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 1p3r_1_C DATA FIRST_RESID 33 DATA SEQUENCE EKTDEYLLAR FKGDGVKYKA KLIGIDDVPD ARGDKMSQDS MMKLKGMAAA DATA SEQUENCE GRSQGQHKQR IWVNISLSGI KIIDEKTGVI EHEHPVNKIS FIARDVTDNR DATA SEQUENCE AFGYVCGGEG QHQFFAIKTG QQAEPLVVDL KDLFQVIYNV KKKEED 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.370 176.600 -0.384 0.000 1.382 33 E CA 0.000 56.264 56.400 -0.227 0.000 0.976 33 E CB 0.000 29.625 29.700 -0.125 0.000 0.812 34 K N 2.376 122.611 120.400 -0.275 0.000 2.292 34 K HA 0.412 4.732 4.320 -0.000 0.000 0.270 34 K C -0.622 175.955 176.600 -0.038 0.000 1.062 34 K CA -0.612 55.533 56.287 -0.237 0.000 0.916 34 K CB 1.217 33.658 32.500 -0.099 0.000 1.166 34 K HN 0.615 nan 8.250 nan 0.000 0.458 35 T N -1.227 113.344 114.554 0.027 0.000 2.925 35 T HA 0.173 4.523 4.350 -0.000 0.000 0.285 35 T C 0.681 175.464 174.700 0.138 0.000 1.021 35 T CA -0.742 61.402 62.100 0.073 0.000 1.042 35 T CB 1.456 70.361 68.868 0.061 0.000 1.037 35 T HN 0.286 nan 8.240 nan 0.000 0.481 36 D N 0.307 120.772 120.400 0.109 0.000 2.190 36 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 36 D C 1.782 178.145 176.300 0.104 0.000 0.992 36 D CA 1.422 55.491 54.000 0.114 0.000 0.854 36 D CB 0.020 40.873 40.800 0.088 0.000 0.936 36 D HN 0.861 nan 8.370 nan 0.000 0.462 37 E N -0.858 119.398 120.200 0.092 0.000 2.072 37 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 37 E C 2.018 178.660 176.600 0.069 0.000 0.985 37 E CA 0.622 57.063 56.400 0.068 0.000 0.801 37 E CB -0.153 29.582 29.700 0.058 0.000 0.750 37 E HN 0.458 nan 8.360 nan 0.000 0.452 38 Y N 0.860 121.146 120.300 -0.023 0.000 2.133 38 Y HA -0.208 4.342 4.550 -0.000 0.000 0.287 38 Y C 1.991 177.833 175.900 -0.097 0.000 1.134 38 Y CA 1.247 59.314 58.100 -0.055 0.000 1.133 38 Y CB -0.358 38.072 38.460 -0.049 0.000 0.987 38 Y HN 0.049 nan 8.280 nan 0.000 0.502 39 L N -0.097 121.159 121.223 0.054 0.000 2.042 39 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 39 L C 2.356 179.148 176.870 -0.130 0.000 1.076 39 L CA 1.279 56.067 54.840 -0.087 0.000 0.749 39 L CB -1.560 40.645 42.059 0.244 0.000 0.893 39 L HN 0.344 nan 8.230 nan 0.000 0.432 40 L N -0.555 120.663 121.223 -0.009 0.000 2.042 40 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 40 L C 2.535 179.359 176.870 -0.076 0.000 1.076 40 L CA 2.027 56.876 54.840 0.016 0.000 0.749 40 L CB -1.275 40.801 42.059 0.029 0.000 0.893 40 L HN 0.270 nan 8.230 nan 0.000 0.432 41 A N -1.202 121.517 122.820 -0.170 0.000 1.968 41 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 41 A C 2.511 179.912 177.584 -0.304 0.000 1.169 41 A CA 1.383 53.300 52.037 -0.200 0.000 0.638 41 A CB -0.462 18.418 19.000 -0.200 0.000 0.812 41 A HN 0.391 nan 8.150 nan 0.000 0.446 42 R N -1.396 118.783 120.500 -0.535 0.000 2.066 42 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 42 R C 0.933 176.906 176.300 -0.545 0.000 1.131 42 R CA 1.765 57.439 56.100 -0.710 0.000 0.955 42 R CB -0.268 29.317 30.300 -1.192 0.000 0.851 42 R HN 0.457 nan 8.270 nan 0.000 0.432 43 F N 0.860 120.742 119.950 -0.114 0.000 2.765 43 F HA 0.250 4.777 4.527 0.000 0.000 0.302 43 F C 0.569 176.339 175.800 -0.051 0.000 1.111 43 F CA -0.166 57.795 58.000 -0.065 0.000 1.359 43 F CB -0.170 38.809 39.000 -0.036 0.000 1.097 43 F HN -0.099 nan 8.300 nan 0.000 0.577 44 K N 0.498 120.929 120.400 0.051 0.000 2.237 44 K HA 0.464 4.784 4.320 -0.000 0.000 0.270 44 K C 1.212 177.816 176.600 0.006 0.000 1.015 44 K CA 0.761 57.064 56.287 0.027 0.000 0.949 44 K CB 0.427 32.920 32.500 -0.012 0.000 0.976 44 K HN 0.272 nan 8.250 nan 0.000 0.472 45 G N 3.247 112.052 108.800 0.008 0.000 2.565 45 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.295 45 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.295 45 G C 0.254 175.152 174.900 -0.005 0.000 1.165 45 G CA 0.360 45.456 45.100 -0.007 0.000 0.977 45 G HN 0.791 nan 8.290 nan 0.000 0.546 46 D N 3.151 123.536 120.400 -0.024 0.000 2.363 46 D HA 0.304 4.944 4.640 -0.000 0.000 0.226 46 D C 1.918 178.209 176.300 -0.015 0.000 1.020 46 D CA 1.907 55.888 54.000 -0.032 0.000 0.892 46 D CB -0.362 40.399 40.800 -0.065 0.000 0.900 46 D HN 1.336 nan 8.370 nan 0.000 0.531 47 G N 0.738 109.542 108.800 0.008 0.000 2.602 47 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.306 47 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.306 47 G C 0.193 175.093 174.900 0.000 0.000 1.301 47 G CA 0.378 45.510 45.100 0.054 0.000 0.974 47 G HN 0.224 nan 8.290 nan 0.000 0.547 48 V N 0.822 120.774 119.914 0.063 0.000 2.975 48 V HA 0.748 4.868 4.120 -0.000 0.000 0.318 48 V C 0.396 176.476 176.094 -0.022 0.000 1.077 48 V CA -0.141 62.142 62.300 -0.029 0.000 1.000 48 V CB 1.827 33.648 31.823 -0.004 0.000 1.066 48 V HN 0.910 nan 8.190 nan 0.000 0.452 49 K N 1.425 121.733 120.400 -0.152 0.000 2.468 49 K HA 0.589 4.909 4.320 -0.000 0.000 0.252 49 K C -2.271 174.316 176.600 -0.022 0.000 0.932 49 K CA -0.573 55.706 56.287 -0.012 0.000 0.794 49 K CB 1.902 34.330 32.500 -0.120 0.000 1.241 49 K HN 0.625 nan 8.250 nan 0.000 0.428 50 Y N 1.574 122.079 120.300 0.342 0.000 2.442 50 Y HA 0.314 4.864 4.550 -0.000 0.000 0.344 50 Y C -0.277 175.788 175.900 0.275 0.000 0.976 50 Y CA -0.881 57.395 58.100 0.292 0.000 1.040 50 Y CB 2.093 40.657 38.460 0.173 0.000 1.228 50 Y HN 0.454 nan 8.280 nan 0.000 0.451 51 K N 2.021 122.555 120.400 0.222 0.000 2.298 51 K HA 0.762 5.081 4.320 -0.000 0.000 0.280 51 K C -0.715 175.853 176.600 -0.052 0.000 1.032 51 K CA 0.179 56.337 56.287 -0.217 0.000 0.958 51 K CB 0.472 32.766 32.500 -0.343 0.000 0.978 51 K HN 0.810 nan 8.250 nan 0.000 0.472 52 A N 3.437 126.191 122.820 -0.111 0.000 2.506 52 A HA 0.603 4.923 4.320 -0.000 0.000 0.305 52 A C -1.567 175.983 177.584 -0.057 0.000 1.166 52 A CA -0.852 51.169 52.037 -0.027 0.000 0.638 52 A CB 1.054 20.095 19.000 0.069 0.000 1.336 52 A HN 0.595 nan 8.150 nan 0.000 0.493 53 K N -0.362 120.021 120.400 -0.028 0.000 2.464 53 K HA 0.550 4.870 4.320 -0.000 0.000 0.253 53 K C -1.756 174.829 176.600 -0.024 0.000 0.933 53 K CA -0.755 55.513 56.287 -0.032 0.000 0.801 53 K CB 2.475 34.948 32.500 -0.044 0.000 1.271 53 K HN 0.498 nan 8.250 nan 0.000 0.430 54 L N 4.564 125.781 121.223 -0.010 0.000 2.283 54 L HA 0.258 4.598 4.340 -0.000 0.000 0.287 54 L C 0.579 177.423 176.870 -0.043 0.000 1.073 54 L CA 0.396 55.225 54.840 -0.018 0.000 0.822 54 L CB 0.116 42.191 42.059 0.028 0.000 1.186 54 L HN 0.755 nan 8.230 nan 0.000 0.436 55 I N 3.905 124.430 120.570 -0.075 0.000 2.252 55 I HA 0.131 4.301 4.170 -0.000 0.000 0.245 55 I C 1.255 177.330 176.117 -0.070 0.000 1.102 55 I CA 1.023 62.283 61.300 -0.066 0.000 1.385 55 I CB -0.414 37.546 38.000 -0.066 0.000 1.064 55 I HN 0.805 nan 8.210 nan 0.000 0.414 56 G N 0.317 109.049 108.800 -0.113 0.000 2.320 56 G HA2 0.412 4.372 3.960 -0.000 0.000 0.297 56 G HA3 0.412 4.372 3.960 -0.000 0.000 0.297 56 G C -1.567 173.170 174.900 -0.272 0.000 1.344 56 G CA -0.779 44.238 45.100 -0.138 0.000 0.851 56 G HN -0.040 nan 8.290 nan 0.000 0.567 57 I N 0.390 120.776 120.570 -0.307 0.000 2.545 57 I HA 0.569 4.739 4.170 -0.000 0.000 0.292 57 I C -1.424 174.529 176.117 -0.272 0.000 1.040 57 I CA -0.655 60.333 61.300 -0.520 0.000 1.068 57 I CB 2.526 40.106 38.000 -0.699 0.000 1.251 57 I HN 0.514 nan 8.210 nan 0.000 0.424 58 D N 3.907 124.181 120.400 -0.209 0.000 2.964 58 D HA 0.267 4.907 4.640 -0.000 0.000 0.234 58 D C -1.309 174.970 176.300 -0.035 0.000 1.223 58 D CA -0.398 53.558 54.000 -0.074 0.000 0.889 58 D CB 1.906 42.705 40.800 -0.003 0.000 1.609 58 D HN 0.291 nan 8.370 nan 0.000 0.523 59 D N 1.914 122.299 120.400 -0.025 0.000 2.390 59 D HA 0.282 4.921 4.640 -0.000 0.000 0.249 59 D C 0.121 176.436 176.300 0.025 0.000 1.144 59 D CA 0.070 54.077 54.000 0.012 0.000 0.880 59 D CB 1.435 42.240 40.800 0.009 0.000 1.182 59 D HN 0.232 nan 8.370 nan 0.000 0.451 60 V N 0.517 120.469 119.914 0.062 0.000 2.914 60 V HA 0.460 4.580 4.120 -0.000 0.000 0.314 60 V C -1.887 174.238 176.094 0.050 0.000 1.084 60 V CA -1.581 60.739 62.300 0.032 0.000 0.963 60 V CB 2.157 33.994 31.823 0.023 0.000 1.025 60 V HN 0.259 nan 8.190 nan 0.000 0.432 61 P HA 0.065 nan 4.420 nan 0.000 0.219 61 P C -0.143 177.120 177.300 -0.062 0.000 1.150 61 P CA 0.949 64.046 63.100 -0.006 0.000 0.814 61 P CB 0.300 31.980 31.700 -0.035 0.000 0.787 62 D N -1.847 118.445 120.400 -0.180 0.000 2.533 62 D HA 0.481 5.121 4.640 -0.000 0.000 0.247 62 D C 0.704 176.613 176.300 -0.652 0.000 1.056 62 D CA -0.599 53.169 54.000 -0.387 0.000 1.054 62 D CB 0.781 41.425 40.800 -0.260 0.000 1.400 62 D HN -0.212 nan 8.370 nan 0.000 0.533 63 A N 0.060 122.429 122.820 -0.751 0.000 2.123 63 A HA 0.179 4.499 4.320 -0.000 0.000 0.214 63 A C 0.703 178.171 177.584 -0.193 0.000 1.152 63 A CA 0.998 52.747 52.037 -0.480 0.000 0.728 63 A CB -0.033 18.823 19.000 -0.240 0.000 0.814 63 A HN 0.367 nan 8.150 nan 0.000 0.464 64 R N -2.924 117.375 120.500 -0.335 0.000 2.781 64 R HA 0.574 4.913 4.340 -0.000 0.000 0.269 64 R C -0.958 174.896 176.300 -0.743 0.000 1.025 64 R CA -0.103 55.603 56.100 -0.657 0.000 0.914 64 R CB 2.132 32.155 30.300 -0.462 0.000 1.236 64 R HN 0.537 nan 8.270 nan 0.000 0.465 65 G N 1.085 109.155 108.800 -1.216 0.000 2.380 65 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.250 65 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.250 65 G C -0.804 173.863 174.900 -0.389 0.000 1.578 65 G CA -0.728 44.008 45.100 -0.608 0.000 0.974 65 G HN 0.534 nan 8.290 nan 0.000 0.680 66 D N 0.762 121.089 120.400 -0.121 0.000 2.103 66 D HA -0.041 4.598 4.640 -0.000 0.000 0.199 66 D C 2.325 178.622 176.300 -0.006 0.000 0.978 66 D CA 0.786 54.831 54.000 0.074 0.000 0.829 66 D CB 0.243 41.098 40.800 0.093 0.000 0.981 66 D HN 0.318 nan 8.370 nan 0.000 0.464 67 K N 0.669 121.035 120.400 -0.056 0.000 2.057 67 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 67 K C 2.070 178.601 176.600 -0.115 0.000 1.050 67 K CA 0.521 56.765 56.287 -0.071 0.000 0.935 67 K CB -0.497 31.962 32.500 -0.067 0.000 0.715 67 K HN 0.211 nan 8.250 nan 0.000 0.439 68 M N 0.318 119.827 119.600 -0.150 0.000 2.117 68 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 68 M C 1.877 178.010 176.300 -0.279 0.000 1.065 68 M CA 1.706 56.892 55.300 -0.190 0.000 1.114 68 M CB -0.012 32.468 32.600 -0.201 0.000 1.361 68 M HN -0.042 nan 8.290 nan 0.000 0.408 69 S N 0.261 115.797 115.700 -0.273 0.000 2.383 69 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 69 S C 1.725 176.039 174.600 -0.477 0.000 1.026 69 S CA 1.524 59.430 58.200 -0.489 0.000 0.981 69 S CB -0.366 62.824 63.200 -0.016 0.000 0.818 69 S HN 0.617 nan 8.310 nan 0.000 0.472 70 Q N 0.974 120.654 119.800 -0.199 0.000 2.050 70 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 70 Q C 1.180 177.087 176.000 -0.154 0.000 0.980 70 Q CA 1.618 57.346 55.803 -0.124 0.000 0.840 70 Q CB -0.175 28.531 28.738 -0.054 0.000 0.898 70 Q HN 0.355 nan 8.270 nan 0.000 0.424 71 D N -0.067 120.232 120.400 -0.168 0.000 2.123 71 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 71 D C 2.053 178.252 176.300 -0.168 0.000 0.992 71 D CA 1.425 55.341 54.000 -0.141 0.000 0.833 71 D CB -0.243 40.480 40.800 -0.128 0.000 0.954 71 D HN 0.157 nan 8.370 nan 0.000 0.455 72 S N 0.208 115.735 115.700 -0.288 0.000 2.356 72 S HA -0.166 4.303 4.470 -0.000 0.000 0.223 72 S C 1.820 176.327 174.600 -0.155 0.000 1.032 72 S CA 1.080 59.111 58.200 -0.281 0.000 1.005 72 S CB -0.182 62.689 63.200 -0.548 0.000 0.867 72 S HN 0.177 nan 8.310 nan 0.000 0.449 73 M N 1.441 120.922 119.600 -0.197 0.000 2.108 73 M HA -0.032 4.448 4.480 -0.000 0.000 0.261 73 M C 1.765 178.070 176.300 0.009 0.000 1.066 73 M CA 1.620 56.947 55.300 0.046 0.000 1.107 73 M CB -0.542 32.108 32.600 0.084 0.000 1.356 73 M HN 0.144 nan 8.290 nan 0.000 0.406 74 M N -0.163 119.417 119.600 -0.033 0.000 2.132 74 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 74 M C 2.178 178.464 176.300 -0.023 0.000 1.065 74 M CA 1.612 56.898 55.300 -0.023 0.000 1.122 74 M CB -1.511 31.069 32.600 -0.033 0.000 1.365 74 M HN 0.375 nan 8.290 nan 0.000 0.411 75 K N 0.672 121.051 120.400 -0.035 0.000 2.025 75 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 75 K C 2.010 178.599 176.600 -0.019 0.000 1.049 75 K CA 1.070 57.339 56.287 -0.030 0.000 0.933 75 K CB -0.134 32.341 32.500 -0.041 0.000 0.714 75 K HN 0.294 nan 8.250 nan 0.000 0.438 76 L N 0.818 122.036 121.223 -0.009 0.000 2.083 76 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 76 L C 2.500 179.366 176.870 -0.007 0.000 1.083 76 L CA 1.308 56.146 54.840 -0.004 0.000 0.752 76 L CB -0.263 41.806 42.059 0.017 0.000 0.899 76 L HN 0.150 nan 8.230 nan 0.000 0.433 77 K N -0.130 120.270 120.400 -0.001 0.000 2.097 77 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 77 K C 2.142 178.736 176.600 -0.009 0.000 1.050 77 K CA 1.078 57.361 56.287 -0.005 0.000 0.938 77 K CB -0.327 32.173 32.500 0.000 0.000 0.718 77 K HN 0.376 nan 8.250 nan 0.000 0.442 78 G N 1.252 110.047 108.800 -0.010 0.000 2.418 78 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 78 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 78 G C 1.476 176.370 174.900 -0.009 0.000 1.158 78 G CA 0.711 45.805 45.100 -0.010 0.000 0.771 78 G HN 0.134 nan 8.290 nan 0.000 0.545 79 M N 0.742 120.336 119.600 -0.011 0.000 2.132 79 M HA 0.046 4.526 4.480 -0.000 0.000 0.263 79 M C 3.045 179.341 176.300 -0.007 0.000 1.065 79 M CA 1.326 56.621 55.300 -0.010 0.000 1.122 79 M CB -0.192 32.400 32.600 -0.014 0.000 1.365 79 M HN 0.300 nan 8.290 nan 0.000 0.411 80 A N 0.365 123.180 122.820 -0.010 0.000 1.972 80 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 80 A C 2.339 179.921 177.584 -0.005 0.000 1.169 80 A CA 1.852 53.883 52.037 -0.009 0.000 0.635 80 A CB -0.806 18.182 19.000 -0.020 0.000 0.810 80 A HN 0.501 nan 8.150 nan 0.000 0.446 81 A N -0.223 122.593 122.820 -0.006 0.000 1.929 81 A HA 0.254 4.574 4.320 -0.000 0.000 0.216 81 A C 2.471 180.058 177.584 0.005 0.000 1.176 81 A CA 1.724 53.760 52.037 -0.003 0.000 0.628 81 A CB -0.908 18.089 19.000 -0.005 0.000 0.816 81 A HN 0.996 nan 8.150 nan 0.000 0.444 82 A N -0.359 122.463 122.820 0.004 0.000 1.933 82 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 82 A C 2.353 179.945 177.584 0.013 0.000 1.175 82 A CA 1.931 53.971 52.037 0.006 0.000 0.628 82 A CB -1.262 17.739 19.000 0.002 0.000 0.814 82 A HN 0.678 nan 8.150 nan 0.000 0.444 83 G N -0.792 108.017 108.800 0.016 0.000 2.402 83 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.216 83 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.216 83 G C 1.708 176.636 174.900 0.047 0.000 1.162 83 G CA 0.905 46.021 45.100 0.027 0.000 0.777 83 G HN 0.554 nan 8.290 nan 0.000 0.539 84 R N 0.928 121.461 120.500 0.055 0.000 2.120 84 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 84 R C 2.689 179.032 176.300 0.072 0.000 1.123 84 R CA 1.702 57.859 56.100 0.094 0.000 0.975 84 R CB -0.222 30.111 30.300 0.055 0.000 0.866 84 R HN 0.461 nan 8.270 nan 0.000 0.446 85 S N -0.506 115.218 115.700 0.040 0.000 2.515 85 S HA -0.038 4.431 4.470 -0.000 0.000 0.231 85 S C 1.125 175.739 174.600 0.024 0.000 0.987 85 S CA 0.463 58.681 58.200 0.029 0.000 0.936 85 S CB 0.306 63.516 63.200 0.017 0.000 0.766 85 S HN 0.359 nan 8.310 nan 0.000 0.528 86 Q N 0.198 120.013 119.800 0.026 0.000 2.157 86 Q HA 0.308 4.648 4.340 -0.000 0.000 0.229 86 Q C 0.995 177.002 176.000 0.011 0.000 0.827 86 Q CA 0.345 56.157 55.803 0.015 0.000 1.055 86 Q CB 0.686 29.431 28.738 0.011 0.000 1.157 86 Q HN 0.726 nan 8.270 nan 0.000 0.482 87 G N 1.525 110.336 108.800 0.019 0.000 2.162 87 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 87 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 87 G C 0.041 174.925 174.900 -0.026 0.000 0.976 87 G CA 0.089 45.180 45.100 -0.015 0.000 0.655 87 G HN 0.383 nan 8.290 nan 0.000 0.533 88 Q N 0.267 120.092 119.800 0.041 0.000 2.278 88 Q HA 0.608 4.948 4.340 -0.000 0.000 0.257 88 Q C -0.129 175.982 176.000 0.184 0.000 0.928 88 Q CA -0.396 55.441 55.803 0.058 0.000 0.932 88 Q CB 1.311 30.075 28.738 0.043 0.000 1.221 88 Q HN 0.660 nan 8.270 nan 0.000 0.434 89 H N 0.711 119.778 119.070 -0.005 0.000 2.616 89 H HA 0.323 4.879 4.556 -0.000 0.000 0.353 89 H C -0.394 174.930 175.328 -0.008 0.000 1.170 89 H CA -1.102 54.942 56.048 -0.007 0.000 1.212 89 H CB 1.647 31.404 29.762 -0.008 0.000 1.653 89 H HN 0.351 nan 8.280 nan 0.000 0.537 90 K N 1.470 121.911 120.400 0.068 0.000 2.319 90 K HA -0.018 4.302 4.320 -0.000 0.000 0.265 90 K C 0.158 176.780 176.600 0.037 0.000 1.000 90 K CA -0.151 56.151 56.287 0.024 0.000 0.943 90 K CB 0.729 33.214 32.500 -0.024 0.000 0.950 90 K HN 0.474 nan 8.250 nan 0.000 0.485 91 Q N 2.636 122.454 119.800 0.029 0.000 2.297 91 Q HA -0.005 4.335 4.340 -0.000 0.000 0.267 91 Q C -0.570 175.436 176.000 0.010 0.000 1.006 91 Q CA -0.023 55.798 55.803 0.031 0.000 0.896 91 Q CB 0.677 29.441 28.738 0.043 0.000 1.186 91 Q HN 0.335 nan 8.270 nan 0.000 0.392 92 R N 4.229 124.726 120.500 -0.004 0.000 2.389 92 R HA 0.352 4.692 4.340 -0.000 0.000 0.295 92 R C -0.110 176.151 176.300 -0.066 0.000 1.075 92 R CA 0.139 56.206 56.100 -0.056 0.000 1.005 92 R CB 0.335 30.592 30.300 -0.073 0.000 0.987 92 R HN 0.678 nan 8.270 nan 0.000 0.452 93 I N -0.747 119.758 120.570 -0.108 0.000 3.354 93 I HA 0.597 4.767 4.170 -0.000 0.000 0.316 93 I C -1.455 174.561 176.117 -0.168 0.000 1.182 93 I CA -1.405 59.861 61.300 -0.056 0.000 0.942 93 I CB 1.892 39.931 38.000 0.065 0.000 1.299 93 I HN 0.494 nan 8.210 nan 0.000 0.473 94 W N 1.504 122.856 121.300 0.088 0.000 2.587 94 W HA 0.681 5.341 4.660 -0.000 0.000 0.324 94 W C -1.085 175.505 176.519 0.119 0.000 1.040 94 W CA -0.875 56.529 57.345 0.098 0.000 1.222 94 W CB 2.143 31.645 29.460 0.069 0.000 1.381 94 W HN 0.128 nan 8.180 nan 0.000 0.483 95 V N 4.459 124.624 119.914 0.418 0.000 2.328 95 V HA 0.201 4.321 4.120 -0.000 0.000 0.278 95 V C -0.085 176.209 176.094 0.333 0.000 1.021 95 V CA -0.931 61.567 62.300 0.330 0.000 0.838 95 V CB 0.745 32.765 31.823 0.327 0.000 0.999 95 V HN 0.503 nan 8.190 nan 0.000 0.447 96 N N 5.909 124.744 118.700 0.225 0.000 2.425 96 N HA 0.483 5.223 4.740 -0.000 0.000 0.268 96 N C -1.115 174.466 175.510 0.118 0.000 0.991 96 N CA -0.359 52.783 53.050 0.154 0.000 0.931 96 N CB 1.349 39.886 38.487 0.082 0.000 1.130 96 N HN 0.572 nan 8.380 nan 0.000 0.493 97 I N 2.350 123.003 120.570 0.138 0.000 2.406 97 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 97 I C 0.188 176.376 176.117 0.118 0.000 0.999 97 I CA -0.353 60.998 61.300 0.084 0.000 1.124 97 I CB 1.660 39.721 38.000 0.101 0.000 1.289 97 I HN 0.576 nan 8.210 nan 0.000 0.441 98 S N 4.899 120.619 115.700 0.034 0.000 2.757 98 S HA 0.396 4.866 4.470 -0.000 0.000 0.285 98 S C 0.074 174.682 174.600 0.012 0.000 1.196 98 S CA -0.724 57.535 58.200 0.097 0.000 0.856 98 S CB 1.051 64.301 63.200 0.084 0.000 1.212 98 S HN 0.321 nan 8.310 nan 0.000 0.516 99 L N 1.903 123.167 121.223 0.068 0.000 2.265 99 L HA 0.099 4.439 4.340 -0.000 0.000 0.215 99 L C 2.516 179.401 176.870 0.025 0.000 1.117 99 L CA 1.832 56.698 54.840 0.043 0.000 0.782 99 L CB -1.305 40.794 42.059 0.067 0.000 0.914 99 L HN 0.801 nan 8.230 nan 0.000 0.441 100 S N -1.111 114.602 115.700 0.022 0.000 2.522 100 S HA 0.368 4.838 4.470 -0.000 0.000 0.227 100 S C 1.249 175.858 174.600 0.015 0.000 0.986 100 S CA 0.529 58.739 58.200 0.016 0.000 0.929 100 S CB -0.051 63.156 63.200 0.013 0.000 0.769 100 S HN 0.621 nan 8.310 nan 0.000 0.529 101 G N 1.351 110.154 108.800 0.006 0.000 2.501 101 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.213 101 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.213 101 G C -0.895 173.991 174.900 -0.023 0.000 1.158 101 G CA -0.588 44.516 45.100 0.007 0.000 1.079 101 G HN 0.307 nan 8.290 nan 0.000 0.586 102 I N 1.210 121.764 120.570 -0.027 0.000 2.441 102 I HA 0.525 4.695 4.170 -0.000 0.000 0.295 102 I C 0.018 176.111 176.117 -0.039 0.000 0.994 102 I CA -0.628 60.647 61.300 -0.041 0.000 1.144 102 I CB 1.997 39.928 38.000 -0.115 0.000 1.314 102 I HN 0.337 nan 8.210 nan 0.000 0.445 103 K N 6.185 126.585 120.400 -0.000 0.000 2.345 103 K HA 0.570 4.890 4.320 -0.000 0.000 0.255 103 K C -1.197 175.440 176.600 0.061 0.000 0.934 103 K CA -0.758 55.527 56.287 -0.003 0.000 0.801 103 K CB 2.277 34.786 32.500 0.015 0.000 1.137 103 K HN 0.358 nan 8.250 nan 0.000 0.424 104 I N 5.326 125.932 120.570 0.060 0.000 2.312 104 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 104 I C -0.065 176.144 176.117 0.153 0.000 1.008 104 I CA -0.484 60.906 61.300 0.149 0.000 1.226 104 I CB 0.631 38.759 38.000 0.213 0.000 1.371 104 I HN 0.505 nan 8.210 nan 0.000 0.468 105 I N 4.422 125.109 120.570 0.196 0.000 2.474 105 I HA 0.234 4.403 4.170 -0.000 0.000 0.294 105 I C 0.035 176.286 176.117 0.222 0.000 1.005 105 I CA -0.832 60.586 61.300 0.197 0.000 1.113 105 I CB 2.288 40.421 38.000 0.221 0.000 1.289 105 I HN 0.448 nan 8.210 nan 0.000 0.436 106 D N 4.233 124.729 120.400 0.161 0.000 2.417 106 D HA -0.037 4.603 4.640 -0.000 0.000 0.250 106 D C 1.102 177.515 176.300 0.188 0.000 1.166 106 D CA 0.336 54.416 54.000 0.132 0.000 0.881 106 D CB 1.071 41.925 40.800 0.090 0.000 1.164 106 D HN 0.591 nan 8.370 nan 0.000 0.467 107 E N 2.917 123.191 120.200 0.124 0.000 2.150 107 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 107 E C 1.106 177.804 176.600 0.163 0.000 0.985 107 E CA 0.805 57.293 56.400 0.147 0.000 0.814 107 E CB 0.307 29.929 29.700 -0.131 0.000 0.752 107 E HN 0.426 nan 8.360 nan 0.000 0.466 108 K N -0.306 120.151 120.400 0.095 0.000 2.031 108 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 108 K C 2.357 179.005 176.600 0.081 0.000 1.049 108 K CA 1.749 58.083 56.287 0.078 0.000 0.939 108 K CB -0.247 32.282 32.500 0.049 0.000 0.717 108 K HN 0.249 nan 8.250 nan 0.000 0.438 109 T N -3.295 111.306 114.554 0.078 0.000 3.040 109 T HA 0.173 4.523 4.350 -0.000 0.000 0.252 109 T C 1.478 176.219 174.700 0.068 0.000 1.064 109 T CA 0.851 62.988 62.100 0.062 0.000 1.110 109 T CB 0.414 69.310 68.868 0.046 0.000 0.921 109 T HN 0.352 nan 8.240 nan 0.000 0.480 110 G N 0.926 109.785 108.800 0.098 0.000 2.176 110 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.253 110 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.253 110 G C 0.080 175.015 174.900 0.058 0.000 0.979 110 G CA -0.029 45.123 45.100 0.086 0.000 0.641 110 G HN 0.724 nan 8.290 nan 0.000 0.530 111 V N 1.840 121.786 119.914 0.054 0.000 2.637 111 V HA 0.299 4.419 4.120 -0.000 0.000 0.296 111 V C 1.301 177.414 176.094 0.031 0.000 1.046 111 V CA -0.033 62.285 62.300 0.030 0.000 1.066 111 V CB 1.288 33.122 31.823 0.019 0.000 0.968 111 V HN 0.311 nan 8.190 nan 0.000 0.483 112 I N 4.246 124.822 120.570 0.009 0.000 2.347 112 I HA 0.111 4.281 4.170 -0.000 0.000 0.294 112 I C 1.217 177.309 176.117 -0.042 0.000 1.090 112 I CA 0.046 61.347 61.300 0.001 0.000 1.314 112 I CB 0.773 38.766 38.000 -0.011 0.000 1.423 112 I HN 0.689 nan 8.210 nan 0.000 0.503 113 E N 4.068 124.243 120.200 -0.042 0.000 2.072 113 E HA -0.022 4.327 4.350 -0.000 0.000 0.190 113 E C -0.427 175.886 176.600 -0.478 0.000 0.982 113 E CA 1.434 57.723 56.400 -0.185 0.000 0.803 113 E CB 0.246 29.929 29.700 -0.028 0.000 0.755 113 E HN 0.608 nan 8.360 nan 0.000 0.453 114 H N -1.673 117.367 119.070 -0.050 0.000 2.996 114 H HA 0.438 4.994 4.556 -0.000 0.000 0.368 114 H C -1.139 174.000 175.328 -0.315 0.000 1.185 114 H CA -0.795 55.142 56.048 -0.186 0.000 1.160 114 H CB 1.637 31.227 29.762 -0.286 0.000 1.820 114 H HN -0.109 nan 8.280 nan 0.000 0.547 115 E N 1.671 121.728 120.200 -0.237 0.000 2.265 115 E HA 0.262 4.612 4.350 -0.000 0.000 0.262 115 E C -1.466 175.041 176.600 -0.154 0.000 0.889 115 E CA -0.732 55.553 56.400 -0.191 0.000 0.789 115 E CB 0.901 30.566 29.700 -0.058 0.000 1.221 115 E HN 0.748 nan 8.360 nan 0.000 0.414 116 H N 4.495 123.562 119.070 -0.005 0.000 2.685 116 H HA 0.317 4.873 4.556 -0.000 0.000 0.307 116 H C -2.336 172.980 175.328 -0.020 0.000 1.017 116 H CA -2.353 53.683 56.048 -0.021 0.000 1.237 116 H CB 1.341 31.070 29.762 -0.054 0.000 1.409 116 H HN 0.290 nan 8.280 nan 0.000 0.488 117 P HA -0.107 nan 4.420 nan 0.000 0.268 117 P C 1.062 178.385 177.300 0.039 0.000 1.205 117 P CA -0.021 63.111 63.100 0.054 0.000 0.771 117 P CB 1.180 32.903 31.700 0.040 0.000 0.858 118 V N 2.627 122.558 119.914 0.028 0.000 2.380 118 V HA -0.297 3.822 4.120 -0.000 0.000 0.251 118 V C 1.776 177.793 176.094 -0.129 0.000 1.063 118 V CA 2.629 64.932 62.300 0.006 0.000 1.055 118 V CB -1.581 30.265 31.823 0.038 0.000 0.657 118 V HN 0.715 nan 8.190 nan 0.000 0.455 119 N N -0.580 118.072 118.700 -0.080 0.000 2.521 119 N HA -0.092 4.648 4.740 -0.000 0.000 0.188 119 N C 1.332 176.808 175.510 -0.057 0.000 1.146 119 N CA 0.594 53.591 53.050 -0.089 0.000 0.893 119 N CB -0.031 38.428 38.487 -0.046 0.000 0.975 119 N HN 0.225 nan 8.380 nan 0.000 0.451 120 K N 0.107 120.488 120.400 -0.032 0.000 2.374 120 K HA 0.291 4.611 4.320 -0.000 0.000 0.202 120 K C -0.168 176.441 176.600 0.015 0.000 1.040 120 K CA -0.118 56.169 56.287 -0.000 0.000 1.085 120 K CB 0.771 33.284 32.500 0.023 0.000 0.873 120 K HN 0.313 nan 8.250 nan 0.000 0.539 121 I N 2.282 122.849 120.570 -0.007 0.000 2.301 121 I HA 0.012 4.181 4.170 -0.000 0.000 0.292 121 I C 1.166 177.316 176.117 0.054 0.000 1.046 121 I CA -0.085 61.255 61.300 0.066 0.000 1.282 121 I CB 1.327 39.397 38.000 0.115 0.000 1.409 121 I HN -0.044 nan 8.210 nan 0.000 0.484 122 S N 5.708 121.511 115.700 0.172 0.000 2.503 122 S HA 0.203 4.672 4.470 -0.000 0.000 0.215 122 S C 0.044 174.848 174.600 0.339 0.000 1.003 122 S CA -0.075 58.239 58.200 0.190 0.000 0.910 122 S CB 0.233 63.554 63.200 0.202 0.000 0.790 122 S HN 0.492 nan 8.310 nan 0.000 0.514 123 F N 1.126 121.195 119.950 0.198 0.000 2.622 123 F HA 0.543 5.070 4.527 0.000 0.000 0.318 123 F C -2.090 173.887 175.800 0.295 0.000 1.135 123 F CA -1.527 56.601 58.000 0.214 0.000 1.015 123 F CB 1.296 40.401 39.000 0.175 0.000 1.275 123 F HN -0.095 nan 8.300 nan 0.000 0.457 124 I N 5.072 125.416 120.570 -0.377 0.000 2.339 124 I HA 0.556 4.726 4.170 -0.000 0.000 0.290 124 I C -0.181 175.615 176.117 -0.536 0.000 0.994 124 I CA -0.612 60.563 61.300 -0.208 0.000 1.191 124 I CB 0.972 38.890 38.000 -0.136 0.000 1.343 124 I HN 0.724 nan 8.210 nan 0.000 0.458 125 A N 7.372 130.145 122.820 -0.079 0.000 2.273 125 A HA 0.632 4.952 4.320 -0.000 0.000 0.315 125 A C 0.128 177.825 177.584 0.188 0.000 1.256 125 A CA -0.676 51.395 52.037 0.057 0.000 0.851 125 A CB 0.627 19.908 19.000 0.467 0.000 1.172 125 A HN 0.714 nan 8.150 nan 0.000 0.508 126 R N 1.242 121.802 120.500 0.100 0.000 2.539 126 R HA 0.269 4.609 4.340 -0.000 0.000 0.275 126 R C -0.801 175.586 176.300 0.145 0.000 1.077 126 R CA -0.131 56.038 56.100 0.116 0.000 1.097 126 R CB 0.666 30.993 30.300 0.045 0.000 1.018 126 R HN 0.721 nan 8.270 nan 0.000 0.483 127 D N 3.047 123.536 120.400 0.148 0.000 2.454 127 D HA 0.018 4.658 4.640 -0.000 0.000 0.225 127 D C 0.609 176.957 176.300 0.080 0.000 1.081 127 D CA -0.179 53.894 54.000 0.122 0.000 0.864 127 D CB 1.538 42.416 40.800 0.130 0.000 1.040 127 D HN 0.248 nan 8.370 nan 0.000 0.517 128 V N 3.750 123.702 119.914 0.064 0.000 2.867 128 V HA -0.162 3.958 4.120 -0.000 0.000 0.260 128 V C 1.918 178.033 176.094 0.035 0.000 1.099 128 V CA 2.707 65.033 62.300 0.044 0.000 1.122 128 V CB -0.476 31.369 31.823 0.037 0.000 0.708 128 V HN 0.786 nan 8.190 nan 0.000 0.490 129 T N -3.233 111.343 114.554 0.037 0.000 3.107 129 T HA 0.087 4.437 4.350 -0.000 0.000 0.249 129 T C 0.421 175.139 174.700 0.029 0.000 1.096 129 T CA 0.354 62.470 62.100 0.028 0.000 1.012 129 T CB 0.022 68.903 68.868 0.023 0.000 0.977 129 T HN 0.464 nan 8.240 nan 0.000 0.527 130 D N 0.152 120.575 120.400 0.039 0.000 2.890 130 D HA 0.304 4.944 4.640 -0.000 0.000 0.233 130 D C -0.127 176.200 176.300 0.044 0.000 1.306 130 D CA -0.572 53.451 54.000 0.038 0.000 0.929 130 D CB 1.341 42.166 40.800 0.043 0.000 1.512 130 D HN 0.077 nan 8.370 nan 0.000 0.568 131 N N 1.467 120.186 118.700 0.032 0.000 2.515 131 N HA 0.008 4.748 4.740 -0.000 0.000 0.185 131 N C 0.539 176.069 175.510 0.034 0.000 1.109 131 N CA 0.414 53.481 53.050 0.027 0.000 0.903 131 N CB 0.597 39.094 38.487 0.017 0.000 0.969 131 N HN 0.104 nan 8.380 nan 0.000 0.450 132 R N 0.313 120.840 120.500 0.044 0.000 2.748 132 R HA 0.431 4.771 4.340 -0.000 0.000 0.395 132 R C -1.023 175.328 176.300 0.084 0.000 1.128 132 R CA -0.208 55.924 56.100 0.054 0.000 1.042 132 R CB 1.246 31.566 30.300 0.033 0.000 1.392 132 R HN -0.018 nan 8.270 nan 0.000 0.582 133 A N 0.936 123.830 122.820 0.122 0.000 2.594 133 A HA 0.780 5.099 4.320 -0.000 0.000 0.295 133 A C -1.245 176.496 177.584 0.261 0.000 1.071 133 A CA -0.764 51.358 52.037 0.142 0.000 0.685 133 A CB 1.334 20.375 19.000 0.068 0.000 1.285 133 A HN 0.295 nan 8.150 nan 0.000 0.405 134 F N -1.044 118.919 119.950 0.023 0.000 2.858 134 F HA 0.840 5.367 4.527 -0.000 0.000 0.319 134 F C -0.208 175.608 175.800 0.026 0.000 1.166 134 F CA -0.132 57.892 58.000 0.040 0.000 0.899 134 F CB 0.693 39.693 39.000 0.001 0.000 1.332 134 F HN 1.401 nan 8.300 nan 0.000 0.461 135 G N -0.057 108.676 108.800 -0.112 0.000 2.682 135 G HA2 0.650 4.610 3.960 -0.000 0.000 0.290 135 G HA3 0.650 4.610 3.960 -0.000 0.000 0.290 135 G C -2.551 172.313 174.900 -0.059 0.000 1.425 135 G CA -0.517 44.270 45.100 -0.522 0.000 0.807 135 G HN 1.605 nan 8.290 nan 0.000 0.482 136 Y N -2.133 117.956 120.300 -0.352 0.000 2.581 136 Y HA 0.740 5.290 4.550 -0.000 0.000 0.337 136 Y C -1.149 174.810 175.900 0.098 0.000 1.108 136 Y CA -1.565 56.549 58.100 0.023 0.000 1.033 136 Y CB 1.221 39.724 38.460 0.072 0.000 1.318 136 Y HN 0.477 nan 8.280 nan 0.000 0.459 137 V N 2.821 123.020 119.914 0.475 0.000 2.532 137 V HA 0.705 4.825 4.120 -0.000 0.000 0.295 137 V C 0.125 176.437 176.094 0.363 0.000 1.041 137 V CA -0.413 62.132 62.300 0.408 0.000 0.926 137 V CB 0.908 32.992 31.823 0.436 0.000 0.992 137 V HN 1.218 nan 8.190 nan 0.000 0.457 138 C N 1.731 121.175 119.300 0.240 0.000 3.241 138 C HA 1.070 5.529 4.460 -0.000 0.000 0.312 138 C C 0.094 175.117 174.990 0.055 0.000 1.350 138 C CA -0.206 58.873 59.018 0.102 0.000 1.415 138 C CB 1.033 28.684 27.740 -0.149 0.000 1.770 138 C HN 1.999 nan 8.230 nan 0.000 0.466 139 G N 0.070 108.871 108.800 0.002 0.000 2.423 139 G HA2 0.512 4.472 3.960 -0.000 0.000 0.684 139 G HA3 0.512 4.472 3.960 -0.000 0.000 0.684 139 G C -0.240 174.596 174.900 -0.107 0.000 1.309 139 G CA 0.041 45.114 45.100 -0.045 0.000 0.950 139 G HN 2.199 nan 8.290 nan 0.000 0.587 140 G N -0.988 107.727 108.800 -0.141 0.000 2.563 140 G HA2 0.600 4.560 3.960 -0.000 0.000 0.283 140 G HA3 0.600 4.560 3.960 -0.000 0.000 0.283 140 G C 0.223 174.928 174.900 -0.324 0.000 1.309 140 G CA 0.515 45.531 45.100 -0.140 0.000 1.022 140 G HN 1.133 nan 8.290 nan 0.000 0.501 141 E N -1.189 118.921 120.200 -0.150 0.000 2.398 141 E HA 0.385 4.735 4.350 -0.000 0.000 0.263 141 E C 1.306 177.837 176.600 -0.115 0.000 1.046 141 E CA 0.752 57.105 56.400 -0.078 0.000 0.908 141 E CB 0.256 29.995 29.700 0.065 0.000 0.963 141 E HN 1.240 nan 8.360 nan 0.000 0.431 142 G N 3.291 112.083 108.800 -0.013 0.000 2.189 142 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.267 142 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.267 142 G C 0.057 174.926 174.900 -0.052 0.000 0.975 142 G CA 0.772 45.880 45.100 0.014 0.000 0.644 142 G HN 0.635 nan 8.290 nan 0.000 0.537 143 Q N -0.549 119.111 119.800 -0.232 0.000 2.903 143 Q HA 0.464 4.804 4.340 -0.000 0.000 0.342 143 Q C -0.570 175.293 176.000 -0.227 0.000 0.808 143 Q CA -0.659 55.049 55.803 -0.157 0.000 1.004 143 Q CB 0.031 28.706 28.738 -0.104 0.000 1.470 143 Q HN 0.559 nan 8.270 nan 0.000 0.387 144 H N 1.041 120.139 119.070 0.046 0.000 2.502 144 H HA 0.393 4.949 4.556 -0.000 0.000 0.327 144 H C -0.510 174.860 175.328 0.071 0.000 1.099 144 H CA 0.094 56.180 56.048 0.064 0.000 1.323 144 H CB 1.184 30.980 29.762 0.056 0.000 1.450 144 H HN 0.286 nan 8.280 nan 0.000 0.502 145 Q N 2.043 121.969 119.800 0.210 0.000 2.331 145 Q HA 0.260 4.600 4.340 -0.000 0.000 0.272 145 Q C -1.341 174.777 176.000 0.197 0.000 1.062 145 Q CA -0.919 54.970 55.803 0.143 0.000 0.806 145 Q CB 2.826 31.627 28.738 0.105 0.000 1.312 145 Q HN 0.493 nan 8.270 nan 0.000 0.431 146 F N 2.464 122.369 119.950 -0.075 0.000 2.415 146 F HA 0.487 5.014 4.527 -0.000 0.000 0.348 146 F C -1.379 174.241 175.800 -0.299 0.000 1.119 146 F CA -0.699 57.249 58.000 -0.087 0.000 1.069 146 F CB 0.485 39.442 39.000 -0.072 0.000 1.124 146 F HN 0.391 nan 8.300 nan 0.000 0.472 147 F N 5.166 124.482 119.950 -1.057 0.000 2.388 147 F HA 0.608 5.135 4.527 -0.000 0.000 0.358 147 F C 0.262 175.336 175.800 -1.210 0.000 1.122 147 F CA -0.755 56.648 58.000 -0.994 0.000 1.056 147 F CB 1.204 39.532 39.000 -1.120 0.000 1.155 147 F HN 0.603 nan 8.300 nan 0.000 0.461 148 A N 5.669 128.093 122.820 -0.659 0.000 2.276 148 A HA 0.773 5.093 4.320 -0.000 0.000 0.316 148 A C -0.690 176.674 177.584 -0.368 0.000 1.229 148 A CA -0.515 51.228 52.037 -0.490 0.000 0.851 148 A CB 0.249 19.174 19.000 -0.126 0.000 1.165 148 A HN 0.565 nan 8.150 nan 0.000 0.513 149 I N 2.345 122.626 120.570 -0.482 0.000 2.474 149 I HA 0.405 4.575 4.170 -0.000 0.000 0.294 149 I C -0.163 175.845 176.117 -0.181 0.000 1.005 149 I CA -0.663 60.422 61.300 -0.359 0.000 1.113 149 I CB 1.910 39.569 38.000 -0.569 0.000 1.289 149 I HN 0.525 nan 8.210 nan 0.000 0.436 150 K N 5.122 125.482 120.400 -0.066 0.000 2.367 150 K HA 0.338 4.658 4.320 -0.000 0.000 0.263 150 K C -0.299 176.319 176.600 0.030 0.000 1.000 150 K CA -0.304 55.978 56.287 -0.008 0.000 0.891 150 K CB 1.331 33.815 32.500 -0.027 0.000 1.117 150 K HN 0.821 nan 8.250 nan 0.000 0.443 151 T N -0.158 114.446 114.554 0.083 0.000 2.910 151 T HA 0.225 4.575 4.350 -0.000 0.000 0.293 151 T C 1.478 176.204 174.700 0.044 0.000 1.015 151 T CA -0.425 61.726 62.100 0.085 0.000 1.094 151 T CB 1.535 70.465 68.868 0.103 0.000 0.968 151 T HN 0.539 nan 8.240 nan 0.000 0.521 152 G N 1.178 110.000 108.800 0.037 0.000 2.408 152 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.217 152 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.217 152 G C 0.836 175.756 174.900 0.033 0.000 1.150 152 G CA 0.552 45.662 45.100 0.016 0.000 0.776 152 G HN 0.646 nan 8.290 nan 0.000 0.542 153 Q N -0.746 119.090 119.800 0.059 0.000 3.067 153 Q HA 0.338 4.677 4.340 -0.000 0.000 0.200 153 Q C 0.008 176.032 176.000 0.040 0.000 1.068 153 Q CA -0.620 55.217 55.803 0.057 0.000 0.800 153 Q CB -0.202 28.590 28.738 0.089 0.000 2.832 153 Q HN 0.133 nan 8.270 nan 0.000 0.405 154 Q N 0.089 119.908 119.800 0.032 0.000 2.352 154 Q HA 0.271 4.611 4.340 -0.000 0.000 0.260 154 Q C 0.437 176.416 176.000 -0.035 0.000 0.976 154 Q CA 0.191 55.997 55.803 0.006 0.000 0.881 154 Q CB 0.977 29.717 28.738 0.003 0.000 1.235 154 Q HN 0.734 nan 8.270 nan 0.000 0.419 155 A N 2.292 125.088 122.820 -0.040 0.000 2.021 155 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 155 A C 1.815 179.250 177.584 -0.248 0.000 1.163 155 A CA 1.072 53.042 52.037 -0.111 0.000 0.676 155 A CB -0.072 18.952 19.000 0.040 0.000 0.818 155 A HN 0.709 nan 8.150 nan 0.000 0.453 156 E N 0.840 120.951 120.200 -0.149 0.000 2.065 156 E HA -0.167 4.183 4.350 -0.000 0.000 0.201 156 E C -0.568 175.919 176.600 -0.188 0.000 1.016 156 E CA 2.358 58.667 56.400 -0.152 0.000 0.818 156 E CB -0.953 28.701 29.700 -0.077 0.000 0.749 156 E HN 0.474 nan 8.360 nan 0.000 0.453 157 P HA -0.166 nan 4.420 nan 0.000 0.218 157 P C 1.729 178.892 177.300 -0.228 0.000 1.148 157 P CA 1.103 64.143 63.100 -0.100 0.000 0.822 157 P CB -0.034 31.682 31.700 0.028 0.000 0.784 158 L N -0.674 120.229 121.223 -0.532 0.000 2.109 158 L HA -0.083 4.256 4.340 -0.000 0.000 0.207 158 L C 2.475 178.981 176.870 -0.607 0.000 1.086 158 L CA 0.989 55.368 54.840 -0.768 0.000 0.760 158 L CB -0.391 41.048 42.059 -1.032 0.000 0.910 158 L HN -0.216 nan 8.230 nan 0.000 0.437 159 V N -1.121 118.422 119.914 -0.618 0.000 2.427 159 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 159 V C 2.344 178.248 176.094 -0.316 0.000 1.051 159 V CA 1.458 63.453 62.300 -0.509 0.000 1.048 159 V CB -0.129 31.456 31.823 -0.397 0.000 0.666 159 V HN 0.249 nan 8.190 nan 0.000 0.456 160 V N -0.139 119.642 119.914 -0.221 0.000 2.427 160 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 160 V C 2.324 178.367 176.094 -0.084 0.000 1.051 160 V CA 1.983 64.209 62.300 -0.122 0.000 1.048 160 V CB -0.617 31.171 31.823 -0.057 0.000 0.666 160 V HN 0.542 nan 8.190 nan 0.000 0.456 161 D N 0.176 120.544 120.400 -0.054 0.000 2.123 161 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 161 D C 2.167 178.341 176.300 -0.209 0.000 0.992 161 D CA 1.323 55.374 54.000 0.086 0.000 0.833 161 D CB -0.091 40.840 40.800 0.219 0.000 0.954 161 D HN 0.342 nan 8.370 nan 0.000 0.455 162 L N 0.747 121.741 121.223 -0.382 0.000 2.046 162 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 162 L C 2.487 178.864 176.870 -0.822 0.000 1.077 162 L CA 0.968 55.395 54.840 -0.689 0.000 0.747 162 L CB -0.293 41.380 42.059 -0.643 0.000 0.896 162 L HN -0.069 nan 8.230 nan 0.000 0.432 163 K N -0.006 120.117 120.400 -0.462 0.000 2.026 163 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 163 K C 1.698 178.200 176.600 -0.164 0.000 1.048 163 K CA 1.325 57.441 56.287 -0.286 0.000 0.929 163 K CB -0.528 31.883 32.500 -0.148 0.000 0.713 163 K HN 0.311 nan 8.250 nan 0.000 0.439 164 D N 1.129 121.475 120.400 -0.091 0.000 2.144 164 D HA -0.138 4.501 4.640 -0.000 0.000 0.199 164 D C 1.960 178.276 176.300 0.027 0.000 0.984 164 D CA 0.528 54.569 54.000 0.068 0.000 0.834 164 D CB -0.260 40.696 40.800 0.259 0.000 0.955 164 D HN 0.012 nan 8.370 nan 0.000 0.465 165 L N 0.394 121.425 121.223 -0.319 0.000 1.989 165 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 165 L C 2.200 179.061 176.870 -0.016 0.000 1.071 165 L CA 1.657 56.198 54.840 -0.499 0.000 0.749 165 L CB -1.108 40.419 42.059 -0.888 0.000 0.890 165 L HN 0.022 nan 8.230 nan 0.000 0.431 166 F N -0.577 119.293 119.950 -0.134 0.000 2.161 166 F HA -0.289 4.238 4.527 -0.000 0.000 0.300 166 F C 2.726 178.538 175.800 0.020 0.000 1.089 166 F CA 1.106 59.075 58.000 -0.052 0.000 1.282 166 F CB -0.322 38.641 39.000 -0.061 0.000 1.010 166 F HN 0.348 nan 8.300 nan 0.000 0.485 167 Q N 0.624 120.548 119.800 0.207 0.000 2.084 167 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 167 Q C 2.219 178.344 176.000 0.208 0.000 0.978 167 Q CA 1.600 57.504 55.803 0.168 0.000 0.844 167 Q CB -0.113 28.693 28.738 0.114 0.000 0.898 167 Q HN 0.260 nan 8.270 nan 0.000 0.426 168 V N 1.027 121.055 119.914 0.190 0.000 2.307 168 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 168 V C 2.308 178.500 176.094 0.164 0.000 1.045 168 V CA 1.165 63.576 62.300 0.184 0.000 1.024 168 V CB -0.411 31.542 31.823 0.216 0.000 0.651 168 V HN 0.444 nan 8.190 nan 0.000 0.449 169 I N -0.650 120.016 120.570 0.161 0.000 2.248 169 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 169 I C 2.294 178.487 176.117 0.126 0.000 1.107 169 I CA 2.042 63.416 61.300 0.124 0.000 1.373 169 I CB -1.249 36.821 38.000 0.117 0.000 1.055 169 I HN 0.416 nan 8.210 nan 0.000 0.418 170 Y N 2.427 122.758 120.300 0.052 0.000 2.153 170 Y HA -0.186 4.363 4.550 -0.000 0.000 0.289 170 Y C 2.457 178.380 175.900 0.038 0.000 1.127 170 Y CA 1.672 59.794 58.100 0.037 0.000 1.131 170 Y CB -0.277 38.208 38.460 0.042 0.000 0.995 170 Y HN 0.169 nan 8.280 nan 0.000 0.505 171 N N -0.142 118.685 118.700 0.211 0.000 2.205 171 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 171 N C 1.886 177.404 175.510 0.015 0.000 1.015 171 N CA 1.562 54.680 53.050 0.113 0.000 0.862 171 N CB -0.603 37.970 38.487 0.144 0.000 0.986 171 N HN 0.297 nan 8.380 nan 0.000 0.429 172 V N 1.270 121.197 119.914 0.021 0.000 2.323 172 V HA -0.147 3.973 4.120 -0.000 0.000 0.244 172 V C 2.114 178.178 176.094 -0.049 0.000 1.041 172 V CA 1.404 63.704 62.300 0.001 0.000 1.025 172 V CB -0.267 31.571 31.823 0.026 0.000 0.656 172 V HN 0.281 nan 8.190 nan 0.000 0.451 173 K N -0.282 120.063 120.400 -0.091 0.000 2.057 173 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 173 K C 2.323 178.813 176.600 -0.183 0.000 1.049 173 K CA 0.996 57.204 56.287 -0.132 0.000 0.931 173 K CB -0.193 32.213 32.500 -0.158 0.000 0.714 173 K HN 0.138 nan 8.250 nan 0.000 0.440 174 K N 1.476 121.703 120.400 -0.288 0.000 2.148 174 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 174 K C 1.813 178.340 176.600 -0.121 0.000 1.050 174 K CA 1.301 57.430 56.287 -0.263 0.000 0.942 174 K CB 0.077 32.356 32.500 -0.368 0.000 0.724 174 K HN 0.071 nan 8.250 nan 0.000 0.446 175 K N 0.441 120.792 120.400 -0.082 0.000 2.116 175 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 175 K C 1.777 178.356 176.600 -0.035 0.000 1.052 175 K CA 0.964 57.228 56.287 -0.039 0.000 0.952 175 K CB 0.150 32.641 32.500 -0.016 0.000 0.729 175 K HN 0.167 nan 8.250 nan 0.000 0.446 176 E N 0.235 120.409 120.200 -0.043 0.000 2.285 176 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 176 E C 0.765 177.342 176.600 -0.038 0.000 0.997 176 E CA 0.640 57.020 56.400 -0.033 0.000 0.845 176 E CB 0.345 30.028 29.700 -0.029 0.000 0.782 176 E HN 0.241 nan 8.360 nan 0.000 0.491 177 E N 1.278 121.446 120.200 -0.054 0.000 2.501 177 E HA -0.010 4.339 4.350 -0.000 0.000 0.200 177 E C -0.436 176.140 176.600 -0.040 0.000 1.016 177 E CA -0.141 56.230 56.400 -0.049 0.000 0.921 177 E CB 0.411 30.074 29.700 -0.061 0.000 1.034 177 E HN 0.273 nan 8.360 nan 0.000 0.468 178 D N 0.000 120.379 120.400 -0.035 0.000 6.856 178 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 178 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 178 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 178 D HN 0.000 nan 8.370 nan 0.000 0.683