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 3lpt_1_A DATA FIRST_RESID 55 DATA SEQUENCE DCSPGIWQLD XTHLEGKVIL VAVHVASGYI EAEVIPAETG QETAYFLLKL DATA SEQUENCE AGRWPVKTVH TDNGSNFTST TVKAAXWWAG IKQEFGIPYN XXXXXXXESM DATA SEQUENCE NKELKKIIGQ VRDQAEHLKT AVQMAVFIHN KKRKXXXXGY SAGERIVDII DATA SEQUENCE ATDIQ 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.234 176.300 -0.111 0.000 2.045 55 D CA 0.000 53.945 54.000 -0.091 0.000 0.868 55 D CB 0.000 40.742 40.800 -0.096 0.000 0.688 56 C N -0.740 118.496 119.300 -0.107 0.000 4.095 56 C HA 0.484 4.946 4.460 0.002 0.000 0.327 56 C C 0.619 175.544 174.990 -0.108 0.000 1.811 56 C CA 0.321 59.269 59.018 -0.115 0.000 1.785 56 C CB -0.595 27.098 27.740 -0.079 0.000 3.120 56 C HN 0.398 nan 8.230 nan 0.000 0.621 57 S N 3.149 118.796 115.700 -0.089 0.000 2.549 57 S HA 0.356 4.827 4.470 0.002 0.000 0.286 57 S C -0.661 173.893 174.600 -0.076 0.000 1.314 57 S CA -0.171 57.996 58.200 -0.055 0.000 1.062 57 S CB 0.934 64.120 63.200 -0.024 0.000 0.865 57 S HN 0.546 nan 8.310 nan 0.000 0.498 58 P HA 0.127 nan 4.420 nan 0.000 0.237 58 P C 0.896 178.318 177.300 0.203 0.000 1.178 58 P CA 0.568 63.721 63.100 0.088 0.000 0.766 58 P CB -0.239 31.526 31.700 0.109 0.000 0.876 59 G N -0.442 108.439 108.800 0.135 0.000 3.126 59 G HA2 0.195 4.157 3.960 0.002 0.000 0.224 59 G HA3 0.195 4.157 3.960 0.002 0.000 0.224 59 G C 0.465 175.528 174.900 0.272 0.000 1.142 59 G CA -0.149 45.094 45.100 0.239 0.000 0.759 59 G HN 0.199 nan 8.290 nan 0.000 0.550 60 I N 0.724 121.328 120.570 0.057 0.000 2.342 60 I HA 0.388 4.560 4.170 0.002 0.000 0.291 60 I C -0.748 175.326 176.117 -0.071 0.000 1.010 60 I CA -0.752 60.571 61.300 0.040 0.000 1.308 60 I CB 1.030 38.994 38.000 -0.061 0.000 1.400 60 I HN -0.008 nan 8.210 nan 0.000 0.488 61 W N 4.428 125.771 121.300 0.072 0.000 2.761 61 W HA 0.526 5.188 4.660 0.002 0.000 0.340 61 W C -0.312 176.289 176.519 0.136 0.000 1.072 61 W CA -0.615 56.797 57.345 0.112 0.000 1.215 61 W CB 1.457 31.015 29.460 0.163 0.000 1.420 61 W HN 0.282 nan 8.180 nan 0.000 0.519 62 Q N 2.034 122.044 119.800 0.351 0.000 2.322 62 Q HA 0.681 5.022 4.340 0.002 0.000 0.265 62 Q C -1.878 174.283 176.000 0.269 0.000 0.985 62 Q CA -0.409 55.560 55.803 0.278 0.000 0.849 62 Q CB 1.175 30.027 28.738 0.191 0.000 1.274 62 Q HN 0.476 nan 8.270 nan 0.000 0.449 63 L N 3.848 125.207 121.223 0.226 0.000 2.346 63 L HA 0.659 5.001 4.340 0.002 0.000 0.276 63 L C -0.676 176.199 176.870 0.007 0.000 1.006 63 L CA -0.079 54.852 54.840 0.153 0.000 0.817 63 L CB 2.029 44.244 42.059 0.259 0.000 1.272 63 L HN 0.784 nan 8.230 nan 0.000 0.421 67 H N -0.430 118.631 119.070 -0.016 0.000 2.495 67 H HA 0.904 5.461 4.556 0.002 0.000 0.348 67 H C -0.969 174.357 175.328 -0.004 0.000 1.113 67 H CA -0.876 55.166 56.048 -0.010 0.000 1.195 67 H CB 1.642 31.399 29.762 -0.009 0.000 1.521 67 H HN 0.682 nan 8.280 nan 0.000 0.509 68 L N 1.602 122.872 121.223 0.078 0.000 2.565 68 L HA 0.233 4.574 4.340 0.002 0.000 0.261 68 L C -0.442 176.451 176.870 0.038 0.000 0.932 68 L CA -0.218 54.653 54.840 0.053 0.000 0.878 68 L CB 1.459 43.537 42.059 0.031 0.000 1.333 68 L HN 0.907 nan 8.230 nan 0.000 0.409 69 E N 3.533 123.757 120.200 0.040 0.000 2.360 69 E HA -0.231 4.120 4.350 0.002 0.000 0.238 69 E C 0.980 177.600 176.600 0.034 0.000 1.186 69 E CA 0.844 57.264 56.400 0.033 0.000 0.719 69 E CB -1.353 28.363 29.700 0.027 0.000 1.236 69 E HN 1.313 nan 8.360 nan 0.000 0.386 70 G N -0.017 108.813 108.800 0.050 0.000 2.187 70 G HA2 -0.386 3.575 3.960 0.002 0.000 0.261 70 G HA3 -0.386 3.575 3.960 0.002 0.000 0.261 70 G C 0.147 175.061 174.900 0.024 0.000 1.000 70 G CA 1.296 46.428 45.100 0.054 0.000 0.718 70 G HN 0.317 nan 8.290 nan 0.000 0.519 71 K N -1.274 119.125 120.400 -0.002 0.000 2.350 71 K HA 0.733 5.054 4.320 0.002 0.000 0.241 71 K C -0.348 176.159 176.600 -0.155 0.000 0.994 71 K CA -0.974 55.280 56.287 -0.055 0.000 0.839 71 K CB 2.618 35.104 32.500 -0.024 0.000 1.244 71 K HN 0.019 nan 8.250 nan 0.000 0.443 72 V N 2.694 122.494 119.914 -0.191 0.000 2.417 72 V HA 0.435 4.556 4.120 0.002 0.000 0.291 72 V C -0.541 175.462 176.094 -0.152 0.000 1.024 72 V CA -0.741 61.386 62.300 -0.288 0.000 0.861 72 V CB 1.192 32.834 31.823 -0.301 0.000 0.985 72 V HN 0.552 nan 8.190 nan 0.000 0.436 73 I N 5.380 125.870 120.570 -0.134 0.000 2.389 73 I HA 0.425 4.597 4.170 0.002 0.000 0.288 73 I C -0.390 175.660 176.117 -0.111 0.000 0.999 73 I CA -0.434 60.817 61.300 -0.081 0.000 1.129 73 I CB 1.817 39.791 38.000 -0.042 0.000 1.288 73 I HN 0.423 nan 8.210 nan 0.000 0.444 74 L N 7.624 128.758 121.223 -0.147 0.000 2.281 74 L HA 0.493 4.835 4.340 0.002 0.000 0.285 74 L C -0.804 175.900 176.870 -0.277 0.000 1.074 74 L CA -0.463 54.202 54.840 -0.291 0.000 0.817 74 L CB 0.993 42.747 42.059 -0.510 0.000 1.168 74 L HN 0.351 nan 8.230 nan 0.000 0.434 75 V N 4.870 124.660 119.914 -0.207 0.000 2.409 75 V HA 0.605 4.727 4.120 0.002 0.000 0.291 75 V C 0.131 176.220 176.094 -0.009 0.000 1.020 75 V CA -0.601 61.655 62.300 -0.075 0.000 0.848 75 V CB 1.381 33.181 31.823 -0.038 0.000 0.990 75 V HN 0.842 nan 8.190 nan 0.000 0.430 76 A N 4.856 127.782 122.820 0.177 0.000 2.288 76 A HA 0.855 5.176 4.320 0.002 0.000 0.320 76 A C -0.694 177.145 177.584 0.426 0.000 1.217 76 A CA -0.520 51.752 52.037 0.392 0.000 0.840 76 A CB 1.325 20.719 19.000 0.658 0.000 1.179 76 A HN 0.694 nan 8.150 nan 0.000 0.504 77 V N 3.699 123.838 119.914 0.376 0.000 2.409 77 V HA 0.226 4.348 4.120 0.002 0.000 0.291 77 V C 0.210 176.305 176.094 0.002 0.000 1.020 77 V CA -0.587 61.821 62.300 0.180 0.000 0.848 77 V CB 1.404 33.262 31.823 0.057 0.000 0.990 77 V HN 0.962 nan 8.190 nan 0.000 0.430 78 H N 4.122 122.871 119.070 -0.535 0.000 3.017 78 H HA 0.158 4.714 4.556 0.001 0.000 0.276 78 H C 0.783 175.800 175.328 -0.519 0.000 1.062 78 H CA -0.118 55.230 56.048 -1.165 0.000 1.486 78 H CB 1.569 30.486 29.762 -1.408 0.000 1.507 78 H HN 0.534 nan 8.280 nan 0.000 0.508 79 V N 5.495 124.980 119.914 -0.715 0.000 2.287 79 V HA -0.320 3.802 4.120 0.002 0.000 0.248 79 V C 2.626 178.467 176.094 -0.421 0.000 1.053 79 V CA 2.140 64.190 62.300 -0.417 0.000 1.027 79 V CB -0.971 30.679 31.823 -0.289 0.000 0.646 79 V HN 0.887 nan 8.190 nan 0.000 0.447 80 A N 0.246 122.672 122.820 -0.656 0.000 1.972 80 A HA -0.189 4.132 4.320 0.002 0.000 0.219 80 A C 2.422 179.893 177.584 -0.190 0.000 1.169 80 A CA 2.441 54.251 52.037 -0.378 0.000 0.635 80 A CB -0.454 18.338 19.000 -0.347 0.000 0.810 80 A HN 0.712 nan 8.150 nan 0.000 0.446 81 S N -3.481 112.142 115.700 -0.127 0.000 2.506 81 S HA 0.415 4.886 4.470 0.002 0.000 0.219 81 S C 1.513 176.138 174.600 0.043 0.000 1.031 81 S CA 1.142 59.364 58.200 0.036 0.000 0.911 81 S CB 0.119 63.406 63.200 0.144 0.000 0.812 81 S HN 1.891 nan 8.310 nan 0.000 0.497 82 G N 0.674 109.485 108.800 0.019 0.000 2.179 82 G HA2 -0.335 3.626 3.960 0.002 0.000 0.260 82 G HA3 -0.335 3.626 3.960 0.002 0.000 0.260 82 G C -0.059 174.976 174.900 0.225 0.000 0.977 82 G CA 0.250 45.409 45.100 0.098 0.000 0.641 82 G HN 0.820 nan 8.290 nan 0.000 0.533 83 Y N 1.927 122.248 120.300 0.033 0.000 2.610 83 Y HA 0.442 4.995 4.550 0.004 0.000 0.332 83 Y C 0.842 176.791 175.900 0.080 0.000 1.201 83 Y CA 0.202 58.331 58.100 0.049 0.000 1.465 83 Y CB 0.248 38.630 38.460 -0.129 0.000 1.283 83 Y HN 0.565 nan 8.280 nan 0.000 0.563 84 I N 2.902 123.159 120.570 -0.522 0.000 2.693 84 I HA 0.640 4.812 4.170 0.002 0.000 0.303 84 I C -1.343 174.526 176.117 -0.413 0.000 1.025 84 I CA -0.956 60.148 61.300 -0.327 0.000 1.086 84 I CB 2.356 40.202 38.000 -0.257 0.000 1.268 84 I HN 0.565 nan 8.210 nan 0.000 0.440 85 E N 3.692 123.917 120.200 0.041 0.000 2.272 85 E HA 0.795 5.147 4.350 0.002 0.000 0.269 85 E C -1.225 175.553 176.600 0.296 0.000 0.877 85 E CA -1.207 55.305 56.400 0.186 0.000 0.755 85 E CB 2.499 32.402 29.700 0.338 0.000 1.192 85 E HN 0.901 nan 8.360 nan 0.000 0.422 86 A N 2.523 125.496 122.820 0.255 0.000 2.606 86 A HA 0.667 4.989 4.320 0.002 0.000 0.293 86 A C -1.482 176.241 177.584 0.233 0.000 1.082 86 A CA -0.797 51.369 52.037 0.216 0.000 0.685 86 A CB 1.841 20.887 19.000 0.078 0.000 1.284 86 A HN 0.695 nan 8.150 nan 0.000 0.408 87 E N 0.177 120.489 120.200 0.187 0.000 2.401 87 E HA 0.502 4.854 4.350 0.002 0.000 0.280 87 E C -1.482 175.161 176.600 0.072 0.000 1.039 87 E CA -0.976 55.512 56.400 0.147 0.000 0.814 87 E CB 1.413 31.239 29.700 0.211 0.000 1.275 87 E HN 0.389 nan 8.360 nan 0.000 0.448 88 V N 2.600 122.546 119.914 0.053 0.000 2.529 88 V HA 0.125 4.246 4.120 0.002 0.000 0.292 88 V C 0.575 176.685 176.094 0.027 0.000 1.028 88 V CA 0.158 62.469 62.300 0.019 0.000 1.074 88 V CB -0.383 31.450 31.823 0.017 0.000 0.958 88 V HN 0.547 nan 8.190 nan 0.000 0.481 89 I N 3.348 123.916 120.570 -0.003 0.000 2.648 89 I HA 0.519 4.690 4.170 0.002 0.000 0.304 89 I C -1.852 174.253 176.117 -0.019 0.000 1.009 89 I CA -2.437 58.868 61.300 0.008 0.000 1.114 89 I CB 1.493 39.502 38.000 0.014 0.000 1.293 89 I HN 0.296 nan 8.210 nan 0.000 0.449 90 P HA -0.067 nan 4.420 nan 0.000 0.215 90 P C 0.054 177.336 177.300 -0.030 0.000 1.157 90 P CA 1.504 64.590 63.100 -0.024 0.000 0.874 90 P CB 0.157 31.842 31.700 -0.025 0.000 0.790 91 A N -1.685 121.118 122.820 -0.029 0.000 2.609 91 A HA 0.379 4.700 4.320 0.002 0.000 0.291 91 A C -1.078 176.487 177.584 -0.031 0.000 1.096 91 A CA -0.526 51.491 52.037 -0.033 0.000 0.684 91 A CB 0.591 19.581 19.000 -0.017 0.000 1.282 91 A HN -0.110 nan 8.150 nan 0.000 0.412 92 E N 1.380 121.559 120.200 -0.036 0.000 1.775 92 E HA 0.350 4.701 4.350 0.002 0.000 0.266 92 E C 0.089 176.690 176.600 0.002 0.000 1.191 92 E CA 0.303 56.688 56.400 -0.026 0.000 1.048 92 E CB -0.037 29.653 29.700 -0.017 0.000 1.081 92 E HN 0.683 nan 8.360 nan 0.000 0.434 93 T N -1.624 112.938 114.554 0.013 0.000 2.916 93 T HA 0.457 4.809 4.350 0.002 0.000 0.292 93 T C 1.236 175.967 174.700 0.052 0.000 1.064 93 T CA -0.485 61.632 62.100 0.027 0.000 1.011 93 T CB 1.662 70.543 68.868 0.021 0.000 1.152 93 T HN 0.146 nan 8.240 nan 0.000 0.510 94 G N -0.123 108.714 108.800 0.061 0.000 2.422 94 G HA2 -0.157 3.804 3.960 0.002 0.000 0.218 94 G HA3 -0.157 3.804 3.960 0.002 0.000 0.218 94 G C 1.225 176.181 174.900 0.094 0.000 1.146 94 G CA 0.823 45.977 45.100 0.089 0.000 0.769 94 G HN 0.807 nan 8.290 nan 0.000 0.547 95 Q N -0.162 119.680 119.800 0.070 0.000 2.030 95 Q HA -0.124 4.218 4.340 0.002 0.000 0.204 95 Q C 2.628 178.696 176.000 0.112 0.000 0.986 95 Q CA 1.413 57.258 55.803 0.070 0.000 0.843 95 Q CB -0.114 28.641 28.738 0.027 0.000 0.904 95 Q HN 0.386 nan 8.270 nan 0.000 0.420 96 E N -0.124 120.134 120.200 0.097 0.000 2.085 96 E HA -0.157 4.194 4.350 0.002 0.000 0.194 96 E C 2.093 178.822 176.600 0.216 0.000 0.994 96 E CA 1.586 58.072 56.400 0.144 0.000 0.801 96 E CB -0.334 29.415 29.700 0.081 0.000 0.743 96 E HN 0.368 nan 8.360 nan 0.000 0.453 97 T N 1.243 115.896 114.554 0.165 0.000 2.777 97 T HA -0.077 4.274 4.350 0.002 0.000 0.266 97 T C 1.974 176.811 174.700 0.228 0.000 1.040 97 T CA 1.456 63.671 62.100 0.191 0.000 1.141 97 T CB -0.204 68.781 68.868 0.194 0.000 0.868 97 T HN 0.277 nan 8.240 nan 0.000 0.444 98 A N 0.469 123.402 122.820 0.187 0.000 1.902 98 A HA -0.078 4.243 4.320 0.002 0.000 0.217 98 A C 2.103 179.783 177.584 0.159 0.000 1.181 98 A CA 1.428 53.554 52.037 0.148 0.000 0.623 98 A CB -0.980 18.094 19.000 0.124 0.000 0.818 98 A HN 0.569 nan 8.150 nan 0.000 0.443 99 Y N -0.919 119.428 120.300 0.078 0.000 2.145 99 Y HA -0.202 4.350 4.550 0.003 0.000 0.286 99 Y C 2.006 177.954 175.900 0.079 0.000 1.145 99 Y CA 1.867 59.997 58.100 0.051 0.000 1.148 99 Y CB -0.618 37.869 38.460 0.046 0.000 0.981 99 Y HN 0.330 nan 8.280 nan 0.000 0.507 100 F N 0.116 120.073 119.950 0.012 0.000 2.095 100 F HA -0.277 4.251 4.527 0.002 0.000 0.298 100 F C 2.016 177.744 175.800 -0.119 0.000 1.104 100 F CA 1.859 59.820 58.000 -0.065 0.000 1.232 100 F CB -0.584 38.443 39.000 0.045 0.000 0.987 100 F HN 0.067 nan 8.300 nan 0.000 0.475 101 L N -0.790 120.533 121.223 0.167 0.000 2.017 101 L HA -0.259 4.083 4.340 0.002 0.000 0.208 101 L C 2.392 179.201 176.870 -0.103 0.000 1.073 101 L CA 0.661 55.523 54.840 0.037 0.000 0.745 101 L CB -0.786 41.301 42.059 0.046 0.000 0.894 101 L HN 0.172 nan 8.230 nan 0.000 0.432 102 L N -0.111 121.042 121.223 -0.116 0.000 2.042 102 L HA -0.245 4.097 4.340 0.002 0.000 0.210 102 L C 2.534 179.257 176.870 -0.244 0.000 1.076 102 L CA 1.744 56.496 54.840 -0.146 0.000 0.749 102 L CB -0.912 41.037 42.059 -0.184 0.000 0.893 102 L HN 0.197 nan 8.230 nan 0.000 0.432 103 K N -1.073 119.083 120.400 -0.406 0.000 2.026 103 K HA -0.201 4.120 4.320 0.002 0.000 0.208 103 K C 2.043 178.419 176.600 -0.374 0.000 1.048 103 K CA 1.286 57.306 56.287 -0.444 0.000 0.929 103 K CB -0.512 31.625 32.500 -0.605 0.000 0.713 103 K HN 0.133 nan 8.250 nan 0.000 0.439 104 L N 1.182 122.145 121.223 -0.433 0.000 2.012 104 L HA -0.180 4.162 4.340 0.002 0.000 0.210 104 L C 2.219 178.939 176.870 -0.250 0.000 1.073 104 L CA 1.948 56.566 54.840 -0.370 0.000 0.748 104 L CB -0.601 41.188 42.059 -0.450 0.000 0.891 104 L HN 0.142 nan 8.230 nan 0.000 0.431 105 A N -0.970 121.730 122.820 -0.200 0.000 2.067 105 A HA -0.020 4.301 4.320 0.002 0.000 0.219 105 A C 2.210 179.742 177.584 -0.087 0.000 1.158 105 A CA 1.278 53.245 52.037 -0.115 0.000 0.661 105 A CB -1.295 17.672 19.000 -0.056 0.000 0.801 105 A HN 0.541 nan 8.150 nan 0.000 0.452 106 G N -1.212 107.516 108.800 -0.120 0.000 2.712 106 G HA2 -0.040 3.921 3.960 0.002 0.000 0.212 106 G HA3 -0.040 3.921 3.960 0.002 0.000 0.212 106 G C 1.588 176.374 174.900 -0.189 0.000 1.142 106 G CA 0.714 45.746 45.100 -0.114 0.000 0.789 106 G HN 0.531 nan 8.290 nan 0.000 0.535 107 R N -1.535 118.803 120.500 -0.271 0.000 2.142 107 R HA 0.204 4.545 4.340 0.002 0.000 0.204 107 R C -0.158 175.736 176.300 -0.676 0.000 1.059 107 R CA -0.015 55.773 56.100 -0.520 0.000 1.055 107 R CB 0.300 30.252 30.300 -0.579 0.000 0.976 107 R HN 0.328 nan 8.270 nan 0.000 0.483 108 W N 0.281 121.510 121.300 -0.120 0.000 2.882 108 W HA 0.418 5.078 4.660 -0.001 0.000 0.345 108 W C -2.325 174.185 176.519 -0.015 0.000 1.125 108 W CA -2.570 54.751 57.345 -0.041 0.000 1.167 108 W CB 1.150 30.638 29.460 0.046 0.000 1.431 108 W HN -0.112 nan 8.180 nan 0.000 0.543 109 P HA 0.114 nan 4.420 nan 0.000 0.247 109 P C -0.533 176.926 177.300 0.265 0.000 1.756 109 P CA 0.010 63.236 63.100 0.210 0.000 1.117 109 P CB -0.074 31.730 31.700 0.174 0.000 1.869 110 V N 4.159 124.178 119.914 0.175 0.000 2.405 110 V HA 0.121 4.243 4.120 0.002 0.000 0.264 110 V C 1.636 177.807 176.094 0.128 0.000 1.048 110 V CA 0.327 62.727 62.300 0.167 0.000 0.966 110 V CB 1.045 32.813 31.823 -0.091 0.000 1.015 110 V HN 0.386 nan 8.190 nan 0.000 0.477 111 K N 2.704 123.212 120.400 0.180 0.000 2.190 111 K HA 0.129 4.451 4.320 0.002 0.000 0.202 111 K C 0.737 177.390 176.600 0.087 0.000 1.045 111 K CA 0.935 57.284 56.287 0.104 0.000 0.976 111 K CB 0.580 33.140 32.500 0.100 0.000 0.849 111 K HN 0.838 nan 8.250 nan 0.000 0.468 112 T N -1.890 112.744 114.554 0.134 0.000 2.916 112 T HA 0.567 4.918 4.350 0.002 0.000 0.305 112 T C -0.914 173.881 174.700 0.157 0.000 1.119 112 T CA -0.920 61.235 62.100 0.092 0.000 1.008 112 T CB 2.134 71.035 68.868 0.056 0.000 1.129 112 T HN -0.202 nan 8.240 nan 0.000 0.480 113 V N 2.951 122.930 119.914 0.107 0.000 2.588 113 V HA 0.503 4.624 4.120 0.002 0.000 0.304 113 V C -0.428 175.822 176.094 0.260 0.000 1.042 113 V CA -0.828 61.592 62.300 0.201 0.000 0.877 113 V CB 1.594 33.481 31.823 0.107 0.000 0.996 113 V HN 1.075 nan 8.190 nan 0.000 0.425 114 H N 2.195 121.385 119.070 0.200 0.000 2.567 114 H HA 0.711 5.269 4.556 0.002 0.000 0.345 114 H C -1.023 174.435 175.328 0.216 0.000 1.169 114 H CA -0.146 56.002 56.048 0.167 0.000 1.227 114 H CB 2.385 32.202 29.762 0.091 0.000 1.607 114 H HN 0.688 nan 8.280 nan 0.000 0.534 115 T N 1.208 115.432 114.554 -0.550 0.000 2.883 115 T HA 0.118 4.470 4.350 0.002 0.000 0.301 115 T C -0.256 174.065 174.700 -0.631 0.000 1.158 115 T CA -0.679 61.117 62.100 -0.507 0.000 1.007 115 T CB 1.364 69.836 68.868 -0.660 0.000 1.186 115 T HN 0.635 nan 8.240 nan 0.000 0.499 116 D N 1.649 121.880 120.400 -0.280 0.000 2.349 116 D HA 0.134 4.775 4.640 0.002 0.000 0.215 116 D C 0.361 176.556 176.300 -0.174 0.000 1.016 116 D CA 0.503 54.473 54.000 -0.050 0.000 0.870 116 D CB 0.114 41.018 40.800 0.173 0.000 0.917 116 D HN 0.575 nan 8.370 nan 0.000 0.524 117 N N -0.202 118.334 118.700 -0.273 0.000 2.682 117 N HA 0.225 4.966 4.740 0.002 0.000 0.252 117 N C 1.160 176.463 175.510 -0.344 0.000 1.081 117 N CA -0.318 52.567 53.050 -0.274 0.000 0.844 117 N CB 0.888 39.259 38.487 -0.193 0.000 1.167 117 N HN -0.109 nan 8.380 nan 0.000 0.523 118 G N 0.849 109.477 108.800 -0.287 0.000 2.450 118 G HA2 -0.300 3.662 3.960 0.002 0.000 0.220 118 G HA3 -0.300 3.662 3.960 0.002 0.000 0.220 118 G C 1.491 176.299 174.900 -0.152 0.000 1.130 118 G CA 1.239 46.214 45.100 -0.209 0.000 0.760 118 G HN 0.627 nan 8.290 nan 0.000 0.557 119 S N 1.008 116.629 115.700 -0.131 0.000 2.469 119 S HA -0.114 4.358 4.470 0.002 0.000 0.238 119 S C 2.020 176.573 174.600 -0.078 0.000 0.998 119 S CA 1.173 59.331 58.200 -0.069 0.000 0.957 119 S CB -0.373 62.792 63.200 -0.057 0.000 0.764 119 S HN 0.300 nan 8.310 nan 0.000 0.514 120 N N 1.283 119.858 118.700 -0.208 0.000 2.258 120 N HA -0.039 4.702 4.740 0.002 0.000 0.187 120 N C 0.059 175.575 175.510 0.010 0.000 1.012 120 N CA 1.046 53.956 53.050 -0.233 0.000 0.870 120 N CB -0.436 37.705 38.487 -0.577 0.000 0.977 120 N HN 0.501 nan 8.380 nan 0.000 0.434 121 F N -0.516 119.438 119.950 0.007 0.000 2.772 121 F HA 0.250 4.778 4.527 0.002 0.000 0.302 121 F C 1.636 177.459 175.800 0.038 0.000 1.136 121 F CA -0.370 57.645 58.000 0.025 0.000 1.322 121 F CB -0.670 38.343 39.000 0.023 0.000 0.967 121 F HN -0.059 nan 8.300 nan 0.000 0.513 122 T N -3.931 110.738 114.554 0.191 0.000 3.037 122 T HA 0.049 4.400 4.350 0.002 0.000 0.252 122 T C 1.163 175.924 174.700 0.102 0.000 1.073 122 T CA 0.402 62.577 62.100 0.125 0.000 1.091 122 T CB -0.267 68.648 68.868 0.077 0.000 0.935 122 T HN 0.143 nan 8.240 nan 0.000 0.488 123 S N 1.362 117.126 115.700 0.107 0.000 2.568 123 S HA 0.108 4.580 4.470 0.002 0.000 0.282 123 S C 1.285 175.930 174.600 0.074 0.000 1.338 123 S CA -0.060 58.188 58.200 0.080 0.000 1.045 123 S CB 0.713 63.960 63.200 0.078 0.000 0.873 123 S HN 0.273 nan 8.310 nan 0.000 0.516 124 T N 3.402 117.986 114.554 0.051 0.000 2.759 124 T HA -0.104 4.247 4.350 0.002 0.000 0.269 124 T C 1.851 176.581 174.700 0.049 0.000 1.042 124 T CA 2.147 64.270 62.100 0.038 0.000 1.140 124 T CB -0.836 68.043 68.868 0.017 0.000 0.864 124 T HN 0.836 nan 8.240 nan 0.000 0.455 125 T N 1.757 116.345 114.554 0.057 0.000 2.777 125 T HA -0.058 4.293 4.350 0.002 0.000 0.266 125 T C 2.206 176.958 174.700 0.087 0.000 1.040 125 T CA 0.882 63.022 62.100 0.066 0.000 1.141 125 T CB -0.531 68.374 68.868 0.061 0.000 0.868 125 T HN 0.167 nan 8.240 nan 0.000 0.444 126 V N 1.640 121.611 119.914 0.095 0.000 2.295 126 V HA -0.206 3.915 4.120 0.002 0.000 0.246 126 V C 2.456 178.591 176.094 0.068 0.000 1.049 126 V CA 1.656 64.010 62.300 0.091 0.000 1.024 126 V CB -0.526 31.381 31.823 0.141 0.000 0.648 126 V HN 0.471 nan 8.190 nan 0.000 0.447 127 K N 0.286 120.735 120.400 0.081 0.000 2.103 127 K HA -0.155 4.166 4.320 0.002 0.000 0.207 127 K C 2.288 178.984 176.600 0.159 0.000 1.048 127 K CA 1.523 57.865 56.287 0.092 0.000 0.930 127 K CB -0.444 32.103 32.500 0.077 0.000 0.716 127 K HN 0.491 nan 8.250 nan 0.000 0.444 128 A N 1.779 124.691 122.820 0.154 0.000 1.898 128 A HA 0.016 4.338 4.320 0.002 0.000 0.216 128 A C 1.499 179.311 177.584 0.381 0.000 1.181 128 A CA 1.229 53.421 52.037 0.259 0.000 0.620 128 A CB -0.611 18.483 19.000 0.156 0.000 0.819 128 A HN 0.358 nan 8.150 nan 0.000 0.442 132 W N 2.694 123.888 121.300 -0.176 0.000 2.355 132 W HA 0.047 4.708 4.660 0.002 0.000 0.309 132 W C 2.114 178.402 176.519 -0.387 0.000 1.206 132 W CA 4.035 61.069 57.345 -0.518 0.000 1.284 132 W CB -0.494 28.902 29.460 -0.107 0.000 1.145 132 W HN 0.050 nan 8.180 nan 0.000 0.502 133 A N -0.274 122.575 122.820 0.048 0.000 2.208 133 A HA 0.336 4.657 4.320 0.002 0.000 0.209 133 A C 1.594 179.065 177.584 -0.188 0.000 1.161 133 A CA 1.005 53.011 52.037 -0.051 0.000 0.782 133 A CB -1.106 17.970 19.000 0.126 0.000 0.816 133 A HN 0.890 nan 8.150 nan 0.000 0.477 134 G N -0.494 108.176 108.800 -0.216 0.000 2.212 134 G HA2 -0.208 3.753 3.960 0.002 0.000 0.255 134 G HA3 -0.208 3.753 3.960 0.002 0.000 0.255 134 G C -0.096 174.757 174.900 -0.078 0.000 1.062 134 G CA 0.308 45.301 45.100 -0.178 0.000 0.815 134 G HN 0.478 nan 8.290 nan 0.000 0.497 135 I N -0.125 120.418 120.570 -0.044 0.000 2.392 135 I HA 0.428 4.599 4.170 0.002 0.000 0.295 135 I C 0.624 176.730 176.117 -0.018 0.000 0.985 135 I CA -0.566 60.718 61.300 -0.027 0.000 1.221 135 I CB 1.471 39.444 38.000 -0.044 0.000 1.366 135 I HN -0.029 nan 8.210 nan 0.000 0.467 136 K N 4.402 124.796 120.400 -0.010 0.000 2.166 136 K HA 0.394 4.715 4.320 0.002 0.000 0.245 136 K C -0.682 175.878 176.600 -0.067 0.000 0.967 136 K CA -0.859 55.424 56.287 -0.008 0.000 0.863 136 K CB 1.772 34.290 32.500 0.030 0.000 1.107 136 K HN 0.474 nan 8.250 nan 0.000 0.436 137 Q N 1.846 121.572 119.800 -0.124 0.000 2.304 137 Q HA 0.009 4.350 4.340 0.002 0.000 0.260 137 Q C -0.840 174.860 176.000 -0.500 0.000 0.965 137 Q CA -0.162 55.465 55.803 -0.293 0.000 0.898 137 Q CB 0.945 29.470 28.738 -0.356 0.000 1.196 137 Q HN 0.335 nan 8.270 nan 0.000 0.402 138 E N 3.061 123.078 120.200 -0.305 0.000 2.316 138 E HA 0.051 4.402 4.350 0.002 0.000 0.275 138 E C -1.139 175.238 176.600 -0.372 0.000 1.029 138 E CA 0.528 56.804 56.400 -0.207 0.000 0.871 138 E CB 0.375 30.074 29.700 -0.003 0.000 1.022 138 E HN 0.676 nan 8.360 nan 0.000 0.418 139 F N 1.953 121.960 119.950 0.094 0.000 2.746 139 F HA 0.320 4.849 4.527 0.002 0.000 0.320 139 F C 1.710 177.521 175.800 0.018 0.000 1.097 139 F CA -0.215 57.831 58.000 0.077 0.000 1.195 139 F CB 1.154 40.200 39.000 0.077 0.000 1.056 139 F HN 0.673 nan 8.300 nan 0.000 0.562 140 G N 0.649 109.513 108.800 0.107 0.000 2.985 140 G HA2 0.163 4.125 3.960 0.002 0.000 0.209 140 G HA3 0.163 4.125 3.960 0.002 0.000 0.209 140 G C 0.518 175.393 174.900 -0.042 0.000 1.165 140 G CA 0.205 45.328 45.100 0.039 0.000 0.776 140 G HN 0.205 nan 8.290 nan 0.000 0.541 141 I N 1.862 122.342 120.570 -0.150 0.000 2.330 141 I HA 0.283 4.454 4.170 0.002 0.000 0.289 141 I C -2.251 173.758 176.117 -0.179 0.000 1.001 141 I CA -2.107 59.031 61.300 -0.270 0.000 1.193 141 I CB 2.156 39.819 38.000 -0.563 0.000 1.345 141 I HN -0.114 nan 8.210 nan 0.000 0.461 142 P HA 0.149 nan 4.420 nan 0.000 0.276 142 P C -1.384 176.027 177.300 0.185 0.000 1.261 142 P CA -0.322 62.835 63.100 0.096 0.000 0.800 142 P CB 0.532 32.270 31.700 0.064 0.000 1.066 143 Y N 1.361 121.724 120.300 0.104 0.000 2.331 143 Y HA 0.422 4.974 4.550 0.002 0.000 0.338 143 Y C -0.097 175.838 175.900 0.059 0.000 0.992 143 Y CA 0.032 58.195 58.100 0.104 0.000 1.121 143 Y CB 0.769 39.294 38.460 0.109 0.000 1.184 143 Y HN 0.297 nan 8.280 nan 0.000 0.469 153 S N 0.799 116.497 115.700 -0.003 0.000 3.280 153 S HA -0.219 4.252 4.470 0.002 0.000 0.349 153 S C 0.920 175.519 174.600 -0.001 0.000 0.936 153 S CA 0.787 58.986 58.200 -0.002 0.000 1.301 153 S CB -0.909 62.289 63.200 -0.003 0.000 0.907 153 S HN 0.378 nan 8.310 nan 0.000 0.516 154 M N 1.328 120.922 119.600 -0.009 0.000 2.254 154 M HA -0.032 4.450 4.480 0.002 0.000 0.265 154 M C 1.887 178.164 176.300 -0.038 0.000 1.066 154 M CA 1.229 56.510 55.300 -0.033 0.000 1.123 154 M CB -1.208 31.356 32.600 -0.059 0.000 1.388 154 M HN 0.496 nan 8.290 nan 0.000 0.425 155 N N 0.940 119.628 118.700 -0.020 0.000 2.104 155 N HA -0.142 4.599 4.740 0.002 0.000 0.190 155 N C 1.612 177.120 175.510 -0.004 0.000 1.024 155 N CA 1.233 54.276 53.050 -0.012 0.000 0.853 155 N CB -0.274 38.212 38.487 -0.000 0.000 1.008 155 N HN 0.426 nan 8.380 nan 0.000 0.424 156 K N 0.348 120.748 120.400 0.001 0.000 2.062 156 K HA -0.089 4.232 4.320 0.002 0.000 0.205 156 K C 1.854 178.461 176.600 0.012 0.000 1.051 156 K CA 0.837 57.128 56.287 0.007 0.000 0.941 156 K CB -0.003 32.501 32.500 0.007 0.000 0.719 156 K HN 0.049 nan 8.250 nan 0.000 0.440 157 E N 1.409 121.617 120.200 0.013 0.000 2.072 157 E HA -0.169 4.182 4.350 0.002 0.000 0.191 157 E C 1.782 178.399 176.600 0.028 0.000 0.985 157 E CA 0.843 57.261 56.400 0.030 0.000 0.801 157 E CB -0.156 29.573 29.700 0.048 0.000 0.750 157 E HN 0.102 nan 8.360 nan 0.000 0.452 158 L N 0.717 121.934 121.223 -0.010 0.000 2.093 158 L HA -0.032 4.309 4.340 0.002 0.000 0.208 158 L C 1.904 178.780 176.870 0.009 0.000 1.085 158 L CA 1.829 56.657 54.840 -0.020 0.000 0.755 158 L CB -0.325 41.692 42.059 -0.070 0.000 0.904 158 L HN -0.001 nan 8.230 nan 0.000 0.435 159 K N -0.534 119.871 120.400 0.009 0.000 2.148 159 K HA -0.215 4.107 4.320 0.002 0.000 0.204 159 K C 2.128 178.742 176.600 0.023 0.000 1.050 159 K CA 1.412 57.709 56.287 0.017 0.000 0.942 159 K CB -0.100 32.410 32.500 0.016 0.000 0.724 159 K HN 0.288 nan 8.250 nan 0.000 0.446 160 K N 1.376 121.791 120.400 0.026 0.000 2.009 160 K HA -0.152 4.169 4.320 0.002 0.000 0.210 160 K C 1.938 178.560 176.600 0.037 0.000 1.049 160 K CA 1.494 57.799 56.287 0.030 0.000 0.929 160 K CB -0.102 32.417 32.500 0.033 0.000 0.714 160 K HN 0.022 nan 8.250 nan 0.000 0.440 161 I N 1.017 121.616 120.570 0.048 0.000 2.226 161 I HA -0.285 3.887 4.170 0.002 0.000 0.245 161 I C 2.254 178.400 176.117 0.049 0.000 1.100 161 I CA 1.166 62.501 61.300 0.059 0.000 1.374 161 I CB -0.268 37.784 38.000 0.087 0.000 1.057 161 I HN 0.212 nan 8.210 nan 0.000 0.413 162 I N 0.888 121.483 120.570 0.041 0.000 2.208 162 I HA -0.236 3.936 4.170 0.002 0.000 0.245 162 I C 2.654 178.788 176.117 0.029 0.000 1.097 162 I CA 1.716 63.038 61.300 0.035 0.000 1.363 162 I CB -0.887 37.131 38.000 0.030 0.000 1.051 162 I HN 0.288 nan 8.210 nan 0.000 0.413 163 G N -0.160 108.656 108.800 0.026 0.000 2.422 163 G HA2 -0.216 3.746 3.960 0.002 0.000 0.218 163 G HA3 -0.216 3.746 3.960 0.002 0.000 0.218 163 G C 1.565 176.477 174.900 0.020 0.000 1.140 163 G CA 0.301 45.413 45.100 0.021 0.000 0.775 163 G HN 0.422 nan 8.290 nan 0.000 0.545 164 Q N -0.315 119.500 119.800 0.026 0.000 2.123 164 Q HA -0.012 4.330 4.340 0.002 0.000 0.199 164 Q C 2.606 178.619 176.000 0.021 0.000 0.966 164 Q CA 1.537 57.355 55.803 0.025 0.000 0.845 164 Q CB -0.046 28.712 28.738 0.032 0.000 0.907 164 Q HN 0.560 nan 8.270 nan 0.000 0.439 165 V N -2.494 117.434 119.914 0.024 0.000 3.621 165 V HA 0.199 4.320 4.120 0.002 0.000 0.285 165 V C 1.780 177.880 176.094 0.010 0.000 1.346 165 V CA 0.101 62.411 62.300 0.017 0.000 1.104 165 V CB 0.143 31.979 31.823 0.022 0.000 0.913 165 V HN 0.036 nan 8.190 nan 0.000 0.432 166 R N 3.570 124.077 120.500 0.012 0.000 2.119 166 R HA -0.219 4.123 4.340 0.002 0.000 0.246 166 R C 1.657 177.954 176.300 -0.004 0.000 1.146 166 R CA 2.727 58.831 56.100 0.007 0.000 0.962 166 R CB -0.941 29.364 30.300 0.009 0.000 0.863 166 R HN 0.817 nan 8.270 nan 0.000 0.442 167 D N -0.766 119.631 120.400 -0.006 0.000 2.312 167 D HA -0.123 4.518 4.640 0.002 0.000 0.211 167 D C 1.296 177.585 176.300 -0.018 0.000 0.964 167 D CA 0.564 54.556 54.000 -0.014 0.000 0.877 167 D CB -0.381 40.412 40.800 -0.010 0.000 0.924 167 D HN 0.312 nan 8.370 nan 0.000 0.515 168 Q N -0.111 119.681 119.800 -0.014 0.000 2.500 168 Q HA 0.167 4.508 4.340 0.002 0.000 0.213 168 Q C -0.007 175.979 176.000 -0.023 0.000 0.974 168 Q CA 0.752 56.544 55.803 -0.019 0.000 0.918 168 Q CB 0.176 28.903 28.738 -0.018 0.000 0.980 168 Q HN 0.457 nan 8.270 nan 0.000 0.505 169 A N -0.473 122.332 122.820 -0.025 0.000 2.594 169 A HA 0.233 4.554 4.320 0.002 0.000 0.295 169 A C 0.195 177.740 177.584 -0.065 0.000 1.071 169 A CA -0.612 51.406 52.037 -0.032 0.000 0.685 169 A CB 1.408 20.406 19.000 -0.004 0.000 1.285 169 A HN 0.100 nan 8.150 nan 0.000 0.405 170 E N 0.505 120.625 120.200 -0.134 0.000 2.046 170 E HA -0.095 4.256 4.350 0.002 0.000 0.190 170 E C -0.188 176.241 176.600 -0.285 0.000 0.982 170 E CA 0.679 56.918 56.400 -0.268 0.000 0.800 170 E CB -0.096 29.328 29.700 -0.460 0.000 0.756 170 E HN 0.745 nan 8.360 nan 0.000 0.449 171 H N 0.675 119.746 119.070 0.002 0.000 2.502 171 H HA 0.027 4.584 4.556 0.002 0.000 0.327 171 H C 1.019 176.351 175.328 0.007 0.000 1.099 171 H CA -0.335 55.716 56.048 0.004 0.000 1.323 171 H CB 1.989 31.754 29.762 0.005 0.000 1.450 171 H HN 0.164 nan 8.280 nan 0.000 0.502 172 L N 4.181 125.479 121.223 0.125 0.000 2.079 172 L HA -0.223 4.119 4.340 0.002 0.000 0.210 172 L C 2.301 179.214 176.870 0.072 0.000 1.081 172 L CA 1.755 56.638 54.840 0.073 0.000 0.752 172 L CB -0.469 41.621 42.059 0.052 0.000 0.896 172 L HN 0.637 nan 8.230 nan 0.000 0.433 173 K N -2.225 118.225 120.400 0.083 0.000 2.147 173 K HA -0.134 4.187 4.320 0.002 0.000 0.205 173 K C 1.662 178.303 176.600 0.069 0.000 1.049 173 K CA 1.832 58.157 56.287 0.064 0.000 0.936 173 K CB -0.966 31.559 32.500 0.043 0.000 0.722 173 K HN 0.313 nan 8.250 nan 0.000 0.446 174 T N 1.458 116.062 114.554 0.085 0.000 2.770 174 T HA -0.032 4.319 4.350 0.002 0.000 0.263 174 T C 2.226 176.956 174.700 0.050 0.000 1.039 174 T CA 1.316 63.456 62.100 0.067 0.000 1.142 174 T CB -0.365 68.549 68.868 0.077 0.000 0.868 174 T HN 0.453 nan 8.240 nan 0.000 0.435 175 A N 1.193 124.042 122.820 0.048 0.000 1.917 175 A HA -0.111 4.211 4.320 0.002 0.000 0.219 175 A C 2.584 180.196 177.584 0.047 0.000 1.182 175 A CA 1.627 53.687 52.037 0.037 0.000 0.633 175 A CB -1.186 17.833 19.000 0.033 0.000 0.819 175 A HN 0.357 nan 8.150 nan 0.000 0.448 176 V N -0.095 119.851 119.914 0.053 0.000 2.343 176 V HA -0.249 3.872 4.120 0.002 0.000 0.247 176 V C 2.717 178.856 176.094 0.075 0.000 1.051 176 V CA 2.035 64.370 62.300 0.057 0.000 1.036 176 V CB -0.704 31.150 31.823 0.053 0.000 0.654 176 V HN 0.556 nan 8.190 nan 0.000 0.451 177 Q N -0.878 118.969 119.800 0.080 0.000 2.119 177 Q HA -0.066 4.276 4.340 0.002 0.000 0.201 177 Q C 2.174 178.248 176.000 0.123 0.000 0.972 177 Q CA 1.503 57.368 55.803 0.103 0.000 0.847 177 Q CB -0.419 28.375 28.738 0.092 0.000 0.903 177 Q HN 0.590 nan 8.270 nan 0.000 0.433 178 M N -0.044 119.601 119.600 0.074 0.000 2.117 178 M HA -0.145 4.336 4.480 0.002 0.000 0.262 178 M C 2.227 178.609 176.300 0.138 0.000 1.065 178 M CA 1.650 56.983 55.300 0.055 0.000 1.114 178 M CB -0.381 32.219 32.600 -0.001 0.000 1.361 178 M HN 0.181 nan 8.290 nan 0.000 0.408 179 A N -0.194 122.693 122.820 0.113 0.000 1.902 179 A HA -0.101 4.220 4.320 0.002 0.000 0.217 179 A C 2.223 179.902 177.584 0.158 0.000 1.181 179 A CA 1.543 53.654 52.037 0.123 0.000 0.623 179 A CB -1.016 18.032 19.000 0.079 0.000 0.818 179 A HN 0.290 nan 8.150 nan 0.000 0.443 180 V N -1.026 118.972 119.914 0.139 0.000 2.332 180 V HA -0.283 3.838 4.120 0.002 0.000 0.248 180 V C 2.286 178.496 176.094 0.194 0.000 1.055 180 V CA 2.314 64.690 62.300 0.128 0.000 1.038 180 V CB -0.971 30.911 31.823 0.097 0.000 0.651 180 V HN 0.649 nan 8.190 nan 0.000 0.450 181 F N 0.488 120.480 119.950 0.071 0.000 2.102 181 F HA -0.191 4.338 4.527 0.004 0.000 0.298 181 F C 2.088 177.931 175.800 0.072 0.000 1.105 181 F CA 1.794 59.838 58.000 0.073 0.000 1.239 181 F CB -0.293 38.743 39.000 0.062 0.000 0.991 181 F HN 0.060 nan 8.300 nan 0.000 0.474 182 I N -0.301 120.521 120.570 0.420 0.000 2.142 182 I HA -0.361 3.811 4.170 0.002 0.000 0.240 182 I C 2.715 178.907 176.117 0.124 0.000 1.078 182 I CA 1.796 63.258 61.300 0.270 0.000 1.343 182 I CB -0.910 37.224 38.000 0.223 0.000 1.046 182 I HN 0.286 nan 8.210 nan 0.000 0.405 183 H N 1.493 120.597 119.070 0.057 0.000 2.319 183 H HA -0.193 4.365 4.556 0.002 0.000 0.297 183 H C 1.770 177.089 175.328 -0.016 0.000 1.097 183 H CA 2.036 58.093 56.048 0.015 0.000 1.285 183 H CB -0.011 29.753 29.762 0.003 0.000 1.368 183 H HN 0.301 nan 8.280 nan 0.000 0.495 184 N N 0.601 119.314 118.700 0.022 0.000 2.396 184 N HA -0.066 4.675 4.740 0.002 0.000 0.180 184 N C 1.654 177.102 175.510 -0.104 0.000 1.028 184 N CA 0.693 53.730 53.050 -0.022 0.000 0.893 184 N CB 0.005 38.511 38.487 0.032 0.000 0.967 184 N HN 0.472 nan 8.380 nan 0.000 0.440 185 K N 0.427 120.722 120.400 -0.176 0.000 2.334 185 K HA 0.077 4.399 4.320 0.002 0.000 0.195 185 K C 0.484 177.012 176.600 -0.120 0.000 1.045 185 K CA -0.057 56.111 56.287 -0.198 0.000 1.004 185 K CB 0.532 32.818 32.500 -0.356 0.000 0.837 185 K HN 0.029 nan 8.250 nan 0.000 0.510 186 K N 2.446 122.782 120.400 -0.106 0.000 2.419 186 K HA 0.017 4.338 4.320 0.002 0.000 0.282 186 K C -0.389 176.169 176.600 -0.070 0.000 1.056 186 K CA 0.127 56.369 56.287 -0.074 0.000 1.035 186 K CB 0.414 32.870 32.500 -0.074 0.000 0.921 186 K HN -0.031 nan 8.250 nan 0.000 0.472 187 R N 3.742 124.220 120.500 -0.036 0.000 2.389 187 R HA 0.230 4.571 4.340 0.002 0.000 0.295 187 R C -0.172 176.127 176.300 -0.002 0.000 1.075 187 R CA 0.201 56.295 56.100 -0.009 0.000 1.005 187 R CB 0.837 31.140 30.300 0.005 0.000 0.987 187 R HN 0.558 nan 8.270 nan 0.000 0.452 194 Y N 1.531 121.818 120.300 -0.023 0.000 2.376 194 Y HA 0.695 5.244 4.550 -0.001 0.000 0.325 194 Y C 1.210 177.089 175.900 -0.036 0.000 1.199 194 Y CA -1.478 56.608 58.100 -0.024 0.000 1.206 194 Y CB 1.938 40.386 38.460 -0.020 0.000 1.229 194 Y HN 0.509 nan 8.280 nan 0.000 0.480 195 S N 0.586 116.312 115.700 0.043 0.000 2.603 195 S HA 0.451 4.922 4.470 0.002 0.000 0.268 195 S C 1.122 175.734 174.600 0.020 0.000 1.317 195 S CA -0.271 57.920 58.200 -0.015 0.000 1.012 195 S CB 1.291 64.450 63.200 -0.070 0.000 0.926 195 S HN 0.824 nan 8.310 nan 0.000 0.539 196 A N 2.383 125.196 122.820 -0.013 0.000 1.917 196 A HA 0.053 4.374 4.320 0.002 0.000 0.219 196 A C 2.198 179.862 177.584 0.133 0.000 1.182 196 A CA 1.931 54.006 52.037 0.063 0.000 0.633 196 A CB -1.848 17.189 19.000 0.062 0.000 0.819 196 A HN 1.199 nan 8.150 nan 0.000 0.448 197 G N -0.707 108.172 108.800 0.132 0.000 2.422 197 G HA2 -0.192 3.769 3.960 0.002 0.000 0.218 197 G HA3 -0.192 3.769 3.960 0.002 0.000 0.218 197 G C 1.438 176.358 174.900 0.033 0.000 1.146 197 G CA 1.009 46.199 45.100 0.151 0.000 0.769 197 G HN 0.680 nan 8.290 nan 0.000 0.547 198 E N -0.058 120.132 120.200 -0.017 0.000 2.107 198 E HA 0.007 4.358 4.350 0.002 0.000 0.191 198 E C 2.747 179.376 176.600 0.048 0.000 0.982 198 E CA 0.191 56.547 56.400 -0.073 0.000 0.809 198 E CB -0.055 29.459 29.700 -0.310 0.000 0.756 198 E HN 0.287 nan 8.360 nan 0.000 0.459 199 R N 0.645 121.214 120.500 0.116 0.000 2.081 199 R HA -0.098 4.243 4.340 0.002 0.000 0.235 199 R C 2.522 178.843 176.300 0.034 0.000 1.131 199 R CA 1.031 57.215 56.100 0.140 0.000 0.960 199 R CB -0.386 29.981 30.300 0.113 0.000 0.856 199 R HN 0.232 nan 8.270 nan 0.000 0.436 200 I N 1.098 121.628 120.570 -0.067 0.000 2.179 200 I HA -0.256 3.915 4.170 0.002 0.000 0.242 200 I C 2.256 178.270 176.117 -0.171 0.000 1.088 200 I CA 1.442 62.574 61.300 -0.280 0.000 1.357 200 I CB -0.014 37.533 38.000 -0.755 0.000 1.051 200 I HN 0.045 nan 8.210 nan 0.000 0.409 201 V N -1.649 118.237 119.914 -0.048 0.000 2.427 201 V HA -0.253 3.869 4.120 0.002 0.000 0.248 201 V C 2.123 178.245 176.094 0.047 0.000 1.051 201 V CA 2.212 64.543 62.300 0.052 0.000 1.048 201 V CB -1.042 30.824 31.823 0.072 0.000 0.666 201 V HN 0.473 nan 8.190 nan 0.000 0.456 202 D N 0.713 121.148 120.400 0.057 0.000 2.084 202 D HA -0.147 4.494 4.640 0.002 0.000 0.194 202 D C 1.924 178.257 176.300 0.054 0.000 0.990 202 D CA 2.225 56.275 54.000 0.082 0.000 0.826 202 D CB -0.300 40.596 40.800 0.160 0.000 0.971 202 D HN 0.522 nan 8.370 nan 0.000 0.453 203 I N 0.349 120.943 120.570 0.039 0.000 2.163 203 I HA -0.242 3.930 4.170 0.002 0.000 0.243 203 I C 2.081 178.222 176.117 0.039 0.000 1.085 203 I CA 0.561 61.883 61.300 0.036 0.000 1.347 203 I CB -0.180 37.853 38.000 0.056 0.000 1.044 203 I HN 0.177 nan 8.210 nan 0.000 0.408 204 I N 0.854 121.442 120.570 0.029 0.000 2.252 204 I HA -0.203 3.968 4.170 0.002 0.000 0.245 204 I C 2.812 178.966 176.117 0.061 0.000 1.102 204 I CA 1.574 62.910 61.300 0.060 0.000 1.385 204 I CB -1.617 36.445 38.000 0.103 0.000 1.064 204 I HN 0.170 nan 8.210 nan 0.000 0.414 205 A N 0.456 123.309 122.820 0.054 0.000 1.930 205 A HA -0.156 4.165 4.320 0.002 0.000 0.217 205 A C 2.392 179.996 177.584 0.034 0.000 1.175 205 A CA 2.139 54.201 52.037 0.042 0.000 0.627 205 A CB -0.991 18.032 19.000 0.039 0.000 0.815 205 A HN 0.409 nan 8.150 nan 0.000 0.443 206 T N -0.450 114.124 114.554 0.034 0.000 2.867 206 T HA -0.110 4.242 4.350 0.002 0.000 0.268 206 T C 1.499 176.214 174.700 0.025 0.000 1.057 206 T CA 1.612 63.728 62.100 0.027 0.000 1.136 206 T CB -0.328 68.554 68.868 0.024 0.000 0.874 206 T HN 0.590 nan 8.240 nan 0.000 0.466 207 D N 0.196 120.615 120.400 0.032 0.000 2.348 207 D HA 0.085 4.726 4.640 0.002 0.000 0.216 207 D C 1.696 178.014 176.300 0.030 0.000 0.970 207 D CA 0.361 54.380 54.000 0.033 0.000 0.889 207 D CB -0.156 40.672 40.800 0.046 0.000 0.912 207 D HN 0.364 nan 8.370 nan 0.000 0.524 208 I N -0.251 120.336 120.570 0.029 0.000 2.494 208 I HA -0.029 4.142 4.170 0.002 0.000 0.250 208 I C 1.214 177.340 176.117 0.015 0.000 1.112 208 I CA 0.538 61.851 61.300 0.022 0.000 1.438 208 I CB 0.102 38.114 38.000 0.021 0.000 1.111 208 I HN -0.037 nan 8.210 nan 0.000 0.431 209 Q N 0.000 119.809 119.800 0.015 0.000 2.315 209 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 209 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 209 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481