0.784 107 V N -1.283 118.430 119.914 -0.335 0.000 2.453 107 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 107 V C 2.101 178.002 176.094 -0.321 0.000 1.048 107 V CA 1.321 63.394 62.300 -0.379 0.000 1.049 107 V CB -1.213 30.336 31.823 -0.457 0.000 0.672 107 V HN 0.043 nan 8.190 nan 0.000 0.457 108 F N 0.756 120.469 119.950 -0.396 0.000 2.095 108 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 108 F C 2.625 178.117 175.800 -0.514 0.000 1.104 108 F CA 2.140 59.890 58.000 -0.417 0.000 1.232 108 F CB -0.326 38.431 39.000 -0.404 0.000 0.987 108 F HN 0.262 nan 8.300 nan 0.000 0.475 109 H N -0.458 118.291 119.070 -0.535 0.000 2.389 109 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 109 H C 2.197 177.144 175.328 -0.634 0.000 1.081 109 H CA 1.839 57.454 56.048 -0.720 0.000 1.345 109 H CB -1.178 27.997 29.762 -0.978 0.000 1.393 109 H HN 0.278 nan 8.280 nan 0.000 0.520 110 T N 0.054 114.326 114.554 -0.470 0.000 2.897 110 T HA -0.103 4.247 4.350 -0.000 0.000 0.271 110 T C 2.249 176.732 174.700 -0.362 0.000 1.084 110 T CA 0.958 62.908 62.100 -0.248 0.000 1.123 110 T CB -0.450 68.324 68.868 -0.156 0.000 0.865 110 T HN 0.539 nan 8.240 nan 0.000 0.496 111 G N 0.899 109.311 108.800 -0.646 0.000 2.394 111 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.214 111 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.214 111 G C 1.467 176.010 174.900 -0.596 0.000 1.176 111 G CA 0.311 44.817 45.100 -0.990 0.000 0.786 111 G HN 0.428 nan 8.290 nan 0.000 0.533 112 Q N -0.589 118.899 119.800 -0.521 0.000 2.096 112 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 112 Q C 2.757 178.653 176.000 -0.174 0.000 0.982 112 Q CA 1.600 57.254 55.803 -0.249 0.000 0.850 112 Q CB -0.333 28.260 28.738 -0.241 0.000 0.901 112 Q HN 0.523 nan 8.270 nan 0.000 0.422 113 C N 0.366 119.581 119.300 -0.141 0.000 2.442 113 C HA -0.122 4.338 4.460 -0.000 0.000 0.279 113 C C 2.508 177.406 174.990 -0.152 0.000 1.237 113 C CA 0.474 59.443 59.018 -0.081 0.000 1.722 113 C CB -0.784 27.030 27.740 0.124 0.000 2.056 113 C HN 0.539 nan 8.230 nan 0.000 0.469 114 Q N 0.136 119.861 119.800 -0.126 0.000 2.308 114 Q HA -0.144 4.196 4.340 -0.000 0.000 0.209 114 Q C 2.017 177.958 176.000 -0.100 0.000 0.985 114 Q CA 1.109 56.850 55.803 -0.103 0.000 0.881 114 Q CB -0.487 28.177 28.738 -0.123 0.000 0.917 114 Q HN 0.552 nan 8.270 nan 0.000 0.443 115 L N 0.437 121.593 121.223 -0.112 0.000 2.068 115 L HA -0.084 4.256 4.340 -0.000 0.000 0.204 115 L C 2.182 178.978 176.870 -0.125 0.000 1.076 115 L CA 1.631 56.439 54.840 -0.053 0.000 0.753 115 L CB -0.323 41.765 42.059 0.049 0.000 0.910 115 L HN 0.080 nan 8.230 nan 0.000 0.439 116 R N -0.899 119.426 120.500 -0.291 0.000 2.193 116 R HA 0.025 4.365 4.340 -0.000 0.000 0.213 116 R C 1.676 177.808 176.300 -0.280 0.000 1.055 116 R CA 0.529 56.371 56.100 -0.430 0.000 0.995 116 R CB -0.254 29.377 30.300 -1.115 0.000 0.893 116 R HN 0.319 nan 8.270 nan 0.000 0.459 117 L N 1.560 122.669 121.223 -0.190 0.000 2.675 117 L HA 0.049 4.389 4.340 -0.000 0.000 0.239 117 L C 0.072 176.926 176.870 -0.025 0.000 1.151 117 L CA 0.220 55.035 54.840 -0.043 0.000 0.905 117 L CB -0.304 41.753 42.059 -0.002 0.000 1.057 117 L HN 0.109 nan 8.230 nan 0.000 0.435 118 K N 0.142 120.517 120.400 -0.042 0.000 3.177 118 K HA -0.218 4.102 4.320 -0.000 0.000 0.266 118 K C 0.298 176.894 176.600 -0.007 0.000 0.937 118 K CA 0.679 56.956 56.287 -0.018 0.000 0.702 118 K CB -1.605 30.892 32.500 -0.005 0.000 1.365 118 K HN 0.399 nan 8.250 nan 0.000 0.466 119 A N 0.487 123.300 122.820 -0.013 0.000 3.204 119 A HA 0.338 4.658 4.320 -0.000 0.000 0.327 119 A C -1.327 176.254 177.584 -0.005 0.000 0.998 119 A CA -0.902 51.131 52.037 -0.007 0.000 0.891 119 A CB 0.479 19.474 19.000 -0.009 0.000 1.061 119 A HN 0.016 nan 8.150 nan 0.000 0.478 120 P HA -0.120 nan 4.420 nan 0.000 0.228 120 P C 1.247 178.566 177.300 0.032 0.000 1.151 120 P CA 0.442 63.560 63.100 0.031 0.000 0.770 120 P CB 0.284 32.007 31.700 0.038 0.000 0.786 121 L N 0.274 121.507 121.223 0.016 0.000 2.095 121 L HA -0.032 4.308 4.340 -0.000 0.000 0.204 121 L C 2.277 179.148 176.870 0.001 0.000 1.080 121 L CA 1.811 56.661 54.840 0.016 0.000 0.759 121 L CB -1.147 40.919 42.059 0.012 0.000 0.914 121 L HN 0.037 nan 8.230 nan 0.000 0.439 122 K N -0.453 119.937 120.400 -0.017 0.000 2.148 122 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 122 K C 2.097 178.640 176.600 -0.095 0.000 1.050 122 K CA 1.197 57.457 56.287 -0.044 0.000 0.942 122 K CB -0.049 32.425 32.500 -0.044 0.000 0.724 122 K HN 0.238 nan 8.250 nan 0.000 0.446 123 A N 1.999 124.768 122.820 -0.085 0.000 1.873 123 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 123 A C 2.082 179.609 177.584 -0.095 0.000 1.186 123 A CA 1.458 53.399 52.037 -0.160 0.000 0.616 123 A CB -0.345 18.653 19.000 -0.002 0.000 0.823 123 A HN 0.176 nan 8.150 nan 0.000 0.442 124 K N -0.350 120.103 120.400 0.089 0.000 2.063 124 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 124 K C 1.997 178.658 176.600 0.102 0.000 1.048 124 K CA 1.726 58.124 56.287 0.185 0.000 0.928 124 K CB -0.165 32.407 32.500 0.121 0.000 0.713 124 K HN 0.620 nan 8.250 nan 0.000 0.442 125 E N -0.201 120.006 120.200 0.011 0.000 2.110 125 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 125 E C 2.103 178.673 176.600 -0.050 0.000 0.988 125 E CA 1.239 57.637 56.400 -0.003 0.000 0.804 125 E CB -0.011 29.682 29.700 -0.011 0.000 0.745 125 E HN 0.422 nan 8.360 nan 0.000 0.458 126 C N -0.037 119.151 119.300 -0.186 0.000 2.432 126 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 126 C C 2.322 177.171 174.990 -0.235 0.000 1.249 126 C CA 0.617 59.457 59.018 -0.297 0.000 1.725 126 C CB -1.129 26.286 27.740 -0.541 0.000 2.028 126 C HN 0.404 nan 8.230 nan 0.000 0.477 127 F N 0.945 120.873 119.950 -0.037 0.000 2.113 127 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 127 F C 2.487 178.292 175.800 0.009 0.000 1.103 127 F CA 1.530 59.533 58.000 0.005 0.000 1.248 127 F CB -0.665 38.351 39.000 0.027 0.000 0.999 127 F HN 0.263 nan 8.300 nan 0.000 0.475 128 E N 0.324 120.639 120.200 0.191 0.000 2.130 128 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 128 E C 2.056 178.688 176.600 0.053 0.000 0.998 128 E CA 1.171 57.630 56.400 0.098 0.000 0.806 128 E CB -0.288 29.457 29.700 0.074 0.000 0.738 128 E HN 0.246 nan 8.360 nan 0.000 0.459 129 L N 0.100 121.355 121.223 0.053 0.000 2.093 129 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 129 L C 2.127 178.979 176.870 -0.030 0.000 1.085 129 L CA 1.188 56.067 54.840 0.066 0.000 0.755 129 L CB -0.124 41.985 42.059 0.083 0.000 0.904 129 L HN -0.024 nan 8.230 nan 0.000 0.435 130 V N -0.430 119.466 119.914 -0.030 0.000 2.427 130 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 130 V C 2.414 178.422 176.094 -0.142 0.000 1.051 130 V CA 2.009 64.245 62.300 -0.107 0.000 1.048 130 V CB -0.422 31.438 31.823 0.062 0.000 0.666 130 V HN 0.390 nan 8.190 nan 0.000 0.456 131 I N -0.285 120.253 120.570 -0.053 0.000 2.394 131 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 131 I C 2.554 178.595 176.117 -0.126 0.000 1.136 131 I CA 1.632 62.893 61.300 -0.064 0.000 1.425 131 I CB -0.178 37.813 38.000 -0.016 0.000 1.079 131 I HN 0.390 nan 8.210 nan 0.000 0.425 132 Q N -0.279 119.419 119.800 -0.170 0.000 2.302 132 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 132 Q C 1.396 177.108 176.000 -0.480 0.000 0.936 132 Q CA 1.231 56.857 55.803 -0.294 0.000 0.886 132 Q CB 0.268 28.821 28.738 -0.308 0.000 0.986 132 Q HN 0.598 nan 8.270 nan 0.000 0.487 133 H N -1.624 117.252 119.070 -0.325 0.000 3.255 133 H HA 0.273 4.829 4.556 -0.000 0.000 0.256 133 H C -0.060 175.013 175.328 -0.425 0.000 1.049 133 H CA 0.049 55.862 56.048 -0.391 0.000 1.202 133 H CB 1.108 30.555 29.762 -0.526 0.000 1.497 133 H HN -0.025 nan 8.280 nan 0.000 0.503 134 S N 0.157 115.641 115.700 -0.360 0.000 2.592 134 S HA 0.101 4.571 4.470 -0.000 0.000 0.271 134 S C 0.746 175.324 174.600 -0.037 0.000 1.326 134 S CA -0.369 57.741 58.200 -0.150 0.000 1.024 134 S CB 0.527 63.663 63.200 -0.107 0.000 0.921 134 S HN 0.477 nan 8.310 nan 0.000 0.527 135 N N 1.171 119.891 118.700 0.034 0.000 2.184 135 N HA 0.142 4.882 4.740 -0.000 0.000 0.206 135 N C -1.067 174.455 175.510 0.020 0.000 1.151 135 N CA -0.171 52.894 53.050 0.026 0.000 0.878 135 N CB 0.401 38.917 38.487 0.048 0.000 1.014 135 N HN 0.507 nan 8.380 nan 0.000 0.512 136 D N 1.250 121.662 120.400 0.020 0.000 2.359 136 D HA -0.018 4.622 4.640 -0.000 0.000 0.250 136 D C 0.919 177.204 176.300 -0.025 0.000 1.264 136 D CA 0.213 54.214 54.000 0.003 0.000 0.911 136 D CB 0.996 41.797 40.800 0.002 0.000 1.056 136 D HN 0.079 nan 8.370 nan 0.000 0.499 137 E N 3.714 123.902 120.200 -0.019 0.000 2.110 137 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 137 E C 1.690 178.265 176.600 -0.041 0.000 0.988 137 E CA 1.217 57.601 56.400 -0.028 0.000 0.804 137 E CB 0.086 29.775 29.700 -0.018 0.000 0.745 137 E HN 0.483 nan 8.360 nan 0.000 0.458 138 K N -0.198 120.177 120.400 -0.042 0.000 2.097 138 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 138 K C 2.109 178.643 176.600 -0.109 0.000 1.050 138 K CA 1.202 57.455 56.287 -0.057 0.000 0.938 138 K CB -0.227 32.249 32.500 -0.040 0.000 0.718 138 K HN 0.237 nan 8.250 nan 0.000 0.442 139 L N 1.853 122.995 121.223 -0.134 0.000 2.056 139 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 139 L C 2.025 178.767 176.870 -0.214 0.000 1.078 139 L CA 1.716 56.408 54.840 -0.246 0.000 0.749 139 L CB -0.294 41.639 42.059 -0.209 0.000 0.901 139 L HN 0.071 nan 8.230 nan 0.000 0.433 140 K N -0.387 119.943 120.400 -0.115 0.000 2.103 140 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 140 K C 2.087 178.649 176.600 -0.065 0.000 1.048 140 K CA 1.915 58.157 56.287 -0.076 0.000 0.930 140 K CB -0.307 32.158 32.500 -0.059 0.000 0.716 140 K HN 0.407 nan 8.250 nan 0.000 0.444 141 I N 1.175 121.702 120.570 -0.072 0.000 2.179 141 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 141 I C 2.196 178.285 176.117 -0.047 0.000 1.088 141 I CA 1.422 62.691 61.300 -0.052 0.000 1.357 141 I CB -0.225 37.747 38.000 -0.046 0.000 1.051 141 I HN 0.159 nan 8.210 nan 0.000 0.409 142 K N 0.900 121.238 120.400 -0.104 0.000 2.032 142 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 142 K C 2.260 178.907 176.600 0.078 0.000 1.048 142 K CA 1.732 57.976 56.287 -0.071 0.000 0.927 142 K CB -0.350 31.912 32.500 -0.396 0.000 0.712 142 K HN 0.322 nan 8.250 nan 0.000 0.441 143 A N 1.215 124.045 122.820 0.017 0.000 1.902 143 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 143 A C 2.169 179.789 177.584 0.060 0.000 1.181 143 A CA 1.771 53.933 52.037 0.208 0.000 0.623 143 A CB -0.482 18.664 19.000 0.244 0.000 0.818 143 A HN 0.285 nan 8.150 nan 0.000 0.443 144 Q N 0.119 119.935 119.800 0.027 0.000 2.049 144 Q HA -0.074 4.266 4.340 -0.000 0.000 0.198 144 Q C 2.179 178.164 176.000 -0.024 0.000 0.971 144 Q CA 2.189 57.992 55.803 -0.001 0.000 0.833 144 Q CB -0.537 28.196 28.738 -0.008 0.000 0.896 144 Q HN 0.503 nan 8.270 nan 0.000 0.434 145 S N -0.480 115.215 115.700 -0.009 0.000 2.400 145 S HA -0.160 4.310 4.470 -0.000 0.000 0.232 145 S C 1.516 176.065 174.600 -0.085 0.000 1.025 145 S CA 1.220 59.401 58.200 -0.031 0.000 0.993 145 S CB -0.475 62.721 63.200 -0.008 0.000 0.808 145 S HN 0.455 nan 8.310 nan 0.000 0.478 146 Y N 1.477 121.631 120.300 -0.243 0.000 2.163 146 Y HA 0.001 4.551 4.550 -0.000 0.000 0.288 146 Y C 2.102 177.756 175.900 -0.410 0.000 1.136 146 Y CA 0.896 58.735 58.100 -0.434 0.000 1.147 146 Y CB -0.392 37.484 38.460 -0.973 0.000 0.987 146 Y HN 0.153 nan 8.280 nan 0.000 0.509 147 L N -0.382 120.713 121.223 -0.214 0.000 2.042 147 L HA -0.289 4.051 4.340 -0.000 0.000 0.210 147 L C 1.950 178.779 176.870 -0.069 0.000 1.076 147 L CA 1.545 56.327 54.840 -0.097 0.000 0.749 147 L CB -0.477 41.570 42.059 -0.020 0.000 0.893 147 L HN 0.212 nan 8.230 nan 0.000 0.432 148 D N -0.136 120.219 120.400 -0.076 0.000 2.144 148 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 148 D C 2.117 178.368 176.300 -0.082 0.000 0.978 148 D CA 1.459 55.421 54.000 -0.064 0.000 0.833 148 D CB 0.027 40.793 40.800 -0.058 0.000 0.961 148 D HN 0.329 nan 8.370 nan 0.000 0.470 149 A N 0.170 122.912 122.820 -0.129 0.000 2.119 149 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 149 A C 2.230 179.742 177.584 -0.121 0.000 1.152 149 A CA 0.289 52.236 52.037 -0.150 0.000 0.708 149 A CB -0.354 18.500 19.000 -0.244 0.000 0.805 149 A HN 0.164 nan 8.150 nan 0.000 0.460 150 I N -0.101 120.412 120.570 -0.094 0.000 2.235 150 I HA -0.273 3.897 4.170 -0.000 0.000 0.241 150 I C 2.739 178.841 176.117 -0.026 0.000 1.085 150 I CA 1.619 62.893 61.300 -0.043 0.000 1.378 150 I CB -0.531 37.472 38.000 0.005 0.000 1.076 150 I HN 0.550 nan 8.210 nan 0.000 0.415 151 Q N 0.280 120.067 119.800 -0.022 0.000 2.297 151 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 151 Q C 0.012 175.999 176.000 -0.023 0.000 0.962 151 Q CA 0.894 56.689 55.803 -0.015 0.000 0.879 151 Q CB -0.446 28.287 28.738 -0.008 0.000 0.947 151 Q HN 0.262 nan 8.270 nan 0.000 0.462 152 D N 1.647 122.025 120.400 -0.035 0.000 2.398 152 D HA 0.165 4.805 4.640 -0.000 0.000 0.250 152 D C -0.608 175.670 176.300 -0.037 0.000 1.287 152 D CA 0.017 53.995 54.000 -0.037 0.000 0.992 152 D CB 0.089 40.859 40.800 -0.049 0.000 1.071 152 D HN 0.133 nan 8.370 nan 0.000 0.514 153 I N 1.421 121.976 120.570 -0.026 0.000 7.863 153 I HA -0.332 3.838 4.170 -0.000 0.000 0.126 153 I C 0.352 176.457 176.117 -0.020 0.000 1.842 153 I CA 0.180 61.467 61.300 -0.022 0.000 2.048 153 I CB -0.627 37.358 38.000 -0.024 0.000 3.719 153 I HN 0.324 nan 8.210 nan 0.000 0.172 154 K N 0.000 120.392 120.400 -0.013 0.000 2.780 154 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 154 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 154 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543