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 3kx7_1_B DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.157 176.300 -0.238 0.000 1.140 5 M CA 0.000 54.991 55.300 -0.516 0.000 0.988 5 M CB 0.000 32.341 32.600 -0.431 0.000 1.302 6 R N 0.689 121.092 120.500 -0.162 0.000 2.343 6 R HA 0.737 5.041 4.340 -0.060 0.000 0.320 6 R C -1.103 175.147 176.300 -0.083 0.000 0.956 6 R CA -0.764 55.278 56.100 -0.097 0.000 0.836 6 R CB 1.211 31.472 30.300 -0.065 0.000 1.151 6 R HN 0.398 nan 8.270 nan 0.000 0.450 7 V N 3.786 123.640 119.914 -0.099 0.000 2.694 7 V HA 0.159 4.243 4.120 -0.060 0.000 0.306 7 V C 1.557 177.608 176.094 -0.071 0.000 1.054 7 V CA 2.029 64.267 62.300 -0.103 0.000 1.161 7 V CB 0.812 32.574 31.823 -0.102 0.000 0.916 7 V HN 1.144 nan 8.190 nan 0.000 0.490 8 G N 2.314 111.079 108.800 -0.058 0.000 2.217 8 G HA2 -0.181 3.743 3.960 -0.060 0.000 0.246 8 G HA3 -0.181 3.743 3.960 -0.060 0.000 0.246 8 G C 0.239 175.109 174.900 -0.049 0.000 0.990 8 G CA 0.517 45.593 45.100 -0.040 0.000 0.627 8 G HN 1.303 nan 8.290 nan 0.000 0.522 9 E N 0.847 121.003 120.200 -0.072 0.000 2.360 9 E HA 0.664 4.978 4.350 -0.060 0.000 0.269 9 E C 0.396 176.858 176.600 -0.230 0.000 1.022 9 E CA 0.239 56.516 56.400 -0.205 0.000 0.887 9 E CB 0.233 29.749 29.700 -0.307 0.000 0.990 9 E HN 0.756 nan 8.360 nan 0.000 0.426 10 R N 0.439 120.763 120.500 -0.293 0.000 2.474 10 R HA 0.685 4.989 4.340 -0.060 0.000 0.295 10 R C -1.038 175.037 176.300 -0.375 0.000 0.980 10 R CA -0.420 55.592 56.100 -0.148 0.000 0.934 10 R CB 1.160 31.435 30.300 -0.041 0.000 1.101 10 R HN 0.570 nan 8.270 nan 0.000 0.469 11 F N 0.190 120.204 119.950 0.108 0.000 2.529 11 F HA 0.347 4.838 4.527 -0.060 0.000 0.320 11 F C 0.495 176.324 175.800 0.047 0.000 1.118 11 F CA -0.855 57.192 58.000 0.080 0.000 0.915 11 F CB 2.199 41.256 39.000 0.094 0.000 1.161 11 F HN 0.429 nan 8.300 nan 0.000 0.445 12 T N -1.027 113.634 114.554 0.179 0.000 2.929 12 T HA 0.422 4.736 4.350 -0.060 0.000 0.284 12 T C -1.104 173.660 174.700 0.106 0.000 1.014 12 T CA -0.575 61.589 62.100 0.106 0.000 1.051 12 T CB 1.684 70.576 68.868 0.040 0.000 1.028 12 T HN 0.782 nan 8.240 nan 0.000 0.485 13 H N 1.548 120.577 119.070 -0.069 0.000 2.924 13 H HA 0.294 4.814 4.556 -0.060 0.000 0.333 13 H C -1.568 173.672 175.328 -0.147 0.000 0.979 13 H CA -0.598 55.345 56.048 -0.176 0.000 1.326 13 H CB 1.466 31.042 29.762 -0.311 0.000 1.600 13 H HN 0.688 nan 8.280 nan 0.000 0.520 14 D N 4.667 124.765 120.400 -0.503 0.000 2.168 14 D HA 0.205 4.809 4.640 -0.060 0.000 0.246 14 D C -0.832 175.221 176.300 -0.411 0.000 1.050 14 D CA -0.134 53.665 54.000 -0.335 0.000 0.857 14 D CB 1.922 42.599 40.800 -0.206 0.000 1.169 14 D HN 0.325 nan 8.370 nan 0.000 0.453 15 F N 1.917 121.628 119.950 -0.398 0.000 2.617 15 F HA 0.227 4.718 4.527 -0.060 0.000 0.325 15 F C -1.137 174.516 175.800 -0.244 0.000 1.179 15 F CA -0.807 56.999 58.000 -0.323 0.000 0.965 15 F CB 1.205 40.050 39.000 -0.257 0.000 1.232 15 F HN 0.018 nan 8.300 nan 0.000 0.461 16 V N 6.632 126.109 119.914 -0.729 0.000 2.439 16 V HA 0.138 4.222 4.120 -0.060 0.000 0.271 16 V C 0.023 175.520 176.094 -0.996 0.000 1.040 16 V CA -0.522 61.386 62.300 -0.653 0.000 1.002 16 V CB 0.794 32.358 31.823 -0.430 0.000 1.000 16 V HN 0.524 nan 8.190 nan 0.000 0.477 17 V N 9.571 129.078 119.914 -0.678 0.000 2.446 17 V HA 0.161 4.245 4.120 -0.060 0.000 0.276 17 V C -1.471 174.356 176.094 -0.444 0.000 1.030 17 V CA -0.950 60.996 62.300 -0.589 0.000 1.033 17 V CB 0.553 32.098 31.823 -0.464 0.000 0.993 17 V HN 0.772 nan 8.190 nan 0.000 0.477 18 P HA 0.341 nan 4.420 nan 0.000 0.279 18 P C -2.348 174.758 177.300 -0.324 0.000 1.276 18 P CA -2.085 60.791 63.100 -0.374 0.000 0.801 18 P CB 0.702 32.122 31.700 -0.466 0.000 1.127 19 P HA -0.149 nan 4.420 nan 0.000 0.218 19 P C 1.041 178.177 177.300 -0.272 0.000 1.148 19 P CA 1.594 64.622 63.100 -0.120 0.000 0.822 19 P CB -0.555 31.136 31.700 -0.015 0.000 0.784 20 H N -1.938 116.869 119.070 -0.439 0.000 2.610 20 H HA 0.266 4.785 4.556 -0.061 0.000 0.302 20 H C 0.142 175.119 175.328 -0.584 0.000 1.063 20 H CA 0.092 55.589 56.048 -0.918 0.000 1.159 20 H CB -0.203 29.223 29.762 -0.560 0.000 1.427 20 H HN -0.004 nan 8.280 nan 0.000 0.553 21 K N 2.007 122.120 120.400 -0.479 0.000 2.861 21 K HA 0.120 4.404 4.320 -0.060 0.000 0.210 21 K C 0.418 177.114 176.600 0.160 0.000 1.112 21 K CA -0.038 55.969 56.287 -0.468 0.000 1.076 21 K CB 0.977 33.296 32.500 -0.301 0.000 0.853 21 K HN 0.494 nan 8.250 nan 0.000 0.463 22 T N -3.761 110.993 114.554 0.333 0.000 2.912 22 T HA 0.184 4.498 4.350 -0.060 0.000 0.280 22 T C 1.391 176.300 174.700 0.349 0.000 0.989 22 T CA -0.663 61.668 62.100 0.385 0.000 0.995 22 T CB 1.734 70.837 68.868 0.392 0.000 1.077 22 T HN -0.147 nan 8.240 nan 0.000 0.531 23 V N 1.565 121.527 119.914 0.081 0.000 2.490 23 V HA -0.119 3.965 4.120 -0.060 0.000 0.250 23 V C 2.898 178.824 176.094 -0.279 0.000 1.061 23 V CA 2.341 64.479 62.300 -0.270 0.000 1.064 23 V CB -1.004 30.376 31.823 -0.738 0.000 0.670 23 V HN 0.944 nan 8.190 nan 0.000 0.461 24 R N -1.329 119.105 120.500 -0.109 0.000 2.189 24 R HA -0.144 4.160 4.340 -0.060 0.000 0.223 24 R C 1.960 178.221 176.300 -0.066 0.000 1.092 24 R CA 1.882 57.943 56.100 -0.065 0.000 0.989 24 R CB -0.712 29.554 30.300 -0.057 0.000 0.876 24 R HN 0.609 nan 8.270 nan 0.000 0.457 25 H N -0.005 119.162 119.070 0.163 0.000 2.512 25 H HA 0.033 4.555 4.556 -0.058 0.000 0.279 25 H C 1.868 177.357 175.328 0.268 0.000 0.999 25 H CA 0.772 56.955 56.048 0.226 0.000 1.283 25 H CB 0.276 30.195 29.762 0.262 0.000 1.421 25 H HN 0.161 nan 8.280 nan 0.000 0.554 26 L N 0.137 121.543 121.223 0.306 0.000 2.027 26 L HA -0.120 4.184 4.340 -0.060 0.000 0.206 26 L C 0.044 176.795 176.870 -0.199 0.000 1.074 26 L CA 1.667 56.443 54.840 -0.107 0.000 0.745 26 L CB -0.134 41.696 42.059 -0.383 0.000 0.898 26 L HN 0.046 nan 8.230 nan 0.000 0.433 27 Y N -0.978 119.341 120.300 0.033 0.000 2.749 27 Y HA 0.322 4.846 4.550 -0.043 0.000 0.343 27 Y C -1.785 174.185 175.900 0.117 0.000 1.015 27 Y CA -1.921 56.244 58.100 0.108 0.000 1.270 27 Y CB 0.709 39.297 38.460 0.213 0.000 1.097 27 Y HN 0.075 nan 8.280 nan 0.000 0.571 28 P HA -0.172 nan 4.420 nan 0.000 0.222 28 P C 1.047 178.413 177.300 0.111 0.000 1.147 28 P CA 1.246 64.406 63.100 0.101 0.000 0.790 28 P CB 0.386 32.123 31.700 0.062 0.000 0.780 29 E N -0.570 119.715 120.200 0.142 0.000 2.512 29 E HA -0.002 4.312 4.350 -0.060 0.000 0.195 29 E C 0.178 176.828 176.600 0.083 0.000 1.083 29 E CA 0.351 56.817 56.400 0.109 0.000 0.873 29 E CB -0.477 29.291 29.700 0.114 0.000 0.897 29 E HN 0.060 nan 8.360 nan 0.000 0.514 30 S N 1.950 117.713 115.700 0.103 0.000 2.505 30 S HA 0.318 4.752 4.470 -0.060 0.000 0.280 30 S C -1.945 172.638 174.600 -0.029 0.000 1.197 30 S CA -1.657 56.533 58.200 -0.018 0.000 1.138 30 S CB 1.193 64.374 63.200 -0.032 0.000 1.010 30 S HN -0.180 nan 8.310 nan 0.000 0.480 31 P HA -0.053 nan 4.420 nan 0.000 0.218 31 P C 0.769 178.055 177.300 -0.024 0.000 1.149 31 P CA 0.961 64.055 63.100 -0.010 0.000 0.817 31 P CB 0.127 31.817 31.700 -0.017 0.000 0.785 32 E N -1.547 118.574 120.200 -0.131 0.000 2.401 32 E HA -0.090 4.224 4.350 -0.060 0.000 0.199 32 E C 1.126 177.663 176.600 -0.104 0.000 1.023 32 E CA 0.778 57.086 56.400 -0.155 0.000 0.859 32 E CB -0.898 28.636 29.700 -0.276 0.000 0.780 32 E HN 0.408 nan 8.360 nan 0.000 0.523 33 F N -0.851 119.068 119.950 -0.051 0.000 2.727 33 F HA 0.270 4.779 4.527 -0.030 0.000 0.302 33 F C 2.021 177.875 175.800 0.089 0.000 1.097 33 F CA -0.353 57.560 58.000 -0.145 0.000 1.330 33 F CB 0.322 39.138 39.000 -0.306 0.000 1.084 33 F HN 0.053 nan 8.300 nan 0.000 0.578 34 A N 0.073 123.045 122.820 0.255 0.000 1.917 34 A HA -0.177 4.107 4.320 -0.060 0.000 0.219 34 A C 1.729 179.434 177.584 0.201 0.000 1.182 34 A CA 1.608 53.753 52.037 0.180 0.000 0.633 34 A CB -0.240 18.827 19.000 0.112 0.000 0.819 34 A HN 0.166 nan 8.150 nan 0.000 0.448 35 E N -1.171 119.180 120.200 0.252 0.000 2.496 35 E HA 0.284 4.598 4.350 -0.060 0.000 0.202 35 E C -0.893 175.837 176.600 0.217 0.000 1.021 35 E CA -0.437 56.075 56.400 0.186 0.000 1.015 35 E CB -0.210 29.555 29.700 0.108 0.000 1.102 35 E HN 0.585 nan 8.360 nan 0.000 0.452 36 F N 1.991 121.998 119.950 0.095 0.000 2.459 36 F HA 0.156 4.651 4.527 -0.053 0.000 0.346 36 F C -1.361 174.472 175.800 0.055 0.000 1.128 36 F CA -1.745 56.303 58.000 0.079 0.000 1.268 36 F CB 0.389 39.436 39.000 0.078 0.000 1.161 36 F HN -0.064 nan 8.300 nan 0.000 0.583 37 P HA 0.012 nan 4.420 nan 0.000 0.272 37 P C -0.899 176.489 177.300 0.146 0.000 1.223 37 P CA -0.201 62.954 63.100 0.091 0.000 0.784 37 P CB 0.483 32.201 31.700 0.031 0.000 0.923 38 E N 1.228 121.501 120.200 0.122 0.000 1.972 38 E HA 0.165 4.479 4.350 -0.060 0.000 0.292 38 E C -0.136 176.546 176.600 0.136 0.000 1.193 38 E CA 0.040 56.525 56.400 0.141 0.000 1.228 38 E CB -0.451 29.319 29.700 0.117 0.000 1.167 38 E HN 0.232 nan 8.360 nan 0.000 0.479 39 V N -1.595 118.419 119.914 0.167 0.000 3.040 39 V HA 0.479 4.563 4.120 -0.060 0.000 0.312 39 V C 0.007 176.270 176.094 0.281 0.000 1.115 39 V CA -1.412 60.999 62.300 0.185 0.000 0.998 39 V CB 1.730 33.633 31.823 0.133 0.000 1.042 39 V HN 0.281 nan 8.190 nan 0.000 0.433 40 F N 2.737 122.770 119.950 0.138 0.000 2.590 40 F HA 0.490 4.983 4.527 -0.057 0.000 0.389 40 F C 1.018 176.990 175.800 0.286 0.000 1.049 40 F CA 0.252 58.369 58.000 0.195 0.000 1.199 40 F CB 0.242 39.352 39.000 0.185 0.000 1.058 40 F HN 1.002 nan 8.300 nan 0.000 0.556 41 A N 5.104 127.942 122.820 0.029 0.000 2.371 41 A HA 0.213 4.497 4.320 -0.060 0.000 0.257 41 A C 1.184 178.632 177.584 -0.226 0.000 1.089 41 A CA -0.041 51.980 52.037 -0.026 0.000 0.794 41 A CB 0.557 19.555 19.000 -0.004 0.000 1.029 41 A HN 0.919 nan 8.150 nan 0.000 0.488 42 T N 2.286 116.812 114.554 -0.047 0.000 2.720 42 T HA -0.145 4.169 4.350 -0.060 0.000 0.268 42 T C 2.047 176.587 174.700 -0.266 0.000 1.037 42 T CA 2.147 64.165 62.100 -0.136 0.000 1.144 42 T CB -0.461 68.451 68.868 0.073 0.000 0.864 42 T HN 0.926 nan 8.240 nan 0.000 0.444 43 G N 0.433 109.076 108.800 -0.262 0.000 2.422 43 G HA2 -0.142 3.782 3.960 -0.060 0.000 0.218 43 G HA3 -0.142 3.782 3.960 -0.060 0.000 0.218 43 G C 1.216 175.897 174.900 -0.365 0.000 1.146 43 G CA 0.375 45.288 45.100 -0.311 0.000 0.769 43 G HN 0.427 nan 8.290 nan 0.000 0.547 44 F N 0.098 119.849 119.950 -0.330 0.000 2.186 44 F HA 0.151 4.645 4.527 -0.055 0.000 0.299 44 F C 2.700 178.238 175.800 -0.435 0.000 1.090 44 F CA 1.127 58.912 58.000 -0.358 0.000 1.307 44 F CB -0.393 38.406 39.000 -0.335 0.000 1.019 44 F HN 0.090 nan 8.300 nan 0.000 0.489 45 M N -0.400 118.850 119.600 -0.584 0.000 2.117 45 M HA -0.184 4.260 4.480 -0.060 0.000 0.262 45 M C 2.047 178.263 176.300 -0.140 0.000 1.065 45 M CA 1.526 56.644 55.300 -0.303 0.000 1.114 45 M CB -0.264 32.058 32.600 -0.463 0.000 1.361 45 M HN -0.001 nan 8.290 nan 0.000 0.408 46 V N 0.577 120.374 119.914 -0.196 0.000 2.287 46 V HA -0.245 3.838 4.120 -0.060 0.000 0.248 46 V C 2.602 178.606 176.094 -0.150 0.000 1.053 46 V CA 2.244 64.442 62.300 -0.170 0.000 1.027 46 V CB -1.681 30.048 31.823 -0.157 0.000 0.646 46 V HN 0.747 nan 8.190 nan 0.000 0.447 47 G N -0.690 108.053 108.800 -0.095 0.000 2.432 47 G HA2 -0.238 3.686 3.960 -0.060 0.000 0.219 47 G HA3 -0.238 3.686 3.960 -0.060 0.000 0.219 47 G C 1.557 176.468 174.900 0.019 0.000 1.135 47 G CA 1.013 46.083 45.100 -0.049 0.000 0.767 47 G HN 0.432 nan 8.290 nan 0.000 0.550 48 L N 0.267 121.539 121.223 0.081 0.000 2.093 48 L HA 0.169 4.473 4.340 -0.060 0.000 0.208 48 L C 2.862 179.727 176.870 -0.008 0.000 1.085 48 L CA 1.452 56.374 54.840 0.137 0.000 0.755 48 L CB -0.331 41.861 42.059 0.222 0.000 0.904 48 L HN 0.225 nan 8.230 nan 0.000 0.435 49 M N -1.082 118.476 119.600 -0.071 0.000 2.117 49 M HA -0.212 4.232 4.480 -0.060 0.000 0.262 49 M C 2.097 178.224 176.300 -0.289 0.000 1.065 49 M CA 1.768 56.967 55.300 -0.169 0.000 1.114 49 M CB -0.449 32.038 32.600 -0.189 0.000 1.361 49 M HN 0.253 nan 8.290 nan 0.000 0.408 50 E N -0.546 119.458 120.200 -0.326 0.000 2.058 50 E HA -0.254 4.060 4.350 -0.060 0.000 0.194 50 E C 1.760 178.268 176.600 -0.154 0.000 0.997 50 E CA 1.363 57.587 56.400 -0.293 0.000 0.801 50 E CB -0.332 29.248 29.700 -0.200 0.000 0.746 50 E HN 0.598 nan 8.360 nan 0.000 0.450 51 W N 1.762 122.852 121.300 -0.349 0.000 2.338 51 W HA -0.163 4.462 4.660 -0.059 0.000 0.304 51 W C 2.314 178.516 176.519 -0.528 0.000 1.212 51 W CA 1.737 58.837 57.345 -0.408 0.000 1.264 51 W CB -0.773 28.423 29.460 -0.440 0.000 1.142 51 W HN 0.023 nan 8.180 nan 0.000 0.512 52 A N -0.231 122.292 122.820 -0.495 0.000 1.883 52 A HA -0.250 4.034 4.320 -0.060 0.000 0.217 52 A C 2.200 179.513 177.584 -0.452 0.000 1.186 52 A CA 2.239 53.976 52.037 -0.500 0.000 0.624 52 A CB -1.449 17.378 19.000 -0.289 0.000 0.822 52 A HN 0.339 nan 8.150 nan 0.000 0.444 53 C N -1.325 117.643 119.300 -0.554 0.000 2.446 53 C HA -0.027 4.397 4.460 -0.060 0.000 0.277 53 C C 2.715 177.326 174.990 -0.632 0.000 1.275 53 C CA 0.822 59.248 59.018 -0.985 0.000 1.727 53 C CB -1.292 25.684 27.740 -1.272 0.000 2.010 53 C HN 0.452 nan 8.230 nan 0.000 0.486 54 V N 1.099 120.817 119.914 -0.326 0.000 2.287 54 V HA -0.258 3.826 4.120 -0.060 0.000 0.248 54 V C 2.635 178.654 176.094 -0.124 0.000 1.053 54 V CA 1.955 64.163 62.300 -0.153 0.000 1.027 54 V CB -0.668 31.120 31.823 -0.058 0.000 0.646 54 V HN 0.513 nan 8.190 nan 0.000 0.447 55 R N -0.073 120.347 120.500 -0.134 0.000 2.081 55 R HA -0.129 4.175 4.340 -0.060 0.000 0.235 55 R C 2.461 178.662 176.300 -0.166 0.000 1.131 55 R CA 1.455 57.497 56.100 -0.096 0.000 0.960 55 R CB -0.644 29.602 30.300 -0.089 0.000 0.856 55 R HN 0.544 nan 8.270 nan 0.000 0.436 56 A N 0.910 123.499 122.820 -0.386 0.000 1.940 56 A HA -0.184 4.100 4.320 -0.060 0.000 0.219 56 A C 2.122 179.562 177.584 -0.239 0.000 1.176 56 A CA 1.530 53.120 52.037 -0.744 0.000 0.631 56 A CB -0.369 17.782 19.000 -1.414 0.000 0.814 56 A HN 0.219 nan 8.150 nan 0.000 0.446 57 M N -1.089 118.468 119.600 -0.072 0.000 2.388 57 M HA 0.024 4.468 4.480 -0.060 0.000 0.265 57 M C 2.444 178.838 176.300 0.157 0.000 1.088 57 M CA 0.870 56.260 55.300 0.150 0.000 1.134 57 M CB -0.197 32.477 32.600 0.122 0.000 1.384 57 M HN 0.466 nan 8.290 nan 0.000 0.447 58 A N 1.192 124.036 122.820 0.039 0.000 1.940 58 A HA -0.089 4.195 4.320 -0.060 0.000 0.219 58 A C -0.372 177.183 177.584 -0.049 0.000 1.176 58 A CA 1.360 53.397 52.037 -0.001 0.000 0.631 58 A CB -1.930 17.061 19.000 -0.015 0.000 0.814 58 A HN 0.334 nan 8.150 nan 0.000 0.446 59 P HA -0.069 nan 4.420 nan 0.000 0.226 59 P C 0.239 177.309 177.300 -0.383 0.000 1.153 59 P CA 0.879 63.785 63.100 -0.324 0.000 0.777 59 P CB -0.117 31.266 31.700 -0.528 0.000 0.794 60 Y N -1.567 118.747 120.300 0.025 0.000 2.458 60 Y HA 0.228 4.741 4.550 -0.061 0.000 0.256 60 Y C 1.148 177.059 175.900 0.017 0.000 1.159 60 Y CA -0.404 57.714 58.100 0.029 0.000 1.261 60 Y CB -0.354 38.132 38.460 0.045 0.000 1.119 60 Y HN -0.157 nan 8.280 nan 0.000 0.524 61 L N 0.996 122.283 121.223 0.107 0.000 2.395 61 L HA 0.192 4.496 4.340 -0.060 0.000 0.269 61 L C 0.421 177.304 176.870 0.022 0.000 1.133 61 L CA -0.562 54.311 54.840 0.056 0.000 0.812 61 L CB 0.657 42.730 42.059 0.024 0.000 1.125 61 L HN 0.054 nan 8.230 nan 0.000 0.452 62 E N 2.198 122.406 120.200 0.013 0.000 2.345 62 E HA 0.291 4.605 4.350 -0.060 0.000 0.259 62 E C -2.227 174.354 176.600 -0.030 0.000 1.117 62 E CA -1.937 54.462 56.400 -0.001 0.000 0.913 62 E CB 0.320 30.024 29.700 0.008 0.000 1.057 62 E HN 0.278 nan 8.360 nan 0.000 0.432 63 P HA 0.065 nan 4.420 nan 0.000 0.265 63 P C 0.628 177.870 177.300 -0.096 0.000 1.193 63 P CA 0.858 63.929 63.100 -0.048 0.000 0.765 63 P CB 0.412 32.095 31.700 -0.027 0.000 0.823 64 G N 1.360 110.080 108.800 -0.132 0.000 2.217 64 G HA2 -0.213 3.711 3.960 -0.060 0.000 0.246 64 G HA3 -0.213 3.711 3.960 -0.060 0.000 0.246 64 G C -0.011 174.688 174.900 -0.335 0.000 0.990 64 G CA -0.268 44.669 45.100 -0.271 0.000 0.627 64 G HN 0.559 nan 8.290 nan 0.000 0.522 65 E N 0.112 120.199 120.200 -0.188 0.000 2.242 65 E HA 0.597 4.911 4.350 -0.060 0.000 0.275 65 E C 0.650 177.198 176.600 -0.086 0.000 1.002 65 E CA -0.074 56.248 56.400 -0.130 0.000 0.841 65 E CB 1.676 31.336 29.700 -0.066 0.000 1.109 65 E HN 0.445 nan 8.360 nan 0.000 0.394 66 G N 0.345 109.097 108.800 -0.079 0.000 3.021 66 G HA2 0.598 4.522 3.960 -0.060 0.000 0.290 66 G HA3 0.598 4.522 3.960 -0.060 0.000 0.290 66 G C -1.118 173.733 174.900 -0.082 0.000 1.291 66 G CA -0.501 44.553 45.100 -0.077 0.000 0.834 66 G HN 0.507 nan 8.290 nan 0.000 0.564 67 S N -1.451 114.188 115.700 -0.102 0.000 2.579 67 S HA 0.794 5.227 4.470 -0.060 0.000 0.272 67 S C -1.353 173.159 174.600 -0.147 0.000 1.141 67 S CA -0.730 57.409 58.200 -0.102 0.000 0.843 67 S CB 1.734 64.912 63.200 -0.036 0.000 1.122 67 S HN 0.638 nan 8.310 nan 0.000 0.468 68 L N 1.218 122.348 121.223 -0.154 0.000 2.370 68 L HA 0.735 5.039 4.340 -0.060 0.000 0.266 68 L C 0.662 177.498 176.870 -0.056 0.000 1.002 68 L CA -1.004 53.755 54.840 -0.135 0.000 0.818 68 L CB 2.166 44.086 42.059 -0.232 0.000 1.325 68 L HN 1.026 nan 8.230 nan 0.000 0.418 69 G N -0.503 108.306 108.800 0.016 0.000 2.361 69 G HA2 0.357 4.281 3.960 -0.060 0.000 0.260 69 G HA3 0.357 4.281 3.960 -0.060 0.000 0.260 69 G C 0.704 175.629 174.900 0.043 0.000 1.261 69 G CA 0.238 45.398 45.100 0.101 0.000 0.897 69 G HN 0.758 nan 8.290 nan 0.000 0.499 70 T N -1.370 113.178 114.554 -0.012 0.000 3.001 70 T HA 0.604 4.918 4.350 -0.060 0.000 0.251 70 T C 0.653 175.370 174.700 0.029 0.000 1.040 70 T CA 0.653 62.757 62.100 0.006 0.000 0.985 70 T CB 0.416 69.276 68.868 -0.013 0.000 1.011 70 T HN 1.439 nan 8.240 nan 0.000 0.509 71 A N 0.303 123.154 122.820 0.051 0.000 2.599 71 A HA 0.748 5.032 4.320 -0.060 0.000 0.294 71 A C -2.164 175.534 177.584 0.190 0.000 1.055 71 A CA -0.852 51.237 52.037 0.086 0.000 0.683 71 A CB 1.202 20.233 19.000 0.052 0.000 1.278 71 A HN 0.427 nan 8.150 nan 0.000 0.412 72 I N 0.371 121.032 120.570 0.152 0.000 2.644 72 I HA 0.675 4.809 4.170 -0.060 0.000 0.291 72 I C -1.293 174.877 176.117 0.089 0.000 1.180 72 I CA -0.120 61.275 61.300 0.158 0.000 1.040 72 I CB 1.947 40.001 38.000 0.089 0.000 1.255 72 I HN 0.983 nan 8.210 nan 0.000 0.422 73 C N 8.735 128.088 119.300 0.088 0.000 2.949 73 C HA 0.826 5.250 4.460 -0.060 0.000 0.306 73 C C -1.106 173.920 174.990 0.061 0.000 1.045 73 C CA -0.221 58.836 59.018 0.065 0.000 1.414 73 C CB -0.496 27.283 27.740 0.064 0.000 1.854 73 C HN 0.696 nan 8.230 nan 0.000 0.487 74 V N 3.250 123.192 119.914 0.047 0.000 3.007 74 V HA 0.889 4.973 4.120 -0.060 0.000 0.311 74 V C 0.067 176.194 176.094 0.054 0.000 1.120 74 V CA -0.289 62.038 62.300 0.045 0.000 0.980 74 V CB 1.543 33.377 31.823 0.018 0.000 1.033 74 V HN 0.740 nan 8.190 nan 0.000 0.429 75 T N -0.540 114.055 114.554 0.069 0.000 2.874 75 T HA 0.545 4.859 4.350 -0.060 0.000 0.281 75 T C -0.309 174.480 174.700 0.148 0.000 0.994 75 T CA -0.206 61.951 62.100 0.096 0.000 1.015 75 T CB 0.938 69.858 68.868 0.088 0.000 1.028 75 T HN 1.151 nan 8.240 nan 0.000 0.523 76 H N 0.472 119.565 119.070 0.038 0.000 2.974 76 H HA 0.324 4.843 4.556 -0.062 0.000 0.285 76 H C 0.517 175.871 175.328 0.043 0.000 1.227 76 H CA -0.549 55.524 56.048 0.042 0.000 1.569 76 H CB 0.767 30.547 29.762 0.030 0.000 1.648 76 H HN 0.914 nan 8.280 nan 0.000 0.521 77 T N 0.678 115.328 114.554 0.160 0.000 3.022 77 T HA 0.483 4.797 4.350 -0.060 0.000 0.250 77 T C 0.617 175.328 174.700 0.018 0.000 1.060 77 T CA 0.217 62.355 62.100 0.062 0.000 1.013 77 T CB 0.712 69.624 68.868 0.072 0.000 0.982 77 T HN 0.393 nan 8.240 nan 0.000 0.508 78 A N 0.528 123.363 122.820 0.025 0.000 2.539 78 A HA 0.894 5.178 4.320 -0.060 0.000 0.296 78 A C -0.633 176.941 177.584 -0.017 0.000 1.073 78 A CA -0.750 51.286 52.037 -0.000 0.000 0.700 78 A CB 1.328 20.337 19.000 0.016 0.000 1.296 78 A HN 0.641 nan 8.150 nan 0.000 0.405 79 A N 0.553 123.361 122.820 -0.020 0.000 2.303 79 A HA 0.772 5.056 4.320 -0.060 0.000 0.317 79 A C -0.066 177.556 177.584 0.062 0.000 1.149 79 A CA -0.307 51.733 52.037 0.006 0.000 0.822 79 A CB 0.466 19.460 19.000 -0.011 0.000 1.131 79 A HN 0.887 nan 8.150 nan 0.000 0.493 80 T N 4.841 119.474 114.554 0.131 0.000 2.864 80 T HA 0.548 4.862 4.350 -0.060 0.000 0.299 80 T C -2.777 171.981 174.700 0.096 0.000 1.011 80 T CA -0.843 61.320 62.100 0.105 0.000 0.975 80 T CB 1.426 70.374 68.868 0.133 0.000 0.962 80 T HN 0.574 nan 8.240 nan 0.000 0.448 81 P HA 0.374 nan 4.420 nan 0.000 0.276 81 P C -2.838 174.451 177.300 -0.019 0.000 1.252 81 P CA -2.007 61.110 63.100 0.028 0.000 0.802 81 P CB -0.334 31.372 31.700 0.010 0.000 1.035 82 P HA 0.085 nan 4.420 nan 0.000 0.265 82 P C 1.037 178.276 177.300 -0.102 0.000 1.187 82 P CA 1.348 64.395 63.100 -0.089 0.000 0.766 82 P CB -0.165 31.495 31.700 -0.067 0.000 0.820 83 G N 0.644 109.352 108.800 -0.153 0.000 2.284 83 G HA2 -0.193 3.731 3.960 -0.060 0.000 0.216 83 G HA3 -0.193 3.731 3.960 -0.060 0.000 0.216 83 G C -0.229 174.585 174.900 -0.143 0.000 1.009 83 G CA -0.455 44.563 45.100 -0.137 0.000 0.625 83 G HN 0.437 nan 8.290 nan 0.000 0.501 84 L N 1.909 123.047 121.223 -0.142 0.000 2.453 84 L HA 0.599 4.903 4.340 -0.060 0.000 0.261 84 L C 0.833 177.593 176.870 -0.183 0.000 1.179 84 L CA 0.299 55.060 54.840 -0.131 0.000 0.813 84 L CB 1.090 43.088 42.059 -0.103 0.000 1.110 84 L HN 0.093 nan 8.230 nan 0.000 0.466 85 T N 1.403 115.871 114.554 -0.144 0.000 2.733 85 T HA 0.392 4.706 4.350 -0.060 0.000 0.294 85 T C -0.265 174.372 174.700 -0.105 0.000 0.956 85 T CA -0.444 61.563 62.100 -0.155 0.000 0.987 85 T CB 0.732 69.529 68.868 -0.118 0.000 0.920 85 T HN 0.209 nan 8.240 nan 0.000 0.470 86 V N 4.863 124.703 119.914 -0.122 0.000 2.432 86 V HA 0.247 4.331 4.120 -0.060 0.000 0.271 86 V C 0.691 176.788 176.094 0.006 0.000 1.046 86 V CA -0.353 61.921 62.300 -0.043 0.000 0.945 86 V CB 0.959 32.734 31.823 -0.079 0.000 0.992 86 V HN 0.899 nan 8.190 nan 0.000 0.471 87 T N 5.277 119.860 114.554 0.047 0.000 2.743 87 T HA 0.402 4.716 4.350 -0.060 0.000 0.292 87 T C -0.105 174.643 174.700 0.080 0.000 0.972 87 T CA -0.252 61.871 62.100 0.039 0.000 0.967 87 T CB 1.209 70.097 68.868 0.034 0.000 0.926 87 T HN 0.340 nan 8.240 nan 0.000 0.459 88 V N 4.585 124.545 119.914 0.077 0.000 2.461 88 V HA 0.314 4.398 4.120 -0.060 0.000 0.275 88 V C 0.630 176.773 176.094 0.081 0.000 1.047 88 V CA -0.413 61.938 62.300 0.086 0.000 0.955 88 V CB 1.357 33.224 31.823 0.074 0.000 0.988 88 V HN 0.901 nan 8.190 nan 0.000 0.471 89 T N 4.881 119.488 114.554 0.087 0.000 2.749 89 T HA 0.658 4.972 4.350 -0.060 0.000 0.287 89 T C -0.005 174.778 174.700 0.138 0.000 0.970 89 T CA -0.254 61.908 62.100 0.103 0.000 0.980 89 T CB 1.312 70.228 68.868 0.080 0.000 0.924 89 T HN 0.869 nan 8.240 nan 0.000 0.456 90 A N 3.354 126.295 122.820 0.202 0.000 2.304 90 A HA 0.654 4.938 4.320 -0.060 0.000 0.314 90 A C -0.258 177.624 177.584 0.496 0.000 1.187 90 A CA -0.771 51.442 52.037 0.293 0.000 0.810 90 A CB 0.786 19.858 19.000 0.121 0.000 1.183 90 A HN 0.822 nan 8.150 nan 0.000 0.487 91 E N 2.777 123.253 120.200 0.460 0.000 2.158 91 E HA 0.461 4.775 4.350 -0.060 0.000 0.271 91 E C -1.267 175.540 176.600 0.345 0.000 0.911 91 E CA -0.786 55.840 56.400 0.378 0.000 0.767 91 E CB 1.190 30.997 29.700 0.179 0.000 1.120 91 E HN 0.608 nan 8.360 nan 0.000 0.405 92 L N 5.322 126.642 121.223 0.162 0.000 2.418 92 L HA 0.182 4.486 4.340 -0.060 0.000 0.274 92 L C 0.831 177.552 176.870 -0.249 0.000 1.135 92 L CA 0.659 55.255 54.840 -0.405 0.000 0.870 92 L CB 0.404 42.178 42.059 -0.474 0.000 1.154 92 L HN 0.692 nan 8.230 nan 0.000 0.462 93 R N 2.093 122.417 120.500 -0.295 0.000 2.128 93 R HA 0.213 4.517 4.340 -0.060 0.000 0.211 93 R C -0.095 176.094 176.300 -0.184 0.000 1.067 93 R CA 0.865 56.864 56.100 -0.168 0.000 1.010 93 R CB 0.140 30.374 30.300 -0.110 0.000 0.922 93 R HN 0.817 nan 8.270 nan 0.000 0.457 94 S N -1.248 114.294 115.700 -0.264 0.000 2.565 94 S HA 0.381 4.815 4.470 -0.060 0.000 0.274 94 S C -1.097 173.356 174.600 -0.245 0.000 1.144 94 S CA -1.073 57.005 58.200 -0.204 0.000 0.849 94 S CB 2.117 65.234 63.200 -0.137 0.000 1.103 94 S HN -0.147 nan 8.310 nan 0.000 0.455 95 V N 1.571 121.378 119.914 -0.179 0.000 2.443 95 V HA 0.578 4.662 4.120 -0.060 0.000 0.293 95 V C -0.815 175.221 176.094 -0.097 0.000 1.021 95 V CA -0.332 61.878 62.300 -0.150 0.000 0.848 95 V CB 1.351 33.091 31.823 -0.138 0.000 0.998 95 V HN 0.969 nan 8.190 nan 0.000 0.424 96 E N 3.749 123.902 120.200 -0.079 0.000 2.402 96 E HA 0.562 4.876 4.350 -0.060 0.000 0.244 96 E C 0.713 177.290 176.600 -0.037 0.000 0.945 96 E CA 0.169 56.537 56.400 -0.053 0.000 0.774 96 E CB 1.704 31.373 29.700 -0.051 0.000 1.296 96 E HN 0.944 nan 8.360 nan 0.000 0.414 97 G N 3.005 111.788 108.800 -0.028 0.000 2.596 97 G HA2 -0.421 3.503 3.960 -0.060 0.000 0.304 97 G HA3 -0.421 3.503 3.960 -0.060 0.000 0.304 97 G C 0.688 175.580 174.900 -0.014 0.000 1.189 97 G CA 0.321 45.412 45.100 -0.015 0.000 0.986 97 G HN 0.577 nan 8.290 nan 0.000 0.548 98 R N 0.757 121.253 120.500 -0.007 0.000 2.310 98 R HA 0.194 4.498 4.340 -0.060 0.000 0.202 98 R C 1.423 177.717 176.300 -0.010 0.000 0.933 98 R CA 0.368 56.466 56.100 -0.002 0.000 1.054 98 R CB 0.196 30.500 30.300 0.008 0.000 0.985 98 R HN 0.410 nan 8.270 nan 0.000 0.489 99 R N 1.304 121.789 120.500 -0.024 0.000 2.229 99 R HA 0.248 4.552 4.340 -0.060 0.000 0.328 99 R C -1.228 175.033 176.300 -0.066 0.000 1.009 99 R CA -0.420 55.659 56.100 -0.035 0.000 0.864 99 R CB 0.534 30.812 30.300 -0.037 0.000 1.085 99 R HN -0.095 nan 8.270 nan 0.000 0.453 100 L N 2.943 124.131 121.223 -0.058 0.000 2.333 100 L HA 0.401 4.705 4.340 -0.060 0.000 0.280 100 L C -0.597 176.136 176.870 -0.228 0.000 1.004 100 L CA -0.019 54.718 54.840 -0.172 0.000 0.820 100 L CB 2.230 44.249 42.059 -0.067 0.000 1.247 100 L HN 0.604 nan 8.230 nan 0.000 0.416 101 S N 1.810 117.273 115.700 -0.396 0.000 2.475 101 S HA 0.693 5.127 4.470 -0.060 0.000 0.298 101 S C -1.377 172.942 174.600 -0.469 0.000 1.119 101 S CA -0.550 57.486 58.200 -0.273 0.000 1.085 101 S CB 0.802 63.914 63.200 -0.148 0.000 1.028 101 S HN 0.389 nan 8.310 nan 0.000 0.489 102 W N 1.378 122.680 121.300 0.004 0.000 2.844 102 W HA 0.566 5.190 4.660 -0.060 0.000 0.340 102 W C 0.105 176.666 176.519 0.070 0.000 1.093 102 W CA -0.896 56.482 57.345 0.055 0.000 1.212 102 W CB 1.054 30.572 29.460 0.098 0.000 1.422 102 W HN 0.380 nan 8.180 nan 0.000 0.515 103 R N 2.408 123.090 120.500 0.303 0.000 2.255 103 R HA 0.616 4.920 4.340 -0.060 0.000 0.326 103 R C -0.961 175.481 176.300 0.237 0.000 0.986 103 R CA -0.466 55.762 56.100 0.214 0.000 0.847 103 R CB 0.860 31.243 30.300 0.138 0.000 1.111 103 R HN 0.498 nan 8.270 nan 0.000 0.452 104 V N 0.950 120.976 119.914 0.186 0.000 2.680 104 V HA 0.801 4.885 4.120 -0.060 0.000 0.309 104 V C -0.538 175.619 176.094 0.105 0.000 1.052 104 V CA -0.730 61.654 62.300 0.141 0.000 0.908 104 V CB 1.746 33.628 31.823 0.099 0.000 1.001 104 V HN 0.886 nan 8.190 nan 0.000 0.431 105 S N 1.837 117.595 115.700 0.096 0.000 2.579 105 S HA 0.983 5.417 4.470 -0.060 0.000 0.272 105 S C -0.604 174.057 174.600 0.101 0.000 1.141 105 S CA -0.268 57.988 58.200 0.094 0.000 0.843 105 S CB 1.770 65.028 63.200 0.097 0.000 1.122 105 S HN 2.327 nan 8.310 nan 0.000 0.468 106 A N 1.378 124.269 122.820 0.119 0.000 2.449 106 A HA 0.834 5.118 4.320 -0.060 0.000 0.302 106 A C -1.293 176.404 177.584 0.188 0.000 1.048 106 A CA -0.522 51.600 52.037 0.142 0.000 0.708 106 A CB 1.465 20.545 19.000 0.134 0.000 1.274 106 A HN 1.010 nan 8.150 nan 0.000 0.410 107 H N 1.567 120.676 119.070 0.064 0.000 2.865 107 H HA 0.324 4.844 4.556 -0.060 0.000 0.362 107 H C -1.233 174.114 175.328 0.033 0.000 1.114 107 H CA -0.179 55.899 56.048 0.051 0.000 1.208 107 H CB 2.238 32.021 29.762 0.034 0.000 1.727 107 H HN 0.780 nan 8.280 nan 0.000 0.534 108 D N 2.336 122.616 120.400 -0.199 0.000 2.388 108 D HA 0.178 4.782 4.640 -0.060 0.000 0.221 108 D C 1.409 177.667 176.300 -0.070 0.000 1.133 108 D CA 0.441 54.385 54.000 -0.093 0.000 0.831 108 D CB 0.265 41.018 40.800 -0.079 0.000 0.962 108 D HN 0.925 nan 8.370 nan 0.000 0.502 109 G N -0.952 107.867 108.800 0.032 0.000 2.268 109 G HA2 -0.334 3.590 3.960 -0.060 0.000 0.240 109 G HA3 -0.334 3.590 3.960 -0.060 0.000 0.240 109 G C 0.833 175.789 174.900 0.094 0.000 1.010 109 G CA 0.318 45.503 45.100 0.141 0.000 0.618 109 G HN 0.344 nan 8.290 nan 0.000 0.516 110 V N 0.233 120.069 119.914 -0.130 0.000 2.870 110 V HA 0.319 4.402 4.120 -0.060 0.000 0.232 110 V C 0.670 176.643 176.094 -0.202 0.000 1.161 110 V CA 1.390 63.634 62.300 -0.093 0.000 1.204 110 V CB 0.176 31.957 31.823 -0.071 0.000 1.003 110 V HN 0.322 nan 8.190 nan 0.000 0.499 111 D N 0.564 120.758 120.400 -0.344 0.000 2.269 111 D HA 0.391 4.995 4.640 -0.060 0.000 0.244 111 D C -0.510 175.509 176.300 -0.468 0.000 0.992 111 D CA -0.388 53.445 54.000 -0.278 0.000 0.894 111 D CB 2.123 42.857 40.800 -0.110 0.000 1.248 111 D HN 0.268 nan 8.370 nan 0.000 0.468 112 E N 0.839 120.974 120.200 -0.109 0.000 2.417 112 E HA 0.036 4.350 4.350 -0.060 0.000 0.261 112 E C 0.743 177.365 176.600 0.037 0.000 1.000 112 E CA 0.148 56.586 56.400 0.064 0.000 0.919 112 E CB 0.293 30.081 29.700 0.147 0.000 0.955 112 E HN 0.538 nan 8.360 nan 0.000 0.455 113 I N 1.463 122.083 120.570 0.084 0.000 4.035 113 I HA 0.537 4.671 4.170 -0.060 0.000 0.321 113 I C 0.780 177.031 176.117 0.223 0.000 1.289 113 I CA 0.019 61.417 61.300 0.163 0.000 1.236 113 I CB 0.614 38.747 38.000 0.222 0.000 1.076 113 I HN 0.451 nan 8.210 nan 0.000 0.418 114 G N 0.704 109.594 108.800 0.149 0.000 2.411 114 G HA2 0.509 4.433 3.960 -0.060 0.000 0.295 114 G HA3 0.509 4.433 3.960 -0.060 0.000 0.295 114 G C -1.365 173.590 174.900 0.092 0.000 1.542 114 G CA 0.062 45.234 45.100 0.120 0.000 0.814 114 G HN 0.442 nan 8.290 nan 0.000 0.557 115 S N -1.018 114.730 115.700 0.080 0.000 2.565 115 S HA 0.998 5.432 4.470 -0.060 0.000 0.269 115 S C 0.100 174.743 174.600 0.071 0.000 1.153 115 S CA 0.422 58.668 58.200 0.077 0.000 0.835 115 S CB 1.742 64.991 63.200 0.082 0.000 1.122 115 S HN 2.693 nan 8.310 nan 0.000 0.462 116 G N 0.695 109.542 108.800 0.079 0.000 2.566 116 G HA2 0.546 4.470 3.960 -0.060 0.000 0.138 116 G HA3 0.546 4.470 3.960 -0.060 0.000 0.138 116 G C -0.708 174.255 174.900 0.106 0.000 1.133 116 G CA 0.259 45.408 45.100 0.081 0.000 1.037 116 G HN 1.859 nan 8.290 nan 0.000 0.491 117 T N -2.516 112.108 114.554 0.118 0.000 2.906 117 T HA 0.779 5.093 4.350 -0.060 0.000 0.295 117 T C -1.088 173.748 174.700 0.226 0.000 1.075 117 T CA -0.454 61.742 62.100 0.160 0.000 1.005 117 T CB 2.359 71.297 68.868 0.118 0.000 1.136 117 T HN 1.113 nan 8.240 nan 0.000 0.498 118 H N 0.333 119.492 119.070 0.148 0.000 2.954 118 H HA 0.486 5.006 4.556 -0.061 0.000 0.361 118 H C -1.647 173.820 175.328 0.232 0.000 1.122 118 H CA -0.560 55.574 56.048 0.143 0.000 1.217 118 H CB 2.077 31.896 29.762 0.095 0.000 1.776 118 H HN 0.677 nan 8.280 nan 0.000 0.533 119 E N 3.076 123.116 120.200 -0.267 0.000 2.256 119 E HA 0.486 4.800 4.350 -0.060 0.000 0.267 119 E C -0.685 175.675 176.600 -0.400 0.000 0.892 119 E CA -0.728 55.550 56.400 -0.203 0.000 0.775 119 E CB 2.223 31.881 29.700 -0.070 0.000 1.207 119 E HN 0.453 nan 8.360 nan 0.000 0.420 120 R N 0.799 121.208 120.500 -0.152 0.000 2.795 120 R HA 0.882 5.186 4.340 -0.060 0.000 0.275 120 R C -1.279 175.008 176.300 -0.023 0.000 0.981 120 R CA -1.325 54.719 56.100 -0.093 0.000 0.917 120 R CB 2.211 32.515 30.300 0.008 0.000 1.202 120 R HN 0.493 nan 8.270 nan 0.000 0.469 121 A N 1.742 124.542 122.820 -0.035 0.000 2.330 121 A HA 0.489 4.773 4.320 -0.060 0.000 0.313 121 A C -0.357 177.205 177.584 -0.037 0.000 1.124 121 A CA -0.686 51.334 52.037 -0.028 0.000 0.774 121 A CB 1.358 20.340 19.000 -0.030 0.000 1.198 121 A HN 0.397 nan 8.150 nan 0.000 0.465 122 V N 3.625 123.531 119.914 -0.014 0.000 2.585 122 V HA 0.264 4.348 4.120 -0.060 0.000 0.296 122 V C 0.304 176.385 176.094 -0.022 0.000 1.035 122 V CA 0.569 62.860 62.300 -0.014 0.000 1.084 122 V CB 0.123 31.951 31.823 0.010 0.000 0.953 122 V HN 0.724 nan 8.190 nan 0.000 0.483 123 I N 1.212 121.754 120.570 -0.046 0.000 2.689 123 I HA 0.536 4.670 4.170 -0.060 0.000 0.299 123 I C -0.228 175.913 176.117 0.039 0.000 1.059 123 I CA -0.897 60.391 61.300 -0.020 0.000 1.055 123 I CB 1.971 39.872 38.000 -0.165 0.000 1.243 123 I HN 0.526 nan 8.210 nan 0.000 0.425 124 H N 5.601 124.691 119.070 0.033 0.000 2.864 124 H HA 0.326 4.846 4.556 -0.061 0.000 0.281 124 H C 0.490 175.870 175.328 0.087 0.000 1.093 124 H CA 0.095 56.172 56.048 0.049 0.000 1.453 124 H CB 1.471 31.265 29.762 0.053 0.000 1.462 124 H HN 0.806 nan 8.280 nan 0.000 0.480 125 L N 3.595 124.855 121.223 0.062 0.000 2.013 125 L HA -0.225 4.079 4.340 -0.060 0.000 0.212 125 L C 2.319 179.348 176.870 0.265 0.000 1.073 125 L CA 1.575 56.499 54.840 0.140 0.000 0.753 125 L CB -0.159 41.914 42.059 0.024 0.000 0.890 125 L HN 0.649 nan 8.230 nan 0.000 0.432 126 E N -0.027 120.366 120.200 0.323 0.000 2.077 126 E HA -0.230 4.084 4.350 -0.060 0.000 0.193 126 E C 2.218 178.940 176.600 0.204 0.000 0.989 126 E CA 1.147 57.706 56.400 0.265 0.000 0.800 126 E CB 0.012 29.874 29.700 0.271 0.000 0.746 126 E HN 0.446 nan 8.360 nan 0.000 0.452 127 K N 0.106 120.649 120.400 0.237 0.000 2.097 127 K HA -0.127 4.157 4.320 -0.060 0.000 0.205 127 K C 1.956 178.636 176.600 0.132 0.000 1.050 127 K CA 0.989 57.321 56.287 0.076 0.000 0.938 127 K CB -0.187 32.294 32.500 -0.031 0.000 0.718 127 K HN 0.057 nan 8.250 nan 0.000 0.442 128 F N 2.659 122.654 119.950 0.075 0.000 2.113 128 F HA -0.168 4.322 4.527 -0.062 0.000 0.297 128 F C 1.730 177.550 175.800 0.033 0.000 1.103 128 F CA 1.406 59.434 58.000 0.047 0.000 1.248 128 F CB -0.192 38.839 39.000 0.051 0.000 0.999 128 F HN -0.002 nan 8.300 nan 0.000 0.475 129 N N 0.837 119.583 118.700 0.077 0.000 2.223 129 N HA -0.151 4.553 4.740 -0.060 0.000 0.185 129 N C 1.951 177.398 175.510 -0.104 0.000 1.016 129 N CA 1.282 54.309 53.050 -0.039 0.000 0.863 129 N CB -0.720 37.816 38.487 0.082 0.000 0.983 129 N HN 0.456 nan 8.380 nan 0.000 0.429 130 A N 1.705 124.488 122.820 -0.062 0.000 1.873 130 A HA -0.116 4.168 4.320 -0.060 0.000 0.215 130 A C 2.099 179.615 177.584 -0.113 0.000 1.186 130 A CA 1.206 53.203 52.037 -0.065 0.000 0.616 130 A CB -0.177 18.803 19.000 -0.033 0.000 0.823 130 A HN 0.074 nan 8.150 nan 0.000 0.442 131 K N -0.043 120.261 120.400 -0.160 0.000 2.097 131 K HA -0.054 4.230 4.320 -0.060 0.000 0.206 131 K C 1.979 178.435 176.600 -0.240 0.000 1.049 131 K CA 1.270 57.448 56.287 -0.182 0.000 0.933 131 K CB -1.139 31.254 32.500 -0.178 0.000 0.717 131 K HN 0.353 nan 8.250 nan 0.000 0.442 132 V N 1.731 121.419 119.914 -0.378 0.000 2.261 132 V HA -0.296 3.788 4.120 -0.060 0.000 0.246 132 V C 3.016 179.011 176.094 -0.166 0.000 1.047 132 V CA 2.644 64.752 62.300 -0.320 0.000 1.015 132 V CB -0.949 30.635 31.823 -0.399 0.000 0.642 132 V HN 0.412 nan 8.190 nan 0.000 0.446 133 R N -0.204 120.217 120.500 -0.133 0.000 2.133 133 R HA -0.299 4.005 4.340 -0.060 0.000 0.247 133 R C 2.017 178.277 176.300 -0.067 0.000 1.151 133 R CA 2.327 58.380 56.100 -0.078 0.000 0.971 133 R CB -1.403 28.862 30.300 -0.059 0.000 0.866 133 R HN 0.741 nan 8.270 nan 0.000 0.447 134 Q N 0.128 119.883 119.800 -0.076 0.000 2.291 134 Q HA -0.128 4.176 4.340 -0.060 0.000 0.206 134 Q C 1.415 177.384 176.000 -0.052 0.000 0.976 134 Q CA 1.697 57.465 55.803 -0.058 0.000 0.875 134 Q CB 0.102 28.804 28.738 -0.060 0.000 0.927 134 Q HN 0.857 nan 8.270 nan 0.000 0.450 135 K N -0.983 119.380 120.400 -0.062 0.000 2.506 135 K HA 0.232 4.516 4.320 -0.060 0.000 0.204 135 K C -0.426 176.149 176.600 -0.041 0.000 1.045 135 K CA -0.174 56.085 56.287 -0.048 0.000 1.074 135 K CB 0.854 33.324 32.500 -0.049 0.000 0.842 135 K HN -0.231 nan 8.250 nan 0.000 0.514 136 T N 3.580 118.108 114.554 -0.042 0.000 2.780 136 T HA 0.289 4.603 4.350 -0.060 0.000 0.294 136 T C -1.938 172.748 174.700 -0.023 0.000 0.949 136 T CA -1.010 61.071 62.100 -0.032 0.000 1.074 136 T CB 1.120 69.968 68.868 -0.034 0.000 0.910 136 T HN 0.169 nan 8.240 nan 0.000 0.501 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 137 P CB 0.000 31.694 31.700 -0.010 0.000 0.726