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 1kng_1_A DATA FIRST_RESID 50 DATA SEQUENCE RPAPQTALPP LEGLQADNVQ VPGLDPAAFK GKVSLVNVWA SWCVPCHDEA DATA SEQUENCE PLLTELGKDK RFQLVGINYK DAADNARRFL GRYGNPFGRV GVDANGRASI DATA SEQUENCE EWGVYGVPET FVVGREGTIV YKLVGPITPD NLRSVLLPQM EKAL 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 50 R HA 0.000 nan 4.340 nan 0.000 0.208 50 R C 0.000 176.231 176.300 -0.115 0.000 0.893 50 R CA 0.000 56.054 56.100 -0.076 0.000 0.921 50 R CB 0.000 30.247 30.300 -0.087 0.000 0.687 51 P HA 0.355 nan 4.420 nan 0.000 0.265 51 P C -0.076 177.061 177.300 -0.272 0.000 1.193 51 P CA 0.477 63.486 63.100 -0.152 0.000 0.765 51 P CB 1.058 32.690 31.700 -0.114 0.000 0.823 52 A N 5.768 128.384 122.820 -0.340 0.000 2.531 52 A HA 0.248 4.546 4.320 -0.036 0.000 0.236 52 A C -1.965 175.274 177.584 -0.574 0.000 1.062 52 A CA -0.767 50.896 52.037 -0.624 0.000 0.760 52 A CB -1.273 17.336 19.000 -0.653 0.000 0.995 52 A HN 0.413 nan 8.150 nan 0.000 0.501 53 P HA 0.062 nan 4.420 nan 0.000 0.267 53 P C -0.180 176.967 177.300 -0.256 0.000 1.200 53 P CA 0.108 62.850 63.100 -0.596 0.000 0.772 53 P CB 0.391 31.551 31.700 -0.901 0.000 0.855 54 Q N 0.439 120.168 119.800 -0.118 0.000 2.297 54 Q HA 0.068 4.386 4.340 -0.036 0.000 0.265 54 Q C 0.047 176.071 176.000 0.039 0.000 0.904 54 Q CA 0.208 56.009 55.803 -0.004 0.000 0.969 54 Q CB -1.011 27.718 28.738 -0.015 0.000 1.115 54 Q HN 0.484 nan 8.270 nan 0.000 0.433 55 T N -1.842 112.766 114.554 0.090 0.000 2.814 55 T HA 0.580 4.908 4.350 -0.036 0.000 0.297 55 T C 0.165 174.946 174.700 0.135 0.000 0.956 55 T CA -0.584 61.596 62.100 0.133 0.000 1.123 55 T CB 1.420 70.442 68.868 0.256 0.000 0.902 55 T HN 0.219 nan 8.240 nan 0.000 0.528 56 A N 4.348 127.214 122.820 0.077 0.000 2.317 56 A HA 0.789 5.087 4.320 -0.036 0.000 0.327 56 A C -0.408 177.198 177.584 0.036 0.000 1.178 56 A CA -0.997 51.069 52.037 0.049 0.000 0.817 56 A CB 0.687 19.702 19.000 0.025 0.000 1.189 56 A HN 0.931 nan 8.150 nan 0.000 0.489 57 L N 3.310 124.544 121.223 0.019 0.000 2.401 57 L HA 0.514 4.832 4.340 -0.036 0.000 0.266 57 L C -2.297 174.566 176.870 -0.012 0.000 0.991 57 L CA -2.089 52.752 54.840 0.001 0.000 0.818 57 L CB 2.864 44.916 42.059 -0.012 0.000 1.321 57 L HN 0.541 nan 8.230 nan 0.000 0.413 58 P HA 0.243 nan 4.420 nan 0.000 0.274 58 P C -2.766 174.524 177.300 -0.016 0.000 1.246 58 P CA -1.400 61.692 63.100 -0.013 0.000 0.795 58 P CB 0.065 31.758 31.700 -0.012 0.000 1.006 59 P HA 0.149 nan 4.420 nan 0.000 0.277 59 P C -0.496 176.809 177.300 0.007 0.000 1.271 59 P CA -0.426 62.675 63.100 0.003 0.000 0.795 59 P CB 0.478 32.186 31.700 0.013 0.000 1.101 60 L N 1.022 122.261 121.223 0.027 0.000 2.312 60 L HA 0.262 4.580 4.340 -0.036 0.000 0.287 60 L C 0.327 177.226 176.870 0.048 0.000 1.091 60 L CA -0.539 54.326 54.840 0.042 0.000 0.846 60 L CB -1.045 41.062 42.059 0.081 0.000 1.219 60 L HN 0.255 nan 8.230 nan 0.000 0.439 61 E N 3.956 124.177 120.200 0.035 0.000 2.529 61 E HA 0.364 4.692 4.350 -0.036 0.000 0.259 61 E C 1.212 177.838 176.600 0.044 0.000 0.966 61 E CA 1.279 57.699 56.400 0.034 0.000 0.937 61 E CB 0.256 29.971 29.700 0.025 0.000 0.923 61 E HN 0.836 nan 8.360 nan 0.000 0.468 62 G N 3.197 112.022 108.800 0.042 0.000 2.175 62 G HA2 -0.289 3.649 3.960 -0.036 0.000 0.244 62 G HA3 -0.289 3.649 3.960 -0.036 0.000 0.244 62 G C -0.101 174.832 174.900 0.055 0.000 0.982 62 G CA 0.099 45.225 45.100 0.045 0.000 0.641 62 G HN 0.589 nan 8.290 nan 0.000 0.527 63 L N 1.716 122.979 121.223 0.068 0.000 2.313 63 L HA 0.655 4.973 4.340 -0.036 0.000 0.282 63 L C 0.256 177.165 176.870 0.065 0.000 1.092 63 L CA -0.023 54.865 54.840 0.081 0.000 0.831 63 L CB 0.707 42.834 42.059 0.112 0.000 1.159 63 L HN 0.360 nan 8.230 nan 0.000 0.442 64 Q N 3.899 123.732 119.800 0.056 0.000 2.387 64 Q HA 0.872 5.191 4.340 -0.036 0.000 0.273 64 Q C -1.268 174.757 176.000 0.042 0.000 1.089 64 Q CA -1.041 54.788 55.803 0.044 0.000 0.824 64 Q CB 2.269 31.027 28.738 0.032 0.000 1.367 64 Q HN 0.805 nan 8.270 nan 0.000 0.443 65 A N 1.528 124.370 122.820 0.037 0.000 2.427 65 A HA 0.470 4.768 4.320 -0.036 0.000 0.298 65 A C -0.908 176.690 177.584 0.023 0.000 1.036 65 A CA -0.539 51.517 52.037 0.030 0.000 0.701 65 A CB 0.866 19.889 19.000 0.039 0.000 1.250 65 A HN 0.834 nan 8.150 nan 0.000 0.412 66 D N 1.160 121.570 120.400 0.016 0.000 2.751 66 D HA -0.204 4.414 4.640 -0.036 0.000 0.233 66 D C 0.351 176.658 176.300 0.013 0.000 1.149 66 D CA 1.942 55.949 54.000 0.012 0.000 0.682 66 D CB -1.021 39.786 40.800 0.011 0.000 1.068 66 D HN 0.883 nan 8.370 nan 0.000 0.429 67 N N -2.571 116.138 118.700 0.014 0.000 2.850 67 N HA -0.218 4.500 4.740 -0.036 0.000 0.249 67 N C -0.337 175.183 175.510 0.016 0.000 1.060 67 N CA 1.305 54.364 53.050 0.014 0.000 0.825 67 N CB -0.759 37.734 38.487 0.010 0.000 1.132 67 N HN 0.515 nan 8.380 nan 0.000 0.564 68 V N -3.236 116.690 119.914 0.019 0.000 2.962 68 V HA 0.716 4.814 4.120 -0.036 0.000 0.313 68 V C 0.338 176.447 176.094 0.026 0.000 1.099 68 V CA -1.140 61.172 62.300 0.020 0.000 0.971 68 V CB 2.083 33.916 31.823 0.017 0.000 1.028 68 V HN 0.053 nan 8.190 nan 0.000 0.430 69 Q N 1.915 121.731 119.800 0.025 0.000 2.286 69 Q HA 0.259 4.577 4.340 -0.036 0.000 0.290 69 Q C -0.484 175.536 176.000 0.034 0.000 1.049 69 Q CA 0.434 56.255 55.803 0.030 0.000 0.923 69 Q CB 0.810 29.564 28.738 0.025 0.000 1.183 69 Q HN 0.807 nan 8.270 nan 0.000 0.383 70 V N 8.627 128.569 119.914 0.046 0.000 2.521 70 V HA 0.206 4.305 4.120 -0.036 0.000 0.286 70 V C -1.862 174.256 176.094 0.041 0.000 1.034 70 V CA -1.203 61.130 62.300 0.054 0.000 1.045 70 V CB 0.612 32.484 31.823 0.082 0.000 0.974 70 V HN 0.886 nan 8.190 nan 0.000 0.480 71 P HA 0.251 nan 4.420 nan 0.000 0.273 71 P C 0.469 177.774 177.300 0.008 0.000 1.250 71 P CA 0.042 63.150 63.100 0.013 0.000 0.793 71 P CB 0.558 32.260 31.700 0.003 0.000 1.011 72 G N 0.041 108.838 108.800 -0.005 0.000 2.485 72 G HA2 0.366 4.305 3.960 -0.036 0.000 0.260 72 G HA3 0.366 4.305 3.960 -0.036 0.000 0.260 72 G C -1.054 173.824 174.900 -0.037 0.000 1.459 72 G CA -0.242 44.847 45.100 -0.018 0.000 1.060 72 G HN 0.480 nan 8.290 nan 0.000 0.546 73 L N 0.443 121.641 121.223 -0.041 0.000 2.265 73 L HA 0.458 4.776 4.340 -0.036 0.000 0.289 73 L C -0.886 175.954 176.870 -0.050 0.000 1.033 73 L CA -0.724 54.079 54.840 -0.061 0.000 0.814 73 L CB 1.342 43.382 42.059 -0.032 0.000 1.203 73 L HN 0.372 nan 8.230 nan 0.000 0.423 74 D N 6.778 127.123 120.400 -0.092 0.000 2.344 74 D HA 0.365 4.983 4.640 -0.036 0.000 0.239 74 D C -1.998 174.230 176.300 -0.120 0.000 1.064 74 D CA -1.712 52.248 54.000 -0.068 0.000 0.829 74 D CB 2.675 43.440 40.800 -0.057 0.000 1.129 74 D HN 0.375 nan 8.370 nan 0.000 0.506 75 P HA -0.076 nan 4.420 nan 0.000 0.225 75 P C 0.994 178.297 177.300 0.005 0.000 1.148 75 P CA 0.432 63.551 63.100 0.032 0.000 0.779 75 P CB 0.221 32.017 31.700 0.159 0.000 0.780 76 A N 0.640 123.446 122.820 -0.024 0.000 2.070 76 A HA 0.030 4.329 4.320 -0.036 0.000 0.220 76 A C 2.348 179.909 177.584 -0.038 0.000 1.159 76 A CA 1.466 53.501 52.037 -0.003 0.000 0.656 76 A CB -1.224 17.772 19.000 -0.005 0.000 0.800 76 A HN 0.240 nan 8.150 nan 0.000 0.453 77 A N -1.319 121.402 122.820 -0.164 0.000 2.121 77 A HA 0.116 4.414 4.320 -0.036 0.000 0.218 77 A C 1.630 179.125 177.584 -0.148 0.000 1.154 77 A CA 1.001 52.924 52.037 -0.191 0.000 0.679 77 A CB -0.650 18.176 19.000 -0.289 0.000 0.795 77 A HN 0.445 nan 8.150 nan 0.000 0.458 78 F N 0.504 120.497 119.950 0.073 0.000 2.367 78 F HA 0.077 4.622 4.527 0.029 0.000 0.298 78 F C 1.059 176.899 175.800 0.068 0.000 1.094 78 F CA 0.295 58.345 58.000 0.084 0.000 1.409 78 F CB -0.073 38.982 39.000 0.092 0.000 1.064 78 F HN -0.086 nan 8.300 nan 0.000 0.528 79 K N 0.823 121.349 120.400 0.209 0.000 2.451 79 K HA 0.252 4.550 4.320 -0.036 0.000 0.280 79 K C 1.268 177.933 176.600 0.108 0.000 1.020 79 K CA 0.844 57.213 56.287 0.137 0.000 1.008 79 K CB -0.012 32.544 32.500 0.094 0.000 0.917 79 K HN 0.377 nan 8.250 nan 0.000 0.478 80 G N 2.524 111.383 108.800 0.099 0.000 2.195 80 G HA2 -0.280 3.658 3.960 -0.036 0.000 0.246 80 G HA3 -0.280 3.658 3.960 -0.036 0.000 0.246 80 G C -0.008 174.947 174.900 0.090 0.000 0.984 80 G CA 0.187 45.334 45.100 0.079 0.000 0.633 80 G HN 0.513 nan 8.290 nan 0.000 0.525 81 K N -0.482 119.994 120.400 0.127 0.000 2.350 81 K HA 0.703 5.002 4.320 -0.036 0.000 0.241 81 K C -0.575 176.136 176.600 0.186 0.000 0.994 81 K CA -0.934 55.441 56.287 0.147 0.000 0.839 81 K CB 2.958 35.556 32.500 0.163 0.000 1.244 81 K HN 0.024 nan 8.250 nan 0.000 0.443 82 V N 1.937 121.983 119.914 0.220 0.000 2.350 82 V HA 0.273 4.371 4.120 -0.036 0.000 0.276 82 V C -0.609 175.675 176.094 0.317 0.000 1.028 82 V CA -0.450 62.014 62.300 0.273 0.000 0.860 82 V CB 1.179 33.215 31.823 0.355 0.000 0.990 82 V HN 0.701 nan 8.190 nan 0.000 0.453 83 S N 5.300 121.161 115.700 0.268 0.000 2.513 83 S HA 0.677 5.125 4.470 -0.036 0.000 0.299 83 S C -0.648 174.078 174.600 0.210 0.000 1.087 83 S CA -0.546 57.828 58.200 0.290 0.000 1.012 83 S CB 1.955 65.423 63.200 0.447 0.000 1.044 83 S HN 0.676 nan 8.310 nan 0.000 0.485 84 L N 3.333 124.672 121.223 0.193 0.000 2.307 84 L HA 0.711 5.030 4.340 -0.036 0.000 0.284 84 L C -1.524 175.475 176.870 0.216 0.000 1.023 84 L CA -0.619 54.315 54.840 0.158 0.000 0.810 84 L CB 0.964 43.069 42.059 0.077 0.000 1.231 84 L HN 0.416 nan 8.230 nan 0.000 0.423 85 V N 5.550 125.584 119.914 0.201 0.000 2.378 85 V HA 0.364 4.462 4.120 -0.036 0.000 0.288 85 V C -0.187 175.987 176.094 0.133 0.000 1.016 85 V CA -0.658 61.715 62.300 0.122 0.000 0.840 85 V CB 1.436 33.226 31.823 -0.056 0.000 0.994 85 V HN 0.792 nan 8.190 nan 0.000 0.431 86 N N 3.949 122.719 118.700 0.117 0.000 2.372 86 N HA 0.527 5.246 4.740 -0.036 0.000 0.291 86 N C -1.379 174.199 175.510 0.112 0.000 1.024 86 N CA -0.345 52.797 53.050 0.152 0.000 0.873 86 N CB 2.308 40.971 38.487 0.292 0.000 1.206 86 N HN 0.390 nan 8.380 nan 0.000 0.486 87 V N 5.280 125.226 119.914 0.053 0.000 2.347 87 V HA 0.571 4.669 4.120 -0.036 0.000 0.280 87 V C -0.223 175.848 176.094 -0.040 0.000 1.021 87 V CA -0.663 61.592 62.300 -0.074 0.000 0.847 87 V CB 0.562 32.297 31.823 -0.148 0.000 0.990 87 V HN 0.622 nan 8.190 nan 0.000 0.444 88 W N 3.468 124.617 121.300 -0.252 0.000 3.075 88 W HA 0.929 5.563 4.660 -0.043 0.000 0.334 88 W C -1.127 175.136 176.519 -0.427 0.000 1.243 88 W CA -1.223 55.923 57.345 -0.331 0.000 1.170 88 W CB 1.823 31.116 29.460 -0.278 0.000 1.452 88 W HN 0.703 nan 8.180 nan 0.000 0.572 89 A N 0.838 123.371 122.820 -0.479 0.000 2.572 89 A HA 0.508 4.806 4.320 -0.036 0.000 0.295 89 A C 0.571 177.737 177.584 -0.698 0.000 1.072 89 A CA 0.079 51.611 52.037 -0.841 0.000 0.691 89 A CB 1.380 19.503 19.000 -1.461 0.000 1.291 89 A HN 1.045 nan 8.150 nan 0.000 0.404 90 S N 0.435 115.830 115.700 -0.509 0.000 2.447 90 S HA -0.121 4.327 4.470 -0.036 0.000 0.233 90 S C 1.240 175.956 174.600 0.194 0.000 1.006 90 S CA 1.496 59.606 58.200 -0.149 0.000 0.957 90 S CB -0.518 62.793 63.200 0.184 0.000 0.773 90 S HN 1.113 nan 8.310 nan 0.000 0.507 91 W N 0.712 122.125 121.300 0.189 0.000 3.139 91 W HA 0.408 5.047 4.660 -0.036 0.000 0.260 91 W C 0.640 177.272 176.519 0.189 0.000 1.312 91 W CA -0.674 56.783 57.345 0.186 0.000 1.606 91 W CB -1.222 28.302 29.460 0.107 0.000 1.118 91 W HN 0.335 nan 8.180 nan 0.000 0.675 92 C N 2.988 122.290 119.300 0.003 0.000 2.394 92 C HA 0.371 4.809 4.460 -0.036 0.000 0.362 92 C C 1.869 176.999 174.990 0.234 0.000 1.268 92 C CA -0.266 58.780 59.018 0.046 0.000 1.828 92 C CB 0.455 27.988 27.740 -0.345 0.000 2.442 92 C HN 0.185 nan 8.230 nan 0.000 0.549 93 V N 7.237 127.281 119.914 0.216 0.000 2.270 93 V HA -0.030 4.068 4.120 -0.036 0.000 0.245 93 V C -0.356 175.840 176.094 0.170 0.000 1.043 93 V CA 2.058 64.469 62.300 0.185 0.000 1.014 93 V CB -1.348 30.547 31.823 0.120 0.000 0.645 93 V HN 0.751 nan 8.190 nan 0.000 0.447 94 P HA -0.071 nan 4.420 nan 0.000 0.222 94 P C 1.640 178.977 177.300 0.061 0.000 1.147 94 P CA 1.132 64.273 63.100 0.068 0.000 0.790 94 P CB -0.287 31.434 31.700 0.034 0.000 0.780 95 C N -1.798 117.553 119.300 0.084 0.000 2.440 95 C HA -0.121 4.317 4.460 -0.036 0.000 0.278 95 C C 2.575 177.619 174.990 0.090 0.000 1.295 95 C CA 0.623 59.678 59.018 0.062 0.000 1.738 95 C CB -1.993 25.739 27.740 -0.014 0.000 1.987 95 C HN 0.380 nan 8.230 nan 0.000 0.492 96 H N 0.637 119.773 119.070 0.111 0.000 2.357 96 H HA -0.113 4.422 4.556 -0.035 0.000 0.301 96 H C 1.719 176.903 175.328 -0.241 0.000 1.082 96 H CA 1.703 57.702 56.048 -0.082 0.000 1.342 96 H CB -0.255 29.562 29.762 0.092 0.000 1.389 96 H HN 0.505 nan 8.280 nan 0.000 0.511 97 D N 0.571 120.988 120.400 0.029 0.000 2.117 97 D HA -0.158 4.461 4.640 -0.036 0.000 0.197 97 D C 2.124 178.366 176.300 -0.096 0.000 0.987 97 D CA 1.389 55.374 54.000 -0.026 0.000 0.829 97 D CB -0.237 40.568 40.800 0.009 0.000 0.961 97 D HN 0.720 nan 8.370 nan 0.000 0.460 98 E N 0.522 120.662 120.200 -0.101 0.000 2.371 98 E HA 0.119 4.447 4.350 -0.036 0.000 0.194 98 E C 1.940 178.425 176.600 -0.192 0.000 1.012 98 E CA 0.565 56.897 56.400 -0.113 0.000 0.860 98 E CB 0.014 29.672 29.700 -0.070 0.000 0.811 98 E HN 0.106 nan 8.360 nan 0.000 0.502 99 A N 2.516 125.140 122.820 -0.327 0.000 1.883 99 A HA -0.094 4.204 4.320 -0.036 0.000 0.217 99 A C -0.060 177.310 177.584 -0.355 0.000 1.186 99 A CA 1.334 53.097 52.037 -0.456 0.000 0.624 99 A CB -1.382 17.018 19.000 -1.000 0.000 0.822 99 A HN 0.293 nan 8.150 nan 0.000 0.444 100 P HA -0.084 nan 4.420 nan 0.000 0.220 100 P C 1.340 178.563 177.300 -0.127 0.000 1.148 100 P CA 0.725 63.735 63.100 -0.150 0.000 0.803 100 P CB -0.121 31.527 31.700 -0.086 0.000 0.782 101 L N -1.695 119.451 121.223 -0.129 0.000 2.056 101 L HA -0.123 4.195 4.340 -0.036 0.000 0.207 101 L C 2.386 179.186 176.870 -0.117 0.000 1.078 101 L CA 1.197 55.977 54.840 -0.101 0.000 0.749 101 L CB -0.940 41.068 42.059 -0.084 0.000 0.901 101 L HN -0.039 nan 8.230 nan 0.000 0.433 102 L N -0.799 120.327 121.223 -0.160 0.000 2.093 102 L HA -0.167 4.152 4.340 -0.036 0.000 0.208 102 L C 2.645 179.378 176.870 -0.228 0.000 1.085 102 L CA 1.260 55.978 54.840 -0.202 0.000 0.755 102 L CB -0.762 41.129 42.059 -0.281 0.000 0.904 102 L HN 0.234 nan 8.230 nan 0.000 0.435 103 T N -0.771 113.651 114.554 -0.220 0.000 2.720 103 T HA -0.182 4.146 4.350 -0.036 0.000 0.268 103 T C 1.770 176.399 174.700 -0.119 0.000 1.037 103 T CA 1.298 63.290 62.100 -0.180 0.000 1.144 103 T CB -0.133 68.649 68.868 -0.143 0.000 0.864 103 T HN 0.327 nan 8.240 nan 0.000 0.444 104 E N 0.750 120.895 120.200 -0.093 0.000 2.077 104 E HA -0.076 4.252 4.350 -0.036 0.000 0.193 104 E C 2.253 178.828 176.600 -0.042 0.000 0.989 104 E CA 0.721 57.086 56.400 -0.058 0.000 0.800 104 E CB -0.480 29.191 29.700 -0.048 0.000 0.746 104 E HN 0.303 nan 8.360 nan 0.000 0.452 105 L N 1.033 122.225 121.223 -0.052 0.000 2.083 105 L HA -0.032 4.286 4.340 -0.036 0.000 0.209 105 L C 2.193 179.068 176.870 0.008 0.000 1.083 105 L CA 2.068 56.899 54.840 -0.015 0.000 0.752 105 L CB -0.924 41.112 42.059 -0.039 0.000 0.899 105 L HN 0.116 nan 8.230 nan 0.000 0.433 106 G N -1.137 107.634 108.800 -0.049 0.000 2.501 106 G HA2 -0.306 3.632 3.960 -0.036 0.000 0.220 106 G HA3 -0.306 3.632 3.960 -0.036 0.000 0.220 106 G C 1.610 176.506 174.900 -0.007 0.000 1.114 106 G CA 0.990 46.067 45.100 -0.039 0.000 0.757 106 G HN 0.538 nan 8.290 nan 0.000 0.559 107 K N 0.217 120.613 120.400 -0.007 0.000 2.365 107 K HA 0.023 4.321 4.320 -0.036 0.000 0.199 107 K C 1.097 177.706 176.600 0.016 0.000 1.045 107 K CA 1.051 57.337 56.287 -0.002 0.000 0.962 107 K CB -0.226 32.269 32.500 -0.009 0.000 0.759 107 K HN 0.356 nan 8.250 nan 0.000 0.469 108 D N 0.644 121.074 120.400 0.050 0.000 2.393 108 D HA 0.252 4.870 4.640 -0.036 0.000 0.232 108 D C 1.058 177.371 176.300 0.022 0.000 1.192 108 D CA 0.360 54.395 54.000 0.057 0.000 0.882 108 D CB 1.131 42.031 40.800 0.166 0.000 1.038 108 D HN 0.299 nan 8.370 nan 0.000 0.499 109 K N 3.614 123.989 120.400 -0.041 0.000 2.555 109 K HA -0.049 4.249 4.320 -0.036 0.000 0.193 109 K C 1.776 178.291 176.600 -0.143 0.000 1.032 109 K CA 0.613 56.867 56.287 -0.056 0.000 1.004 109 K CB -0.470 32.003 32.500 -0.045 0.000 0.804 109 K HN 0.487 nan 8.250 nan 0.000 0.496 110 R N -1.078 119.223 120.500 -0.332 0.000 2.235 110 R HA 0.145 4.463 4.340 -0.036 0.000 0.213 110 R C -0.275 175.668 176.300 -0.595 0.000 1.059 110 R CA 0.441 56.196 56.100 -0.576 0.000 0.997 110 R CB -0.111 29.593 30.300 -0.994 0.000 0.884 110 R HN 0.504 nan 8.270 nan 0.000 0.462 111 F N -0.335 119.638 119.950 0.039 0.000 2.561 111 F HA 0.307 4.809 4.527 -0.042 0.000 0.321 111 F C 0.149 175.990 175.800 0.069 0.000 1.065 111 F CA -1.290 56.746 58.000 0.059 0.000 0.934 111 F CB 1.473 40.508 39.000 0.058 0.000 1.215 111 F HN -0.249 nan 8.300 nan 0.000 0.471 112 Q N 2.194 122.175 119.800 0.302 0.000 2.290 112 Q HA 0.536 4.854 4.340 -0.036 0.000 0.259 112 Q C -1.816 174.333 176.000 0.248 0.000 0.941 112 Q CA -0.807 55.130 55.803 0.224 0.000 0.912 112 Q CB 1.247 30.101 28.738 0.193 0.000 1.244 112 Q HN 0.613 nan 8.270 nan 0.000 0.441 113 L N 4.370 125.734 121.223 0.235 0.000 2.296 113 L HA 0.484 4.802 4.340 -0.036 0.000 0.286 113 L C -0.962 176.140 176.870 0.387 0.000 1.023 113 L CA -0.427 54.595 54.840 0.303 0.000 0.812 113 L CB 1.974 44.176 42.059 0.239 0.000 1.223 113 L HN 0.463 nan 8.230 nan 0.000 0.421 114 V N 2.298 122.415 119.914 0.338 0.000 2.540 114 V HA 0.787 4.885 4.120 -0.036 0.000 0.302 114 V C 0.341 176.328 176.094 -0.178 0.000 1.035 114 V CA -0.696 61.675 62.300 0.118 0.000 0.873 114 V CB 1.733 33.633 31.823 0.128 0.000 0.992 114 V HN 0.805 nan 8.190 nan 0.000 0.428 115 G N 4.193 112.578 108.800 -0.691 0.000 2.379 115 G HA2 0.744 4.682 3.960 -0.036 0.000 0.327 115 G HA3 0.744 4.682 3.960 -0.036 0.000 0.327 115 G C -0.896 173.788 174.900 -0.359 0.000 1.145 115 G CA -0.545 44.004 45.100 -0.920 0.000 0.905 115 G HN 0.625 nan 8.290 nan 0.000 0.466 116 I N 2.305 122.702 120.570 -0.288 0.000 2.354 116 I HA 0.189 4.337 4.170 -0.036 0.000 0.286 116 I C -0.010 175.764 176.117 -0.572 0.000 1.007 116 I CA -0.659 60.438 61.300 -0.337 0.000 1.167 116 I CB 1.557 39.356 38.000 -0.336 0.000 1.320 116 I HN 0.441 nan 8.210 nan 0.000 0.458 117 N N 6.704 125.012 118.700 -0.653 0.000 2.414 117 N HA 0.106 4.824 4.740 -0.036 0.000 0.256 117 N C -1.433 173.754 175.510 -0.539 0.000 1.029 117 N CA -0.331 52.091 53.050 -1.046 0.000 0.948 117 N CB 0.877 38.827 38.487 -0.895 0.000 1.102 117 N HN 0.493 nan 8.380 nan 0.000 0.496 118 Y N 4.672 124.591 120.300 -0.635 0.000 2.353 118 Y HA 0.183 4.709 4.550 -0.039 0.000 0.340 118 Y C 0.119 175.948 175.900 -0.119 0.000 0.972 118 Y CA -0.324 57.590 58.100 -0.308 0.000 1.157 118 Y CB 0.506 38.807 38.460 -0.264 0.000 1.157 118 Y HN 0.591 nan 8.280 nan 0.000 0.495 119 K N 3.678 123.883 120.400 -0.324 0.000 3.257 119 K HA -0.259 4.039 4.320 -0.036 0.000 0.270 119 K C -1.340 175.343 176.600 0.137 0.000 0.984 119 K CA 1.236 57.412 56.287 -0.185 0.000 0.739 119 K CB -0.959 31.336 32.500 -0.342 0.000 1.351 119 K HN 0.660 nan 8.250 nan 0.000 0.463 120 D N -0.433 119.984 120.400 0.029 0.000 2.879 120 D HA 0.504 5.122 4.640 -0.036 0.000 0.236 120 D C -0.795 175.520 176.300 0.025 0.000 1.171 120 D CA -0.300 53.752 54.000 0.086 0.000 0.868 120 D CB 1.538 42.260 40.800 -0.129 0.000 1.598 120 D HN 0.247 nan 8.370 nan 0.000 0.497 121 A N 2.000 124.864 122.820 0.073 0.000 2.440 121 A HA 0.526 4.824 4.320 -0.036 0.000 0.251 121 A C 1.315 178.928 177.584 0.048 0.000 1.089 121 A CA 0.486 52.553 52.037 0.049 0.000 0.779 121 A CB 0.603 19.642 19.000 0.065 0.000 1.022 121 A HN 0.668 nan 8.150 nan 0.000 0.492 122 A N 1.764 124.605 122.820 0.035 0.000 1.908 122 A HA -0.170 4.128 4.320 -0.036 0.000 0.218 122 A C 1.657 179.288 177.584 0.077 0.000 1.181 122 A CA 2.121 54.185 52.037 0.045 0.000 0.627 122 A CB -0.548 18.472 19.000 0.033 0.000 0.818 122 A HN 0.817 nan 8.150 nan 0.000 0.445 123 D N 0.023 120.468 120.400 0.075 0.000 2.123 123 D HA -0.127 4.491 4.640 -0.036 0.000 0.196 123 D C 1.623 177.997 176.300 0.123 0.000 0.992 123 D CA 1.254 55.307 54.000 0.087 0.000 0.833 123 D CB -0.308 40.536 40.800 0.072 0.000 0.954 123 D HN 0.398 nan 8.370 nan 0.000 0.455 124 N N 0.521 119.303 118.700 0.137 0.000 2.216 124 N HA -0.057 4.661 4.740 -0.036 0.000 0.183 124 N C 1.732 177.390 175.510 0.247 0.000 1.017 124 N CA 1.026 54.190 53.050 0.189 0.000 0.861 124 N CB -0.305 38.301 38.487 0.198 0.000 0.986 124 N HN 0.103 nan 8.380 nan 0.000 0.428 125 A N 1.572 124.515 122.820 0.206 0.000 1.902 125 A HA -0.081 4.217 4.320 -0.036 0.000 0.217 125 A C 2.259 180.068 177.584 0.376 0.000 1.181 125 A CA 1.051 53.270 52.037 0.303 0.000 0.623 125 A CB -0.354 18.727 19.000 0.135 0.000 0.818 125 A HN 0.195 nan 8.150 nan 0.000 0.443 126 R N -1.157 119.488 120.500 0.241 0.000 2.075 126 R HA -0.078 4.240 4.340 -0.036 0.000 0.232 126 R C 2.502 178.913 176.300 0.186 0.000 1.126 126 R CA 1.119 57.338 56.100 0.199 0.000 0.963 126 R CB -0.319 30.059 30.300 0.130 0.000 0.858 126 R HN 0.396 nan 8.270 nan 0.000 0.435 127 R N 0.722 121.334 120.500 0.187 0.000 2.083 127 R HA -0.170 4.148 4.340 -0.036 0.000 0.237 127 R C 2.020 178.422 176.300 0.170 0.000 1.137 127 R CA 1.606 57.795 56.100 0.149 0.000 0.951 127 R CB -0.625 29.766 30.300 0.152 0.000 0.851 127 R HN 0.181 nan 8.270 nan 0.000 0.434 128 F N 1.365 121.389 119.950 0.123 0.000 2.069 128 F HA -0.201 4.303 4.527 -0.038 0.000 0.298 128 F C 2.171 178.004 175.800 0.055 0.000 1.113 128 F CA 1.705 59.778 58.000 0.120 0.000 1.214 128 F CB -0.344 38.781 39.000 0.208 0.000 0.978 128 F HN -0.012 nan 8.300 nan 0.000 0.474 129 L N -0.395 121.002 121.223 0.290 0.000 2.201 129 L HA -0.074 4.244 4.340 -0.036 0.000 0.212 129 L C 2.686 179.558 176.870 0.003 0.000 1.105 129 L CA 1.014 55.922 54.840 0.114 0.000 0.775 129 L CB -1.353 40.819 42.059 0.189 0.000 0.913 129 L HN 0.341 nan 8.230 nan 0.000 0.440 130 G N -0.403 108.403 108.800 0.010 0.000 2.448 130 G HA2 -0.216 3.723 3.960 -0.036 0.000 0.218 130 G HA3 -0.216 3.723 3.960 -0.036 0.000 0.218 130 G C 1.770 176.587 174.900 -0.137 0.000 1.135 130 G CA 0.254 45.330 45.100 -0.040 0.000 0.784 130 G HN 0.246 nan 8.290 nan 0.000 0.543 131 R N -1.142 119.205 120.500 -0.256 0.000 2.075 131 R HA 0.033 4.351 4.340 -0.036 0.000 0.226 131 R C 1.667 177.604 176.300 -0.605 0.000 1.114 131 R CA 0.959 56.766 56.100 -0.488 0.000 0.972 131 R CB -0.129 29.739 30.300 -0.720 0.000 0.869 131 R HN 0.423 nan 8.270 nan 0.000 0.437 132 Y N -0.756 119.356 120.300 -0.312 0.000 2.458 132 Y HA 0.374 4.901 4.550 -0.038 0.000 0.254 132 Y C 0.742 176.494 175.900 -0.248 0.000 1.120 132 Y CA 0.447 58.350 58.100 -0.329 0.000 1.282 132 Y CB 1.002 39.135 38.460 -0.545 0.000 1.109 132 Y HN 0.327 nan 8.280 nan 0.000 0.526 133 G N 1.323 110.066 108.800 -0.095 0.000 2.690 133 G HA2 -0.232 3.707 3.960 -0.036 0.000 0.686 133 G HA3 -0.232 3.707 3.960 -0.036 0.000 0.686 133 G C -1.103 173.731 174.900 -0.110 0.000 1.277 133 G CA -0.773 44.274 45.100 -0.088 0.000 0.799 133 G HN 0.292 nan 8.290 nan 0.000 0.613 134 N N 1.440 120.088 118.700 -0.086 0.000 2.501 134 N HA 0.631 5.349 4.740 -0.036 0.000 0.245 134 N C -0.443 174.965 175.510 -0.170 0.000 0.974 134 N CA -1.794 51.203 53.050 -0.088 0.000 0.941 134 N CB 1.551 40.057 38.487 0.032 0.000 1.122 134 N HN 0.314 nan 8.380 nan 0.000 0.507 135 P HA 0.157 nan 4.420 nan 0.000 0.251 135 P C -0.674 176.443 177.300 -0.305 0.000 1.223 135 P CA 0.128 62.989 63.100 -0.399 0.000 0.796 135 P CB 0.109 31.455 31.700 -0.590 0.000 1.068 136 F N 0.266 120.218 119.950 0.003 0.000 2.404 136 F HA 0.481 4.985 4.527 -0.037 0.000 0.345 136 F C 1.948 177.771 175.800 0.039 0.000 1.110 136 F CA -0.407 57.612 58.000 0.032 0.000 1.130 136 F CB 0.666 39.698 39.000 0.053 0.000 1.129 136 F HN -0.186 nan 8.300 nan 0.000 0.500 137 G N 2.561 111.499 108.800 0.231 0.000 2.511 137 G HA2 0.017 3.955 3.960 -0.036 0.000 0.217 137 G HA3 0.017 3.955 3.960 -0.036 0.000 0.217 137 G C 0.515 175.484 174.900 0.115 0.000 1.133 137 G CA 0.044 45.229 45.100 0.142 0.000 0.792 137 G HN 0.462 nan 8.290 nan 0.000 0.539 138 R N -1.069 119.506 120.500 0.125 0.000 2.604 138 R HA 0.554 4.872 4.340 -0.036 0.000 0.281 138 R C -1.914 174.401 176.300 0.026 0.000 1.020 138 R CA -0.534 55.598 56.100 0.053 0.000 0.899 138 R CB 3.035 33.330 30.300 -0.008 0.000 1.205 138 R HN -0.040 nan 8.270 nan 0.000 0.450 139 V N 1.620 121.541 119.914 0.011 0.000 2.525 139 V HA 0.554 4.652 4.120 -0.036 0.000 0.299 139 V C 0.042 176.111 176.094 -0.042 0.000 1.034 139 V CA -0.794 61.487 62.300 -0.032 0.000 0.863 139 V CB 1.958 33.828 31.823 0.080 0.000 0.999 139 V HN 0.942 nan 8.190 nan 0.000 0.423 140 G N 3.144 111.889 108.800 -0.092 0.000 2.388 140 G HA2 0.603 4.541 3.960 -0.036 0.000 0.330 140 G HA3 0.603 4.541 3.960 -0.036 0.000 0.330 140 G C -0.922 173.906 174.900 -0.121 0.000 1.142 140 G CA -0.517 44.533 45.100 -0.084 0.000 0.908 140 G HN 0.524 nan 8.290 nan 0.000 0.473 141 V N 2.118 121.975 119.914 -0.095 0.000 2.383 141 V HA 0.238 4.336 4.120 -0.036 0.000 0.275 141 V C -0.503 175.530 176.094 -0.103 0.000 1.036 141 V CA -0.473 61.753 62.300 -0.122 0.000 0.889 141 V CB 1.584 33.355 31.823 -0.087 0.000 0.985 141 V HN 0.762 nan 8.190 nan 0.000 0.459 142 D N 4.049 124.372 120.400 -0.129 0.000 2.514 142 D HA 0.488 5.106 4.640 -0.036 0.000 0.267 142 D C 0.935 177.161 176.300 -0.124 0.000 1.165 142 D CA 0.013 53.959 54.000 -0.090 0.000 0.958 142 D CB 1.286 42.055 40.800 -0.052 0.000 0.992 142 D HN 0.530 nan 8.370 nan 0.000 0.506 143 A N 3.050 125.807 122.820 -0.105 0.000 1.969 143 A HA -0.188 4.110 4.320 -0.036 0.000 0.218 143 A C 1.656 179.158 177.584 -0.138 0.000 1.169 143 A CA 1.317 53.285 52.037 -0.114 0.000 0.635 143 A CB -0.263 18.692 19.000 -0.076 0.000 0.810 143 A HN 0.559 nan 8.150 nan 0.000 0.445 144 N N -2.324 116.307 118.700 -0.116 0.000 2.236 144 N HA 0.287 5.005 4.740 -0.036 0.000 0.196 144 N C 0.992 176.424 175.510 -0.130 0.000 1.114 144 N CA 0.994 53.977 53.050 -0.112 0.000 0.859 144 N CB -0.093 38.356 38.487 -0.063 0.000 0.982 144 N HN 0.672 nan 8.380 nan 0.000 0.493 145 G N 0.747 109.455 108.800 -0.153 0.000 2.184 145 G HA2 -0.393 3.545 3.960 -0.036 0.000 0.264 145 G HA3 -0.393 3.545 3.960 -0.036 0.000 0.264 145 G C 1.166 176.105 174.900 0.065 0.000 0.975 145 G CA 0.479 45.538 45.100 -0.069 0.000 0.642 145 G HN 0.428 nan 8.290 nan 0.000 0.536 146 R N 0.246 120.765 120.500 0.033 0.000 2.115 146 R HA 0.195 4.513 4.340 -0.036 0.000 0.230 146 R C 3.091 179.448 176.300 0.095 0.000 1.111 146 R CA 1.559 57.693 56.100 0.056 0.000 0.976 146 R CB -0.298 30.018 30.300 0.028 0.000 0.870 146 R HN 0.559 nan 8.270 nan 0.000 0.445 147 A N 0.476 123.360 122.820 0.107 0.000 1.898 147 A HA -0.112 4.186 4.320 -0.036 0.000 0.216 147 A C 2.164 179.912 177.584 0.274 0.000 1.181 147 A CA 1.505 53.649 52.037 0.178 0.000 0.620 147 A CB -0.323 18.769 19.000 0.153 0.000 0.819 147 A HN 0.189 nan 8.150 nan 0.000 0.442 148 S N -0.121 115.708 115.700 0.215 0.000 2.399 148 S HA -0.139 4.309 4.470 -0.036 0.000 0.231 148 S C 1.852 176.599 174.600 0.245 0.000 1.022 148 S CA 1.231 59.568 58.200 0.228 0.000 0.983 148 S CB -0.405 62.951 63.200 0.260 0.000 0.803 148 S HN 0.697 nan 8.310 nan 0.000 0.480 149 I N 2.157 122.845 120.570 0.197 0.000 2.315 149 I HA -0.084 4.064 4.170 -0.036 0.000 0.248 149 I C 1.932 178.124 176.117 0.126 0.000 1.117 149 I CA 1.499 62.888 61.300 0.149 0.000 1.404 149 I CB -1.182 36.883 38.000 0.107 0.000 1.071 149 I HN 0.276 nan 8.210 nan 0.000 0.419 150 E N -0.488 119.785 120.200 0.122 0.000 2.153 150 E HA -0.253 4.075 4.350 -0.036 0.000 0.194 150 E C 1.809 178.387 176.600 -0.037 0.000 0.988 150 E CA 1.315 57.730 56.400 0.025 0.000 0.811 150 E CB -0.355 29.343 29.700 -0.002 0.000 0.746 150 E HN 0.650 nan 8.360 nan 0.000 0.466 151 W N -0.059 121.198 121.300 -0.072 0.000 2.937 151 W HA 0.178 4.805 4.660 -0.055 0.000 0.245 151 W C 1.318 177.841 176.519 0.007 0.000 1.306 151 W CA 0.934 58.182 57.345 -0.161 0.000 1.470 151 W CB 0.228 29.510 29.460 -0.296 0.000 1.132 151 W HN 0.248 nan 8.180 nan 0.000 0.675 152 G N 0.087 109.022 108.800 0.225 0.000 2.137 152 G HA2 -0.267 3.671 3.960 -0.036 0.000 0.237 152 G HA3 -0.267 3.671 3.960 -0.036 0.000 0.237 152 G C -0.121 174.909 174.900 0.217 0.000 1.002 152 G CA -0.102 45.113 45.100 0.191 0.000 0.702 152 G HN 0.015 nan 8.290 nan 0.000 0.515 153 V N 0.392 120.444 119.914 0.230 0.000 2.470 153 V HA 0.430 4.528 4.120 -0.036 0.000 0.276 153 V C 1.893 178.021 176.094 0.057 0.000 1.040 153 V CA 0.901 63.284 62.300 0.139 0.000 1.008 153 V CB -0.164 31.716 31.823 0.094 0.000 0.990 153 V HN 0.725 nan 8.190 nan 0.000 0.477 154 Y N 2.837 123.148 120.300 0.018 0.000 2.337 154 Y HA 0.475 5.003 4.550 -0.036 0.000 0.293 154 Y C 1.243 177.142 175.900 -0.002 0.000 1.123 154 Y CA 0.576 58.684 58.100 0.014 0.000 1.201 154 Y CB -0.053 38.409 38.460 0.002 0.000 1.011 154 Y HN 0.879 nan 8.280 nan 0.000 0.545 155 G N -1.738 107.021 108.800 -0.068 0.000 2.368 155 G HA2 0.501 4.439 3.960 -0.036 0.000 0.293 155 G HA3 0.501 4.439 3.960 -0.036 0.000 0.293 155 G C -1.184 173.595 174.900 -0.203 0.000 1.467 155 G CA -0.018 45.024 45.100 -0.097 0.000 0.804 155 G HN 1.112 nan 8.290 nan 0.000 0.535 156 V N -1.207 118.566 119.914 -0.236 0.000 2.716 156 V HA 0.919 5.017 4.120 -0.036 0.000 0.304 156 V C -2.135 173.886 176.094 -0.122 0.000 1.053 156 V CA -1.957 60.192 62.300 -0.252 0.000 0.984 156 V CB 1.521 33.106 31.823 -0.398 0.000 1.021 156 V HN 0.732 nan 8.190 nan 0.000 0.467 157 P HA 0.592 nan 4.420 nan 0.000 0.284 157 P C -0.982 176.248 177.300 -0.117 0.000 1.258 157 P CA -0.401 62.638 63.100 -0.102 0.000 0.824 157 P CB 1.492 33.166 31.700 -0.044 0.000 1.038 158 E N -0.251 119.871 120.200 -0.130 0.000 2.340 158 E HA 0.521 4.849 4.350 -0.036 0.000 0.273 158 E C -0.978 175.504 176.600 -0.197 0.000 0.891 158 E CA -0.690 55.587 56.400 -0.205 0.000 0.757 158 E CB 2.234 31.785 29.700 -0.249 0.000 1.231 158 E HN 0.293 nan 8.360 nan 0.000 0.439 159 T N 1.675 116.038 114.554 -0.318 0.000 2.861 159 T HA 0.580 4.908 4.350 -0.036 0.000 0.287 159 T C -1.226 173.247 174.700 -0.379 0.000 1.003 159 T CA -0.577 61.409 62.100 -0.189 0.000 0.977 159 T CB 0.477 69.306 68.868 -0.064 0.000 0.996 159 T HN 0.206 nan 8.240 nan 0.000 0.448 160 F N 1.005 120.958 119.950 0.006 0.000 2.546 160 F HA 0.666 5.175 4.527 -0.030 0.000 0.320 160 F C -0.175 175.667 175.800 0.070 0.000 1.076 160 F CA -1.142 56.887 58.000 0.048 0.000 0.928 160 F CB 1.582 40.658 39.000 0.126 0.000 1.189 160 F HN 0.166 nan 8.300 nan 0.000 0.465 161 V N 3.371 123.450 119.914 0.274 0.000 2.398 161 V HA 0.559 4.657 4.120 -0.036 0.000 0.286 161 V C -0.569 175.623 176.094 0.165 0.000 1.026 161 V CA -0.773 61.642 62.300 0.191 0.000 0.868 161 V CB 1.573 33.493 31.823 0.162 0.000 0.982 161 V HN 0.527 nan 8.190 nan 0.000 0.443 162 V N 4.132 124.112 119.914 0.109 0.000 2.448 162 V HA 0.705 4.803 4.120 -0.036 0.000 0.295 162 V C 0.783 176.922 176.094 0.075 0.000 1.025 162 V CA -0.240 62.070 62.300 0.018 0.000 0.859 162 V CB 1.531 33.230 31.823 -0.206 0.000 0.988 162 V HN 0.952 nan 8.190 nan 0.000 0.431 163 G N 3.261 112.097 108.800 0.061 0.000 2.563 163 G HA2 0.322 4.260 3.960 -0.036 0.000 0.283 163 G HA3 0.322 4.260 3.960 -0.036 0.000 0.283 163 G C 0.630 175.587 174.900 0.095 0.000 1.309 163 G CA -0.560 44.591 45.100 0.085 0.000 1.022 163 G HN 0.677 nan 8.290 nan 0.000 0.501 164 R N -0.705 119.850 120.500 0.093 0.000 2.189 164 R HA -0.041 4.277 4.340 -0.036 0.000 0.223 164 R C 1.845 178.194 176.300 0.081 0.000 1.092 164 R CA 1.254 57.411 56.100 0.094 0.000 0.989 164 R CB 0.064 30.411 30.300 0.078 0.000 0.876 164 R HN 0.606 nan 8.270 nan 0.000 0.457 165 E N -0.669 119.568 120.200 0.061 0.000 2.489 165 E HA 0.093 4.421 4.350 -0.036 0.000 0.193 165 E C 0.805 177.431 176.600 0.044 0.000 1.057 165 E CA 0.457 56.884 56.400 0.046 0.000 0.866 165 E CB 0.586 30.304 29.700 0.029 0.000 0.916 165 E HN 0.415 nan 8.360 nan 0.000 0.500 166 G N 1.625 110.459 108.800 0.056 0.000 2.147 166 G HA2 -0.300 3.638 3.960 -0.036 0.000 0.244 166 G HA3 -0.300 3.638 3.960 -0.036 0.000 0.244 166 G C 0.383 175.243 174.900 -0.066 0.000 1.005 166 G CA 0.580 45.701 45.100 0.035 0.000 0.713 166 G HN 0.392 nan 8.290 nan 0.000 0.515 167 T N -1.652 112.872 114.554 -0.051 0.000 2.925 167 T HA 0.735 5.063 4.350 -0.036 0.000 0.285 167 T C 0.393 175.057 174.700 -0.060 0.000 1.021 167 T CA -1.017 61.039 62.100 -0.072 0.000 1.042 167 T CB 2.202 71.050 68.868 -0.034 0.000 1.037 167 T HN 0.452 nan 8.240 nan 0.000 0.481 168 I N 3.222 123.755 120.570 -0.062 0.000 2.379 168 I HA 0.150 4.298 4.170 -0.036 0.000 0.290 168 I C 1.393 177.548 176.117 0.063 0.000 1.063 168 I CA -0.440 60.871 61.300 0.019 0.000 1.351 168 I CB 1.322 39.345 38.000 0.039 0.000 1.410 168 I HN 0.711 nan 8.210 nan 0.000 0.505 169 V N 4.568 124.544 119.914 0.104 0.000 3.661 169 V HA 0.252 4.351 4.120 -0.036 0.000 0.271 169 V C -0.152 176.068 176.094 0.210 0.000 1.315 169 V CA 0.240 62.612 62.300 0.121 0.000 1.072 169 V CB -0.343 31.539 31.823 0.099 0.000 0.830 169 V HN 0.670 nan 8.190 nan 0.000 0.443 170 Y N 0.508 120.841 120.300 0.054 0.000 2.565 170 Y HA 0.627 5.153 4.550 -0.038 0.000 0.330 170 Y C -1.030 174.885 175.900 0.025 0.000 1.150 170 Y CA -1.450 56.665 58.100 0.025 0.000 1.055 170 Y CB 1.709 40.168 38.460 -0.002 0.000 1.337 170 Y HN 0.120 nan 8.280 nan 0.000 0.457 171 K N 5.837 125.729 120.400 -0.848 0.000 2.427 171 K HA 0.568 4.866 4.320 -0.036 0.000 0.252 171 K C -2.276 173.782 176.600 -0.903 0.000 0.931 171 K CA -0.792 55.062 56.287 -0.722 0.000 0.793 171 K CB 1.700 33.889 32.500 -0.518 0.000 1.211 171 K HN 0.778 nan 8.250 nan 0.000 0.426 172 L N 5.540 126.437 121.223 -0.543 0.000 2.305 172 L HA 0.437 4.755 4.340 -0.036 0.000 0.284 172 L C -1.128 175.572 176.870 -0.283 0.000 1.013 172 L CA -0.878 53.784 54.840 -0.297 0.000 0.819 172 L CB 1.692 43.709 42.059 -0.071 0.000 1.227 172 L HN 0.449 nan 8.230 nan 0.000 0.417 173 V N 4.796 124.580 119.914 -0.216 0.000 2.407 173 V HA 0.824 4.922 4.120 -0.036 0.000 0.278 173 V C 0.644 176.674 176.094 -0.106 0.000 1.037 173 V CA 0.434 62.633 62.300 -0.169 0.000 0.900 173 V CB 0.763 32.504 31.823 -0.136 0.000 0.983 173 V HN 1.074 nan 8.190 nan 0.000 0.459 174 G N 6.605 115.349 108.800 -0.093 0.000 2.592 174 G HA2 -0.052 3.886 3.960 -0.036 0.000 0.684 174 G HA3 -0.052 3.886 3.960 -0.036 0.000 0.684 174 G C -3.152 171.717 174.900 -0.051 0.000 1.291 174 G CA -0.728 44.338 45.100 -0.057 0.000 0.891 174 G HN 0.641 nan 8.290 nan 0.000 0.544 175 P HA 0.465 nan 4.420 nan 0.000 0.274 175 P C 0.296 177.579 177.300 -0.028 0.000 1.237 175 P CA -0.307 62.776 63.100 -0.028 0.000 0.793 175 P CB 0.619 32.309 31.700 -0.017 0.000 0.977 176 I N 1.311 121.863 120.570 -0.031 0.000 2.588 176 I HA 0.128 4.276 4.170 -0.036 0.000 0.283 176 I C 1.351 177.449 176.117 -0.032 0.000 1.119 176 I CA 0.532 61.814 61.300 -0.030 0.000 1.419 176 I CB 0.384 38.362 38.000 -0.037 0.000 1.394 176 I HN 0.424 nan 8.210 nan 0.000 0.562 177 T N 2.347 116.885 114.554 -0.026 0.000 2.926 177 T HA 0.436 4.764 4.350 -0.036 0.000 0.289 177 T C -2.207 172.477 174.700 -0.026 0.000 1.054 177 T CA -1.978 60.107 62.100 -0.025 0.000 1.015 177 T CB 1.996 70.854 68.868 -0.017 0.000 1.167 177 T HN 0.192 nan 8.240 nan 0.000 0.526 178 P HA -0.054 nan 4.420 nan 0.000 0.215 178 P C 1.009 178.296 177.300 -0.022 0.000 1.153 178 P CA 1.025 64.111 63.100 -0.024 0.000 0.853 178 P CB 0.057 31.745 31.700 -0.020 0.000 0.788 179 D N -0.853 119.536 120.400 -0.018 0.000 2.097 179 D HA -0.121 4.497 4.640 -0.036 0.000 0.197 179 D C 1.574 177.862 176.300 -0.020 0.000 0.984 179 D CA 1.321 55.311 54.000 -0.017 0.000 0.826 179 D CB -0.716 40.077 40.800 -0.012 0.000 0.973 179 D HN 0.280 nan 8.370 nan 0.000 0.460 180 N N 0.870 119.560 118.700 -0.017 0.000 2.409 180 N HA -0.110 4.608 4.740 -0.036 0.000 0.179 180 N C 1.790 177.282 175.510 -0.029 0.000 1.032 180 N CA 0.353 53.393 53.050 -0.016 0.000 0.898 180 N CB -0.615 37.873 38.487 0.001 0.000 0.971 180 N HN 0.106 nan 8.380 nan 0.000 0.441 181 L N 0.575 121.778 121.223 -0.032 0.000 2.005 181 L HA 0.025 4.343 4.340 -0.036 0.000 0.207 181 L C 2.854 179.695 176.870 -0.048 0.000 1.072 181 L CA 2.373 57.187 54.840 -0.044 0.000 0.744 181 L CB -1.234 40.800 42.059 -0.042 0.000 0.895 181 L HN 0.343 nan 8.230 nan 0.000 0.433 182 R N -1.146 119.332 120.500 -0.036 0.000 2.092 182 R HA 0.035 4.353 4.340 -0.036 0.000 0.231 182 R C 2.117 178.394 176.300 -0.038 0.000 1.119 182 R CA 1.823 57.904 56.100 -0.031 0.000 0.970 182 R CB -1.577 28.710 30.300 -0.022 0.000 0.864 182 R HN 0.608 nan 8.270 nan 0.000 0.440 183 S N -1.245 114.430 115.700 -0.042 0.000 2.559 183 S HA 0.280 4.728 4.470 -0.036 0.000 0.226 183 S C 1.115 175.674 174.600 -0.067 0.000 1.000 183 S CA 0.488 58.661 58.200 -0.045 0.000 0.948 183 S CB 1.114 64.295 63.200 -0.031 0.000 0.870 183 S HN 0.302 nan 8.310 nan 0.000 0.497 184 V N 0.034 119.896 119.914 -0.087 0.000 3.278 184 V HA 0.242 4.340 4.120 -0.036 0.000 0.215 184 V C 1.610 177.569 176.094 -0.225 0.000 1.287 184 V CA 0.089 62.300 62.300 -0.148 0.000 1.302 184 V CB -0.395 31.374 31.823 -0.089 0.000 1.228 184 V HN 0.316 nan 8.190 nan 0.000 0.523 185 L N 0.311 121.441 121.223 -0.155 0.000 2.023 185 L HA 0.015 4.333 4.340 -0.036 0.000 0.205 185 L C 2.183 178.945 176.870 -0.180 0.000 1.073 185 L CA 2.044 56.785 54.840 -0.166 0.000 0.745 185 L CB -0.586 41.429 42.059 -0.073 0.000 0.900 185 L HN 0.327 nan 8.230 nan 0.000 0.435 186 L N 0.213 121.352 121.223 -0.140 0.000 2.046 186 L HA -0.059 4.259 4.340 -0.036 0.000 0.208 186 L C -0.566 176.248 176.870 -0.093 0.000 1.077 186 L CA 1.930 56.692 54.840 -0.129 0.000 0.747 186 L CB -1.797 40.223 42.059 -0.065 0.000 0.896 186 L HN 0.171 nan 8.230 nan 0.000 0.432 187 P HA -0.188 nan 4.420 nan 0.000 0.216 187 P C 1.455 178.701 177.300 -0.091 0.000 1.153 187 P CA 1.374 64.431 63.100 -0.071 0.000 0.858 187 P CB -0.101 31.550 31.700 -0.081 0.000 0.789 188 Q N -1.257 118.443 119.800 -0.167 0.000 2.079 188 Q HA -0.061 4.257 4.340 -0.036 0.000 0.200 188 Q C 2.221 178.167 176.000 -0.090 0.000 0.974 188 Q CA 1.431 57.131 55.803 -0.173 0.000 0.840 188 Q CB -0.785 27.745 28.738 -0.347 0.000 0.898 188 Q HN 0.390 nan 8.270 nan 0.000 0.430 189 M N 0.381 119.905 119.600 -0.126 0.000 2.117 189 M HA -0.167 4.291 4.480 -0.036 0.000 0.262 189 M C 1.899 178.263 176.300 0.107 0.000 1.065 189 M CA 1.451 56.678 55.300 -0.122 0.000 1.114 189 M CB -0.245 32.029 32.600 -0.543 0.000 1.361 189 M HN 0.163 nan 8.290 nan 0.000 0.408 190 E N 0.353 120.625 120.200 0.120 0.000 2.106 190 E HA -0.176 4.152 4.350 -0.036 0.000 0.192 190 E C 1.945 178.608 176.600 0.105 0.000 0.984 190 E CA 1.014 57.523 56.400 0.182 0.000 0.806 190 E CB -0.085 29.692 29.700 0.128 0.000 0.750 190 E HN 0.492 nan 8.360 nan 0.000 0.458 191 K N 0.540 120.972 120.400 0.053 0.000 2.147 191 K HA -0.087 4.211 4.320 -0.036 0.000 0.205 191 K C 2.032 178.665 176.600 0.054 0.000 1.049 191 K CA 1.074 57.382 56.287 0.036 0.000 0.936 191 K CB -0.045 32.459 32.500 0.006 0.000 0.722 191 K HN 0.030 nan 8.250 nan 0.000 0.446 192 A N 0.998 123.862 122.820 0.074 0.000 2.167 192 A HA 0.049 4.347 4.320 -0.036 0.000 0.214 192 A C 1.032 178.679 177.584 0.105 0.000 1.151 192 A CA 0.423 52.512 52.037 0.086 0.000 0.735 192 A CB -0.285 18.772 19.000 0.095 0.000 0.802 192 A HN 0.074 nan 8.150 nan 0.000 0.467 193 L N 0.000 121.297 121.223 0.124 0.000 2.949 193 L HA 0.000 4.318 4.340 -0.036 0.000 0.249 193 L CA 0.000 54.898 54.840 0.097 0.000 0.813 193 L CB 0.000 42.110 42.059 0.085 0.000 0.961 193 L HN 0.000 nan 8.230 nan 0.000 0.502