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 3pd5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLLIHSDY IEYEVKDKAL KNPEPISEDM KRGRMEEVLV AFISVEKVDE DATA SEQUENCE KNPEEVSLKA IEEISKVAEQ VKAENVFVYP FAHLSSELAK PSVAMDILNR DATA SEQUENCE VYQGLKERGF NVGKAPFGYY KAFKISCKGH PLAELSRTIV PE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 R N 3.342 123.884 120.500 0.069 0.000 2.310 2 R HA 0.734 5.021 4.340 -0.089 0.000 0.324 2 R C -1.789 174.576 176.300 0.108 0.000 0.955 2 R CA -0.373 55.775 56.100 0.080 0.000 0.830 2 R CB 1.742 32.092 30.300 0.083 0.000 1.154 2 R HN 0.591 nan 8.270 nan 0.000 0.458 3 V N 5.007 124.976 119.914 0.093 0.000 2.581 3 V HA 0.480 4.546 4.120 -0.089 0.000 0.303 3 V C -0.527 175.630 176.094 0.105 0.000 1.041 3 V CA -0.989 61.373 62.300 0.103 0.000 0.907 3 V CB 2.018 33.881 31.823 0.066 0.000 0.994 3 V HN 0.483 nan 8.190 nan 0.000 0.442 4 L N 5.910 127.217 121.223 0.140 0.000 2.372 4 L HA 0.622 4.909 4.340 -0.089 0.000 0.274 4 L C -0.984 175.973 176.870 0.145 0.000 0.988 4 L CA 0.004 54.922 54.840 0.130 0.000 0.833 4 L CB 1.330 43.462 42.059 0.122 0.000 1.236 4 L HN 0.547 nan 8.230 nan 0.000 0.410 5 L N 6.197 127.469 121.223 0.081 0.000 2.296 5 L HA 0.581 4.868 4.340 -0.089 0.000 0.286 5 L C -0.753 176.151 176.870 0.057 0.000 1.023 5 L CA -0.524 54.345 54.840 0.049 0.000 0.812 5 L CB 1.563 43.628 42.059 0.009 0.000 1.223 5 L HN 0.430 nan 8.230 nan 0.000 0.421 6 I N 2.548 123.158 120.570 0.067 0.000 2.439 6 I HA 0.193 4.309 4.170 -0.089 0.000 0.285 6 I C -0.115 176.053 176.117 0.084 0.000 1.021 6 I CA -0.351 60.989 61.300 0.066 0.000 1.091 6 I CB 1.575 39.641 38.000 0.110 0.000 1.242 6 I HN 0.665 nan 8.210 nan 0.000 0.439 7 H N 5.380 124.422 119.070 -0.048 0.000 2.864 7 H HA 0.399 4.992 4.556 0.062 0.000 0.281 7 H C -0.530 174.766 175.328 -0.052 0.000 1.093 7 H CA -0.040 55.998 56.048 -0.018 0.000 1.453 7 H CB 0.736 30.529 29.762 0.052 0.000 1.462 7 H HN 0.599 nan 8.280 nan 0.000 0.480 8 S N 3.718 119.466 115.700 0.080 0.000 2.568 8 S HA 0.055 4.472 4.470 -0.089 0.000 0.302 8 S C 0.542 175.057 174.600 -0.141 0.000 1.082 8 S CA -0.990 57.144 58.200 -0.110 0.000 1.009 8 S CB 1.695 64.815 63.200 -0.133 0.000 1.069 8 S HN 0.728 nan 8.310 nan 0.000 0.500 9 D N 0.328 120.571 120.400 -0.261 0.000 2.264 9 D HA 0.053 4.640 4.640 -0.089 0.000 0.208 9 D C -0.038 176.257 176.300 -0.009 0.000 0.966 9 D CA 1.620 55.529 54.000 -0.152 0.000 0.864 9 D CB 0.008 40.708 40.800 -0.166 0.000 0.933 9 D HN 0.670 nan 8.370 nan 0.000 0.499 10 Y N -1.901 118.403 120.300 0.007 0.000 2.765 10 Y HA 0.495 4.997 4.550 -0.080 0.000 0.350 10 Y C -1.952 173.937 175.900 -0.019 0.000 1.196 10 Y CA -1.715 56.386 58.100 0.001 0.000 1.119 10 Y CB 0.602 39.064 38.460 0.003 0.000 1.368 10 Y HN -0.242 nan 8.280 nan 0.000 0.463 11 I N 1.475 122.167 120.570 0.203 0.000 2.607 11 I HA 0.690 4.806 4.170 -0.089 0.000 0.290 11 I C -1.556 174.594 176.117 0.054 0.000 1.129 11 I CA -0.570 60.752 61.300 0.036 0.000 1.042 11 I CB 2.105 39.888 38.000 -0.363 0.000 1.242 11 I HN 0.851 nan 8.210 nan 0.000 0.421 12 E N 6.257 126.560 120.200 0.172 0.000 2.331 12 E HA 0.567 4.863 4.350 -0.089 0.000 0.275 12 E C -2.089 174.687 176.600 0.294 0.000 0.895 12 E CA -0.614 55.861 56.400 0.125 0.000 0.753 12 E CB 1.960 31.689 29.700 0.049 0.000 1.216 12 E HN 0.540 nan 8.360 nan 0.000 0.434 13 Y N 0.477 120.872 120.300 0.159 0.000 2.615 13 Y HA 0.679 5.172 4.550 -0.095 0.000 0.341 13 Y C -1.294 174.700 175.900 0.156 0.000 1.089 13 Y CA -1.039 57.205 58.100 0.240 0.000 1.049 13 Y CB 1.747 40.377 38.460 0.282 0.000 1.296 13 Y HN 0.412 nan 8.280 nan 0.000 0.470 14 E N 1.842 122.247 120.200 0.341 0.000 2.287 14 E HA 0.441 4.738 4.350 -0.089 0.000 0.274 14 E C -1.759 175.005 176.600 0.273 0.000 0.896 14 E CA -0.789 55.722 56.400 0.186 0.000 0.788 14 E CB 2.582 32.343 29.700 0.100 0.000 1.244 14 E HN 0.732 nan 8.360 nan 0.000 0.408 15 V N 5.036 125.085 119.914 0.225 0.000 2.673 15 V HA 0.031 4.097 4.120 -0.089 0.000 0.303 15 V C 0.771 176.957 176.094 0.154 0.000 1.046 15 V CA 0.546 62.936 62.300 0.151 0.000 1.126 15 V CB 0.923 32.710 31.823 -0.060 0.000 0.934 15 V HN 0.644 nan 8.190 nan 0.000 0.487 16 K N 2.249 122.784 120.400 0.224 0.000 3.430 16 K HA 0.412 4.679 4.320 -0.089 0.000 0.275 16 K C -0.460 176.304 176.600 0.274 0.000 0.982 16 K CA -0.718 55.703 56.287 0.223 0.000 1.580 16 K CB 0.026 32.667 32.500 0.236 0.000 3.291 16 K HN 0.536 nan 8.250 nan 0.000 0.986 17 D N 2.229 122.818 120.400 0.314 0.000 2.358 17 D HA 0.070 4.656 4.640 -0.089 0.000 0.244 17 D C 0.052 176.540 176.300 0.314 0.000 1.163 17 D CA 0.036 54.223 54.000 0.312 0.000 0.945 17 D CB 0.512 41.499 40.800 0.311 0.000 1.152 17 D HN 0.180 nan 8.370 nan 0.000 0.451 18 K N -1.040 119.447 120.400 0.144 0.000 2.202 18 K HA 0.554 4.821 4.320 -0.089 0.000 0.264 18 K C -0.185 176.252 176.600 -0.273 0.000 1.010 18 K CA -0.689 55.500 56.287 -0.163 0.000 0.940 18 K CB 1.126 33.492 32.500 -0.223 0.000 0.983 18 K HN 0.252 nan 8.250 nan 0.000 0.475 19 A N 3.622 126.086 122.820 -0.594 0.000 2.431 19 A HA 0.293 4.559 4.320 -0.089 0.000 0.239 19 A C -0.040 177.308 177.584 -0.395 0.000 1.230 19 A CA -0.457 51.117 52.037 -0.772 0.000 0.928 19 A CB 0.083 18.292 19.000 -1.319 0.000 1.006 19 A HN 0.605 nan 8.150 nan 0.000 0.520 20 L N -1.021 120.003 121.223 -0.333 0.000 2.409 20 L HA 0.365 4.652 4.340 -0.089 0.000 0.262 20 L C 0.771 177.544 176.870 -0.162 0.000 0.992 20 L CA -0.863 53.846 54.840 -0.219 0.000 0.817 20 L CB 2.016 43.940 42.059 -0.225 0.000 1.350 20 L HN 0.072 nan 8.230 nan 0.000 0.411 21 K N 0.534 120.876 120.400 -0.096 0.000 2.074 21 K HA -0.072 4.194 4.320 -0.089 0.000 0.209 21 K C 0.019 176.575 176.600 -0.074 0.000 1.048 21 K CA 1.300 57.548 56.287 -0.065 0.000 0.926 21 K CB -0.005 32.472 32.500 -0.039 0.000 0.713 21 K HN 0.470 nan 8.250 nan 0.000 0.444 22 N N 1.189 119.841 118.700 -0.079 0.000 2.762 22 N HA 0.204 4.891 4.740 -0.089 0.000 0.252 22 N C -2.565 172.892 175.510 -0.087 0.000 1.269 22 N CA -0.834 52.175 53.050 -0.068 0.000 0.799 22 N CB 1.528 39.996 38.487 -0.033 0.000 1.173 22 N HN 0.120 nan 8.380 nan 0.000 0.516 23 P HA 0.090 nan 4.420 nan 0.000 0.277 23 P C -0.127 177.149 177.300 -0.039 0.000 1.276 23 P CA -0.304 62.649 63.100 -0.245 0.000 0.788 23 P CB 1.346 32.553 31.700 -0.822 0.000 1.114 24 E N 1.431 121.693 120.200 0.102 0.000 2.376 24 E HA 0.092 4.389 4.350 -0.089 0.000 0.266 24 E C -1.814 174.932 176.600 0.242 0.000 1.009 24 E CA -1.605 54.900 56.400 0.176 0.000 0.902 24 E CB 0.056 29.889 29.700 0.222 0.000 0.972 24 E HN 0.233 nan 8.360 nan 0.000 0.439 25 P HA 0.137 nan 4.420 nan 0.000 0.275 25 P C -0.462 176.896 177.300 0.098 0.000 1.228 25 P CA 0.064 63.243 63.100 0.131 0.000 0.786 25 P CB 0.526 32.267 31.700 0.068 0.000 0.927 26 I N -1.437 119.176 120.570 0.072 0.000 2.802 26 I HA 0.509 4.625 4.170 -0.089 0.000 0.298 26 I C -0.021 176.096 176.117 0.001 0.000 1.176 26 I CA -1.147 60.158 61.300 0.009 0.000 1.025 26 I CB 2.265 40.226 38.000 -0.065 0.000 1.243 26 I HN 0.286 nan 8.210 nan 0.000 0.424 27 S N 1.877 117.576 115.700 -0.002 0.000 2.655 27 S HA 0.254 4.671 4.470 -0.089 0.000 0.265 27 S C 0.871 175.468 174.600 -0.004 0.000 1.240 27 S CA 0.083 58.284 58.200 0.002 0.000 0.986 27 S CB 1.714 64.917 63.200 0.005 0.000 0.985 27 S HN 0.832 nan 8.310 nan 0.000 0.562 28 E N 0.815 121.015 120.200 -0.000 0.000 2.070 28 E HA -0.204 4.093 4.350 -0.089 0.000 0.197 28 E C 1.493 178.090 176.600 -0.005 0.000 1.004 28 E CA 1.958 58.356 56.400 -0.003 0.000 0.805 28 E CB -0.609 29.091 29.700 0.001 0.000 0.744 28 E HN 0.795 nan 8.360 nan 0.000 0.451 29 D N -0.525 119.876 120.400 0.001 0.000 2.133 29 D HA -0.187 4.400 4.640 -0.089 0.000 0.195 29 D C 1.766 178.074 176.300 0.014 0.000 0.997 29 D CA 1.327 55.330 54.000 0.005 0.000 0.840 29 D CB -0.142 40.666 40.800 0.012 0.000 0.947 29 D HN 0.305 nan 8.370 nan 0.000 0.452 30 M N -0.367 119.247 119.600 0.023 0.000 2.557 30 M HA -0.017 4.409 4.480 -0.089 0.000 0.259 30 M C 1.856 178.214 176.300 0.097 0.000 1.086 30 M CA 0.595 55.933 55.300 0.065 0.000 1.096 30 M CB 0.131 32.748 32.600 0.027 0.000 1.424 30 M HN -0.106 nan 8.290 nan 0.000 0.488 31 K N 0.336 120.749 120.400 0.021 0.000 2.280 31 K HA -0.030 4.236 4.320 -0.089 0.000 0.202 31 K C 0.396 177.001 176.600 0.009 0.000 1.047 31 K CA 0.843 57.139 56.287 0.015 0.000 0.942 31 K CB 0.115 32.603 32.500 -0.021 0.000 0.739 31 K HN 0.341 nan 8.250 nan 0.000 0.457 32 R N -0.756 119.667 120.500 -0.128 0.000 2.744 32 R HA 0.469 4.755 4.340 -0.089 0.000 0.279 32 R C -0.690 175.215 176.300 -0.659 0.000 0.977 32 R CA -0.662 55.194 56.100 -0.407 0.000 0.906 32 R CB 2.347 32.517 30.300 -0.216 0.000 1.197 32 R HN 0.098 nan 8.270 nan 0.000 0.463 33 G N 0.871 108.964 108.800 -1.179 0.000 2.718 33 G HA2 0.614 4.521 3.960 -0.089 0.000 0.295 33 G HA3 0.614 4.521 3.960 -0.089 0.000 0.295 33 G C -1.725 172.998 174.900 -0.295 0.000 1.421 33 G CA -0.534 44.171 45.100 -0.659 0.000 0.902 33 G HN 0.433 nan 8.290 nan 0.000 0.501 34 R N 0.965 121.460 120.500 -0.008 0.000 2.563 34 R HA 0.556 4.842 4.340 -0.089 0.000 0.262 34 R C -1.663 174.699 176.300 0.104 0.000 1.128 34 R CA -0.663 55.448 56.100 0.018 0.000 0.969 34 R CB 1.653 31.933 30.300 -0.033 0.000 1.251 34 R HN 0.559 nan 8.270 nan 0.000 0.442 35 M N 2.732 122.395 119.600 0.105 0.000 2.501 35 M HA 0.422 4.849 4.480 -0.089 0.000 0.293 35 M C -1.141 175.246 176.300 0.145 0.000 1.192 35 M CA -0.705 54.687 55.300 0.153 0.000 0.886 35 M CB 2.906 35.650 32.600 0.240 0.000 1.710 35 M HN 0.555 nan 8.290 nan 0.000 0.457 36 E N 1.075 121.362 120.200 0.145 0.000 2.299 36 E HA 0.348 4.644 4.350 -0.089 0.000 0.265 36 E C -0.977 175.703 176.600 0.134 0.000 0.911 36 E CA -0.833 55.660 56.400 0.155 0.000 0.789 36 E CB 1.356 31.139 29.700 0.139 0.000 1.246 36 E HN 0.496 nan 8.360 nan 0.000 0.427 37 E N -0.185 120.085 120.200 0.118 0.000 2.222 37 E HA -0.168 4.129 4.350 -0.089 0.000 0.189 37 E C -1.075 175.635 176.600 0.183 0.000 1.415 37 E CA 0.586 57.063 56.400 0.128 0.000 0.689 37 E CB -1.530 28.242 29.700 0.120 0.000 1.107 37 E HN 0.299 nan 8.360 nan 0.000 0.350 38 V N 0.589 120.615 119.914 0.186 0.000 2.789 38 V HA 0.583 4.649 4.120 -0.089 0.000 0.311 38 V C -0.853 175.348 176.094 0.179 0.000 1.073 38 V CA -1.227 61.176 62.300 0.172 0.000 0.921 38 V CB 2.154 34.065 31.823 0.148 0.000 1.009 38 V HN 0.281 nan 8.190 nan 0.000 0.426 39 L N 7.017 128.279 121.223 0.066 0.000 2.261 39 L HA 0.577 4.864 4.340 -0.089 0.000 0.289 39 L C -0.449 176.415 176.870 -0.010 0.000 1.059 39 L CA 0.365 55.198 54.840 -0.011 0.000 0.816 39 L CB 1.164 43.131 42.059 -0.153 0.000 1.191 39 L HN 0.563 nan 8.230 nan 0.000 0.431 40 V N 5.236 125.135 119.914 -0.026 0.000 2.432 40 V HA 0.648 4.715 4.120 -0.089 0.000 0.275 40 V C 0.528 176.505 176.094 -0.194 0.000 1.043 40 V CA -0.401 61.825 62.300 -0.123 0.000 0.925 40 V CB 0.989 32.638 31.823 -0.291 0.000 0.985 40 V HN 0.915 nan 8.190 nan 0.000 0.466 41 A N 5.574 128.282 122.820 -0.187 0.000 2.322 41 A HA 0.743 5.010 4.320 -0.089 0.000 0.327 41 A C -0.716 176.759 177.584 -0.182 0.000 1.394 41 A CA -0.360 51.600 52.037 -0.128 0.000 0.921 41 A CB -0.120 18.847 19.000 -0.055 0.000 1.153 41 A HN 0.615 nan 8.150 nan 0.000 0.523 42 F N 2.521 122.448 119.950 -0.038 0.000 2.445 42 F HA 0.480 4.952 4.527 -0.093 0.000 0.359 42 F C 0.355 176.217 175.800 0.103 0.000 1.101 42 F CA 0.089 58.055 58.000 -0.057 0.000 1.177 42 F CB 0.865 39.607 39.000 -0.430 0.000 1.110 42 F HN 0.351 nan 8.300 nan 0.000 0.522 43 I N 2.376 123.146 120.570 0.334 0.000 2.498 43 I HA 0.302 4.418 4.170 -0.089 0.000 0.290 43 I C -0.633 175.635 176.117 0.253 0.000 1.032 43 I CA -0.529 60.919 61.300 0.247 0.000 1.073 43 I CB 2.096 40.188 38.000 0.152 0.000 1.251 43 I HN 0.345 nan 8.210 nan 0.000 0.426 44 S N 4.805 120.617 115.700 0.187 0.000 2.498 44 S HA 0.408 4.825 4.470 -0.089 0.000 0.324 44 S C -0.250 174.403 174.600 0.089 0.000 1.071 44 S CA -0.585 57.686 58.200 0.119 0.000 1.113 44 S CB 1.382 64.632 63.200 0.082 0.000 0.976 44 S HN 0.283 nan 8.310 nan 0.000 0.462 45 V N 4.395 124.361 119.914 0.088 0.000 2.488 45 V HA 0.221 4.287 4.120 -0.089 0.000 0.277 45 V C 0.539 176.660 176.094 0.045 0.000 1.046 45 V CA -0.322 62.017 62.300 0.066 0.000 0.986 45 V CB 0.488 32.353 31.823 0.070 0.000 0.989 45 V HN 0.777 nan 8.190 nan 0.000 0.475 46 E N 2.871 123.091 120.200 0.034 0.000 2.280 46 E HA 0.277 4.573 4.350 -0.089 0.000 0.264 46 E C 0.471 177.081 176.600 0.017 0.000 1.064 46 E CA -0.808 55.606 56.400 0.023 0.000 0.900 46 E CB 1.187 30.900 29.700 0.022 0.000 1.123 46 E HN 0.443 nan 8.360 nan 0.000 0.418 47 K N 0.786 121.193 120.400 0.012 0.000 2.063 47 K HA -0.162 4.105 4.320 -0.089 0.000 0.208 47 K C 1.757 178.362 176.600 0.007 0.000 1.048 47 K CA 1.605 57.897 56.287 0.008 0.000 0.928 47 K CB -0.527 31.977 32.500 0.006 0.000 0.713 47 K HN 0.468 nan 8.250 nan 0.000 0.442 48 V N -1.351 118.569 119.914 0.009 0.000 2.913 48 V HA -0.127 3.939 4.120 -0.089 0.000 0.260 48 V C 1.008 177.106 176.094 0.007 0.000 1.098 48 V CA 1.920 64.225 62.300 0.008 0.000 1.121 48 V CB -0.514 31.315 31.823 0.009 0.000 0.714 48 V HN 0.132 nan 8.190 nan 0.000 0.487 49 D N 0.724 121.129 120.400 0.009 0.000 2.312 49 D HA -0.086 4.500 4.640 -0.089 0.000 0.211 49 D C 2.038 178.339 176.300 0.002 0.000 0.964 49 D CA 1.083 55.087 54.000 0.008 0.000 0.877 49 D CB -0.043 40.764 40.800 0.012 0.000 0.924 49 D HN 0.637 nan 8.370 nan 0.000 0.515 50 E N 0.709 120.909 120.200 0.001 0.000 2.265 50 E HA -0.133 4.164 4.350 -0.089 0.000 0.196 50 E C 1.712 178.309 176.600 -0.004 0.000 0.996 50 E CA 0.650 57.048 56.400 -0.004 0.000 0.832 50 E CB 0.137 29.834 29.700 -0.004 0.000 0.756 50 E HN 0.281 nan 8.360 nan 0.000 0.491 51 K N 0.078 120.477 120.400 -0.002 0.000 2.155 51 K HA -0.031 4.235 4.320 -0.089 0.000 0.203 51 K C 0.885 177.484 176.600 -0.002 0.000 1.052 51 K CA 0.571 56.857 56.287 -0.002 0.000 0.948 51 K CB 0.193 32.693 32.500 0.000 0.000 0.728 51 K HN -0.073 nan 8.250 nan 0.000 0.448 52 N N -0.375 118.324 118.700 -0.002 0.000 2.751 52 N HA 0.139 4.826 4.740 -0.089 0.000 0.234 52 N C -2.645 172.863 175.510 -0.003 0.000 1.403 52 N CA -1.274 51.775 53.050 -0.002 0.000 0.747 52 N CB 1.245 39.732 38.487 0.000 0.000 1.326 52 N HN -0.245 nan 8.380 nan 0.000 0.532 53 P HA -0.126 nan 4.420 nan 0.000 0.216 53 P C 1.256 178.553 177.300 -0.006 0.000 1.153 53 P CA 1.058 64.153 63.100 -0.009 0.000 0.858 53 P CB 0.628 32.318 31.700 -0.016 0.000 0.789 54 E N -0.317 119.880 120.200 -0.005 0.000 2.017 54 E HA -0.230 4.067 4.350 -0.089 0.000 0.193 54 E C 2.060 178.661 176.600 0.001 0.000 0.997 54 E CA 1.248 57.646 56.400 -0.003 0.000 0.804 54 E CB -0.641 29.057 29.700 -0.003 0.000 0.757 54 E HN 0.381 nan 8.360 nan 0.000 0.448 55 E N 0.404 120.605 120.200 0.001 0.000 2.058 55 E HA -0.166 4.131 4.350 -0.089 0.000 0.194 55 E C 2.200 178.803 176.600 0.005 0.000 0.997 55 E CA 1.493 57.895 56.400 0.003 0.000 0.801 55 E CB 0.088 29.790 29.700 0.003 0.000 0.746 55 E HN 0.007 nan 8.360 nan 0.000 0.450 56 V N 0.711 120.628 119.914 0.005 0.000 2.255 56 V HA -0.281 3.785 4.120 -0.089 0.000 0.247 56 V C 2.486 178.586 176.094 0.009 0.000 1.051 56 V CA 2.040 64.345 62.300 0.008 0.000 1.018 56 V CB -0.604 31.224 31.823 0.008 0.000 0.641 56 V HN 0.281 nan 8.190 nan 0.000 0.445 57 S N -0.070 115.634 115.700 0.006 0.000 2.353 57 S HA -0.168 4.249 4.470 -0.089 0.000 0.222 57 S C 1.924 176.529 174.600 0.009 0.000 1.035 57 S CA 1.710 59.914 58.200 0.007 0.000 1.025 57 S CB -0.450 62.752 63.200 0.004 0.000 0.902 57 S HN 0.434 nan 8.310 nan 0.000 0.440 58 L N 1.128 122.356 121.223 0.008 0.000 1.990 58 L HA -0.226 4.060 4.340 -0.089 0.000 0.213 58 L C 2.506 179.382 176.870 0.011 0.000 1.072 58 L CA 1.532 56.377 54.840 0.010 0.000 0.755 58 L CB -0.505 41.558 42.059 0.008 0.000 0.889 58 L HN 0.286 nan 8.230 nan 0.000 0.432 59 K N -0.248 120.159 120.400 0.010 0.000 2.026 59 K HA -0.153 4.114 4.320 -0.089 0.000 0.208 59 K C 2.220 178.826 176.600 0.011 0.000 1.048 59 K CA 1.386 57.679 56.287 0.011 0.000 0.929 59 K CB -0.333 32.173 32.500 0.011 0.000 0.713 59 K HN 0.301 nan 8.250 nan 0.000 0.439 60 A N 1.725 124.551 122.820 0.011 0.000 1.908 60 A HA -0.175 4.091 4.320 -0.089 0.000 0.218 60 A C 2.094 179.679 177.584 0.001 0.000 1.181 60 A CA 1.310 53.352 52.037 0.009 0.000 0.627 60 A CB -0.547 18.461 19.000 0.013 0.000 0.818 60 A HN 0.116 nan 8.150 nan 0.000 0.445 61 I N -0.250 120.324 120.570 0.006 0.000 2.127 61 I HA -0.232 3.885 4.170 -0.089 0.000 0.241 61 I C 2.497 178.624 176.117 0.016 0.000 1.075 61 I CA 2.127 63.432 61.300 0.008 0.000 1.334 61 I CB -1.415 36.597 38.000 0.020 0.000 1.040 61 I HN 0.393 nan 8.210 nan 0.000 0.405 62 E N 1.110 121.322 120.200 0.020 0.000 2.085 62 E HA -0.221 4.076 4.350 -0.089 0.000 0.194 62 E C 2.100 178.711 176.600 0.018 0.000 0.994 62 E CA 1.394 57.810 56.400 0.026 0.000 0.801 62 E CB -0.019 29.694 29.700 0.021 0.000 0.743 62 E HN 0.289 nan 8.360 nan 0.000 0.453 63 E N 0.026 120.230 120.200 0.006 0.000 2.047 63 E HA -0.127 4.170 4.350 -0.089 0.000 0.191 63 E C 2.144 178.732 176.600 -0.021 0.000 0.987 63 E CA 0.748 57.148 56.400 -0.001 0.000 0.799 63 E CB -0.250 29.451 29.700 0.002 0.000 0.752 63 E HN 0.339 nan 8.360 nan 0.000 0.449 64 I N 1.142 121.687 120.570 -0.043 0.000 2.163 64 I HA -0.221 3.896 4.170 -0.089 0.000 0.243 64 I C 2.271 178.301 176.117 -0.146 0.000 1.085 64 I CA 1.053 62.292 61.300 -0.102 0.000 1.347 64 I CB -1.444 36.476 38.000 -0.134 0.000 1.044 64 I HN -0.038 nan 8.210 nan 0.000 0.408 65 S N 0.650 116.299 115.700 -0.085 0.000 2.359 65 S HA -0.232 4.185 4.470 -0.089 0.000 0.224 65 S C 2.036 176.682 174.600 0.076 0.000 1.035 65 S CA 1.510 59.728 58.200 0.029 0.000 1.018 65 S CB -0.296 63.032 63.200 0.214 0.000 0.876 65 S HN 0.389 nan 8.310 nan 0.000 0.448 66 K N 0.882 121.307 120.400 0.043 0.000 2.044 66 K HA -0.125 4.142 4.320 -0.089 0.000 0.210 66 K C 1.984 178.594 176.600 0.016 0.000 1.049 66 K CA 1.555 57.864 56.287 0.037 0.000 0.927 66 K CB -0.299 32.214 32.500 0.022 0.000 0.713 66 K HN 0.191 nan 8.250 nan 0.000 0.443 67 V N 1.035 120.939 119.914 -0.016 0.000 2.358 67 V HA -0.225 3.841 4.120 -0.089 0.000 0.246 67 V C 2.403 178.454 176.094 -0.071 0.000 1.047 67 V CA 1.903 64.181 62.300 -0.036 0.000 1.035 67 V CB -0.676 31.120 31.823 -0.045 0.000 0.658 67 V HN 0.475 nan 8.190 nan 0.000 0.452 68 A N -0.412 122.340 122.820 -0.114 0.000 1.940 68 A HA -0.281 3.985 4.320 -0.089 0.000 0.219 68 A C 2.197 179.787 177.584 0.011 0.000 1.176 68 A CA 2.170 54.115 52.037 -0.154 0.000 0.631 68 A CB -0.469 18.275 19.000 -0.427 0.000 0.814 68 A HN 0.589 nan 8.150 nan 0.000 0.446 69 E N -0.703 119.553 120.200 0.094 0.000 2.107 69 E HA -0.153 4.143 4.350 -0.089 0.000 0.191 69 E C 2.293 178.916 176.600 0.038 0.000 0.982 69 E CA 1.059 57.523 56.400 0.107 0.000 0.809 69 E CB -0.103 29.667 29.700 0.116 0.000 0.756 69 E HN 0.725 nan 8.360 nan 0.000 0.459 70 Q N -0.316 119.493 119.800 0.014 0.000 2.096 70 Q HA -0.146 4.140 4.340 -0.089 0.000 0.204 70 Q C 2.178 178.168 176.000 -0.017 0.000 0.982 70 Q CA 1.833 57.637 55.803 0.002 0.000 0.850 70 Q CB 0.025 28.765 28.738 0.004 0.000 0.901 70 Q HN 0.347 nan 8.270 nan 0.000 0.422 71 V N -2.840 117.046 119.914 -0.046 0.000 3.623 71 V HA 0.153 4.219 4.120 -0.089 0.000 0.271 71 V C -0.218 175.855 176.094 -0.036 0.000 1.248 71 V CA -0.015 62.242 62.300 -0.072 0.000 1.156 71 V CB -0.222 31.507 31.823 -0.158 0.000 0.870 71 V HN 0.210 nan 8.190 nan 0.000 0.453 72 K N -0.017 120.377 120.400 -0.010 0.000 3.162 72 K HA -0.120 4.146 4.320 -0.089 0.000 0.268 72 K C 0.091 176.731 176.600 0.066 0.000 1.062 72 K CA 1.100 57.412 56.287 0.040 0.000 0.769 72 K CB -2.276 30.254 32.500 0.049 0.000 1.274 72 K HN 1.084 nan 8.250 nan 0.000 0.478 73 A N 0.438 123.268 122.820 0.017 0.000 2.274 73 A HA 0.448 4.715 4.320 -0.089 0.000 0.309 73 A C 0.882 178.564 177.584 0.164 0.000 1.226 73 A CA -0.555 51.507 52.037 0.041 0.000 0.853 73 A CB 0.474 19.382 19.000 -0.153 0.000 1.146 73 A HN 0.340 nan 8.150 nan 0.000 0.518 74 E N 1.389 121.698 120.200 0.181 0.000 2.364 74 E HA 0.007 4.303 4.350 -0.089 0.000 0.196 74 E C -0.340 176.419 176.600 0.266 0.000 0.990 74 E CA 0.102 56.644 56.400 0.238 0.000 0.886 74 E CB 0.242 30.024 29.700 0.137 0.000 0.866 74 E HN 0.697 nan 8.360 nan 0.000 0.493 75 N N 1.129 119.934 118.700 0.175 0.000 2.399 75 N HA 0.287 4.974 4.740 -0.089 0.000 0.295 75 N C -0.842 174.710 175.510 0.071 0.000 1.048 75 N CA -0.216 52.920 53.050 0.145 0.000 0.886 75 N CB 2.637 41.214 38.487 0.150 0.000 1.185 75 N HN -0.201 nan 8.380 nan 0.000 0.487 76 V N 1.882 121.817 119.914 0.034 0.000 2.709 76 V HA 0.479 4.545 4.120 -0.089 0.000 0.308 76 V C -1.063 175.078 176.094 0.078 0.000 1.062 76 V CA -0.862 61.412 62.300 -0.044 0.000 0.901 76 V CB 1.937 33.597 31.823 -0.271 0.000 1.003 76 V HN 0.566 nan 8.190 nan 0.000 0.425 77 F N 3.719 123.634 119.950 -0.058 0.000 2.477 77 F HA 0.677 5.149 4.527 -0.092 0.000 0.335 77 F C -0.279 175.484 175.800 -0.062 0.000 1.130 77 F CA -0.601 57.388 58.000 -0.019 0.000 0.948 77 F CB 1.729 40.727 39.000 -0.004 0.000 1.154 77 F HN 0.276 nan 8.300 nan 0.000 0.439 78 V N 7.019 126.772 119.914 -0.268 0.000 2.385 78 V HA 0.081 4.148 4.120 -0.089 0.000 0.269 78 V C -0.997 175.014 176.094 -0.139 0.000 1.043 78 V CA -0.410 61.808 62.300 -0.135 0.000 0.906 78 V CB 0.585 32.361 31.823 -0.080 0.000 0.995 78 V HN 0.598 nan 8.190 nan 0.000 0.467 79 Y N 7.876 128.102 120.300 -0.123 0.000 2.464 79 Y HA 0.473 4.968 4.550 -0.092 0.000 0.326 79 Y C -2.387 173.537 175.900 0.041 0.000 0.969 79 Y CA -3.115 54.934 58.100 -0.084 0.000 1.270 79 Y CB 1.853 40.082 38.460 -0.385 0.000 1.103 79 Y HN 0.528 nan 8.280 nan 0.000 0.491 80 P HA -0.022 nan 4.420 nan 0.000 0.260 80 P C -1.241 176.338 177.300 0.466 0.000 1.185 80 P CA 0.843 64.079 63.100 0.226 0.000 0.763 80 P CB 0.038 31.800 31.700 0.104 0.000 0.776 81 F N 3.274 123.353 119.950 0.216 0.000 2.585 81 F HA 0.526 5.005 4.527 -0.079 0.000 0.319 81 F C 0.258 176.078 175.800 0.034 0.000 1.165 81 F CA -0.954 57.178 58.000 0.220 0.000 0.949 81 F CB 1.440 40.655 39.000 0.358 0.000 1.218 81 F HN 0.300 nan 8.300 nan 0.000 0.453 82 A N 3.413 125.918 122.820 -0.525 0.000 2.345 82 A HA 0.155 4.421 4.320 -0.089 0.000 0.225 82 A C 0.238 177.342 177.584 -0.800 0.000 1.243 82 A CA 0.284 51.971 52.037 -0.584 0.000 0.875 82 A CB -0.885 17.765 19.000 -0.584 0.000 0.929 82 A HN 0.851 nan 8.150 nan 0.000 0.502 83 H N -0.752 117.976 119.070 -0.569 0.000 2.503 83 H HA 0.401 4.903 4.556 -0.091 0.000 0.296 83 H C 0.621 175.902 175.328 -0.079 0.000 1.097 83 H CA 0.002 55.843 56.048 -0.346 0.000 1.055 83 H CB 0.193 29.679 29.762 -0.461 0.000 1.580 83 H HN 0.323 nan 8.280 nan 0.000 0.546 84 L N -0.655 120.609 121.223 0.069 0.000 2.766 84 L HA 0.285 4.572 4.340 -0.089 0.000 0.242 84 L C 0.374 177.287 176.870 0.073 0.000 1.136 84 L CA -0.104 54.816 54.840 0.134 0.000 0.933 84 L CB 0.729 42.911 42.059 0.205 0.000 1.241 84 L HN 0.098 nan 8.230 nan 0.000 0.522 85 S N -1.878 113.841 115.700 0.032 0.000 2.565 85 S HA 0.397 4.813 4.470 -0.089 0.000 0.269 85 S C 0.101 174.701 174.600 0.000 0.000 1.153 85 S CA -0.336 57.876 58.200 0.021 0.000 0.835 85 S CB 1.960 65.174 63.200 0.023 0.000 1.122 85 S HN -0.067 nan 8.310 nan 0.000 0.462 86 S N 1.185 116.889 115.700 0.006 0.000 2.540 86 S HA 0.275 4.691 4.470 -0.089 0.000 0.222 86 S C -0.414 174.185 174.600 -0.002 0.000 1.008 86 S CA -0.068 58.133 58.200 0.001 0.000 0.939 86 S CB 0.150 63.356 63.200 0.009 0.000 0.865 86 S HN 0.648 nan 8.310 nan 0.000 0.499 87 E N 1.983 122.184 120.200 0.002 0.000 2.731 87 E HA 0.345 4.641 4.350 -0.089 0.000 0.220 87 E C -0.894 175.707 176.600 0.002 0.000 1.087 87 E CA -0.013 56.389 56.400 0.002 0.000 1.020 87 E CB 0.196 29.900 29.700 0.007 0.000 1.339 87 E HN 0.339 nan 8.360 nan 0.000 0.444 88 L N 1.360 122.579 121.223 -0.007 0.000 2.380 88 L HA 0.457 4.744 4.340 -0.089 0.000 0.273 88 L C 0.744 177.618 176.870 0.007 0.000 1.138 88 L CA -0.830 54.007 54.840 -0.005 0.000 0.832 88 L CB 0.875 42.917 42.059 -0.028 0.000 1.124 88 L HN 0.345 nan 8.230 nan 0.000 0.454 89 A N 3.800 126.631 122.820 0.020 0.000 2.386 89 A HA 0.273 4.539 4.320 -0.089 0.000 0.248 89 A C 0.003 177.606 177.584 0.032 0.000 1.082 89 A CA -0.573 51.478 52.037 0.022 0.000 0.789 89 A CB 0.252 19.266 19.000 0.024 0.000 1.025 89 A HN 0.794 nan 8.150 nan 0.000 0.490 90 K N 2.044 122.457 120.400 0.022 0.000 2.414 90 K HA 0.164 4.431 4.320 -0.089 0.000 0.272 90 K C -2.273 174.361 176.600 0.058 0.000 0.993 90 K CA -0.706 55.598 56.287 0.028 0.000 0.964 90 K CB -0.020 32.486 32.500 0.010 0.000 0.925 90 K HN 0.273 nan 8.250 nan 0.000 0.487 91 P HA -0.358 nan 4.420 nan 0.000 0.218 91 P C 1.419 178.725 177.300 0.010 0.000 1.165 91 P CA 2.431 65.664 63.100 0.222 0.000 0.922 91 P CB -0.076 31.756 31.700 0.220 0.000 0.794 92 S N -1.403 114.276 115.700 -0.034 0.000 2.387 92 S HA -0.159 4.257 4.470 -0.089 0.000 0.230 92 S C 1.957 176.475 174.600 -0.136 0.000 1.035 92 S CA 1.873 60.007 58.200 -0.110 0.000 1.014 92 S CB -1.747 61.415 63.200 -0.064 0.000 0.836 92 S HN -0.021 nan 8.310 nan 0.000 0.466 93 V N 2.246 122.111 119.914 -0.082 0.000 2.407 93 V HA 0.023 4.089 4.120 -0.089 0.000 0.245 93 V C 3.121 179.158 176.094 -0.094 0.000 1.041 93 V CA 1.366 63.623 62.300 -0.072 0.000 1.040 93 V CB -1.461 30.343 31.823 -0.032 0.000 0.671 93 V HN 0.659 nan 8.190 nan 0.000 0.455 94 A N -0.480 122.293 122.820 -0.079 0.000 1.877 94 A HA -0.239 4.027 4.320 -0.089 0.000 0.216 94 A C 2.282 179.704 177.584 -0.271 0.000 1.186 94 A CA 2.256 54.260 52.037 -0.056 0.000 0.620 94 A CB -0.510 18.586 19.000 0.160 0.000 0.822 94 A HN 0.466 nan 8.150 nan 0.000 0.443 95 M N -0.527 118.671 119.600 -0.670 0.000 2.117 95 M HA -0.203 4.224 4.480 -0.089 0.000 0.262 95 M C 1.901 177.961 176.300 -0.399 0.000 1.065 95 M CA 2.428 57.199 55.300 -0.882 0.000 1.114 95 M CB -0.261 31.671 32.600 -1.114 0.000 1.361 95 M HN 0.560 nan 8.290 nan 0.000 0.408 96 D N 0.211 120.448 120.400 -0.273 0.000 2.097 96 D HA -0.171 4.415 4.640 -0.089 0.000 0.195 96 D C 1.682 177.916 176.300 -0.110 0.000 0.989 96 D CA 1.668 55.572 54.000 -0.160 0.000 0.827 96 D CB -0.217 40.514 40.800 -0.116 0.000 0.966 96 D HN 0.476 nan 8.370 nan 0.000 0.456 97 I N -0.001 120.512 120.570 -0.095 0.000 2.315 97 I HA -0.200 3.916 4.170 -0.089 0.000 0.248 97 I C 2.364 178.458 176.117 -0.039 0.000 1.117 97 I CA 0.512 61.782 61.300 -0.049 0.000 1.404 97 I CB -0.188 37.795 38.000 -0.028 0.000 1.071 97 I HN 0.152 nan 8.210 nan 0.000 0.419 98 L N 0.339 121.522 121.223 -0.066 0.000 2.056 98 L HA -0.228 4.059 4.340 -0.089 0.000 0.207 98 L C 2.455 179.303 176.870 -0.036 0.000 1.078 98 L CA 1.284 56.100 54.840 -0.040 0.000 0.749 98 L CB -0.722 41.305 42.059 -0.053 0.000 0.901 98 L HN 0.380 nan 8.230 nan 0.000 0.433 99 N N 0.593 119.243 118.700 -0.083 0.000 2.188 99 N HA -0.170 4.517 4.740 -0.089 0.000 0.184 99 N C 1.967 177.508 175.510 0.051 0.000 1.018 99 N CA 1.195 54.215 53.050 -0.050 0.000 0.858 99 N CB 0.116 38.540 38.487 -0.104 0.000 0.989 99 N HN 0.312 nan 8.380 nan 0.000 0.426 100 R N 0.109 120.617 120.500 0.014 0.000 2.096 100 R HA -0.031 4.256 4.340 -0.089 0.000 0.235 100 R C 2.277 178.601 176.300 0.040 0.000 1.127 100 R CA 0.871 56.985 56.100 0.024 0.000 0.968 100 R CB -0.220 30.080 30.300 0.000 0.000 0.861 100 R HN 0.060 nan 8.270 nan 0.000 0.440 101 V N 0.183 120.122 119.914 0.041 0.000 2.358 101 V HA -0.262 3.804 4.120 -0.089 0.000 0.246 101 V C 1.949 178.078 176.094 0.058 0.000 1.047 101 V CA 1.653 63.975 62.300 0.037 0.000 1.035 101 V CB -0.601 31.239 31.823 0.028 0.000 0.658 101 V HN 0.299 nan 8.190 nan 0.000 0.452 102 Y N 0.954 121.220 120.300 -0.058 0.000 2.181 102 Y HA -0.248 4.247 4.550 -0.091 0.000 0.288 102 Y C 2.706 178.585 175.900 -0.036 0.000 1.146 102 Y CA 1.852 59.911 58.100 -0.068 0.000 1.164 102 Y CB -0.122 38.280 38.460 -0.096 0.000 0.982 102 Y HN 0.189 nan 8.280 nan 0.000 0.515 103 Q N -0.054 119.802 119.800 0.094 0.000 2.079 103 Q HA -0.088 4.198 4.340 -0.089 0.000 0.200 103 Q C 2.548 178.519 176.000 -0.049 0.000 0.974 103 Q CA 1.414 57.216 55.803 -0.001 0.000 0.840 103 Q CB -1.104 27.675 28.738 0.069 0.000 0.898 103 Q HN 0.653 nan 8.270 nan 0.000 0.430 104 G N 0.582 109.375 108.800 -0.013 0.000 2.422 104 G HA2 -0.158 3.749 3.960 -0.089 0.000 0.218 104 G HA3 -0.158 3.749 3.960 -0.089 0.000 0.218 104 G C 1.534 176.441 174.900 0.013 0.000 1.140 104 G CA 0.297 45.396 45.100 -0.001 0.000 0.775 104 G HN 0.241 nan 8.290 nan 0.000 0.545 105 L N -0.310 120.907 121.223 -0.010 0.000 2.109 105 L HA 0.057 4.344 4.340 -0.089 0.000 0.207 105 L C 2.734 179.653 176.870 0.082 0.000 1.086 105 L CA 1.073 55.955 54.840 0.069 0.000 0.760 105 L CB -0.180 41.846 42.059 -0.055 0.000 0.910 105 L HN 0.148 nan 8.230 nan 0.000 0.437 106 K N 0.846 121.177 120.400 -0.115 0.000 2.057 106 K HA -0.232 4.035 4.320 -0.089 0.000 0.206 106 K C 1.944 178.504 176.600 -0.066 0.000 1.050 106 K CA 1.506 57.709 56.287 -0.139 0.000 0.935 106 K CB -0.138 32.195 32.500 -0.279 0.000 0.715 106 K HN 0.033 nan 8.250 nan 0.000 0.439 107 E N 0.594 120.763 120.200 -0.051 0.000 2.097 107 E HA -0.159 4.137 4.350 -0.089 0.000 0.196 107 E C 1.557 178.128 176.600 -0.047 0.000 1.000 107 E CA 1.372 57.748 56.400 -0.039 0.000 0.804 107 E CB -0.090 29.596 29.700 -0.022 0.000 0.740 107 E HN 0.148 nan 8.360 nan 0.000 0.454 108 R N -0.992 119.494 120.500 -0.023 0.000 2.328 108 R HA 0.065 4.351 4.340 -0.089 0.000 0.207 108 R C 1.490 177.624 176.300 -0.277 0.000 1.056 108 R CA 0.913 56.959 56.100 -0.090 0.000 1.016 108 R CB -0.355 29.967 30.300 0.038 0.000 0.872 108 R HN 0.407 nan 8.270 nan 0.000 0.471 109 G N -0.312 108.361 108.800 -0.212 0.000 2.184 109 G HA2 -0.238 3.669 3.960 -0.089 0.000 0.206 109 G HA3 -0.238 3.669 3.960 -0.089 0.000 0.206 109 G C 0.012 174.760 174.900 -0.254 0.000 0.995 109 G CA -0.449 44.500 45.100 -0.251 0.000 0.651 109 G HN 0.188 nan 8.290 nan 0.000 0.511 110 F N 1.603 121.515 119.950 -0.062 0.000 2.459 110 F HA 0.324 4.793 4.527 -0.096 0.000 0.346 110 F C 1.086 176.847 175.800 -0.065 0.000 1.128 110 F CA -0.278 57.689 58.000 -0.056 0.000 1.268 110 F CB 0.565 39.528 39.000 -0.062 0.000 1.161 110 F HN 0.136 nan 8.300 nan 0.000 0.583 111 N N 1.851 120.659 118.700 0.180 0.000 2.401 111 N HA 0.325 5.012 4.740 -0.089 0.000 0.255 111 N C -1.594 173.967 175.510 0.085 0.000 1.110 111 N CA -0.236 52.872 53.050 0.096 0.000 0.949 111 N CB 0.525 39.073 38.487 0.101 0.000 1.110 111 N HN 0.301 nan 8.380 nan 0.000 0.490 112 V N 2.319 122.231 119.914 -0.002 0.000 2.495 112 V HA 0.650 4.716 4.120 -0.089 0.000 0.298 112 V C 0.851 176.959 176.094 0.023 0.000 1.031 112 V CA -0.767 61.493 62.300 -0.068 0.000 0.871 112 V CB 1.439 33.069 31.823 -0.322 0.000 0.988 112 V HN 0.744 nan 8.190 nan 0.000 0.432 113 G N 3.322 112.144 108.800 0.037 0.000 2.685 113 G HA2 0.880 4.786 3.960 -0.089 0.000 0.298 113 G HA3 0.880 4.786 3.960 -0.089 0.000 0.298 113 G C -1.100 173.477 174.900 -0.538 0.000 1.277 113 G CA -0.792 44.282 45.100 -0.043 0.000 0.986 113 G HN 0.851 nan 8.290 nan 0.000 0.487 114 K N -1.689 118.243 120.400 -0.780 0.000 2.555 114 K HA 0.761 5.028 4.320 -0.089 0.000 0.279 114 K C -1.162 174.985 176.600 -0.756 0.000 0.986 114 K CA -0.958 54.755 56.287 -0.957 0.000 0.880 114 K CB 1.886 34.022 32.500 -0.606 0.000 1.474 114 K HN 0.844 nan 8.250 nan 0.000 0.433 115 A N 1.613 124.028 122.820 -0.675 0.000 2.325 115 A HA 0.632 4.898 4.320 -0.089 0.000 0.333 115 A C -2.482 174.819 177.584 -0.471 0.000 1.155 115 A CA -1.937 49.655 52.037 -0.741 0.000 0.814 115 A CB 0.429 18.786 19.000 -1.072 0.000 1.206 115 A HN 0.619 nan 8.150 nan 0.000 0.482 116 P HA 0.024 nan 4.420 nan 0.000 0.265 116 P C -0.738 176.596 177.300 0.056 0.000 1.193 116 P CA 0.380 63.418 63.100 -0.104 0.000 0.765 116 P CB 0.205 31.808 31.700 -0.161 0.000 0.823 117 F N 2.620 122.567 119.950 -0.006 0.000 2.427 117 F HA 0.430 4.903 4.527 -0.091 0.000 0.352 117 F C 1.416 177.218 175.800 0.004 0.000 1.100 117 F CA 1.437 59.426 58.000 -0.018 0.000 1.191 117 F CB 0.371 39.331 39.000 -0.066 0.000 1.128 117 F HN 0.694 nan 8.300 nan 0.000 0.533 118 G N 3.528 111.972 108.800 -0.595 0.000 2.157 118 G HA2 -0.278 3.628 3.960 -0.089 0.000 0.239 118 G HA3 -0.278 3.628 3.960 -0.089 0.000 0.239 118 G C -0.767 173.767 174.900 -0.610 0.000 0.982 118 G CA -0.072 44.673 45.100 -0.593 0.000 0.650 118 G HN 0.659 nan 8.290 nan 0.000 0.527 119 Y N -0.888 119.248 120.300 -0.273 0.000 2.524 119 Y HA 0.704 5.201 4.550 -0.089 0.000 0.344 119 Y C 0.239 176.051 175.900 -0.147 0.000 1.012 119 Y CA -1.675 56.309 58.100 -0.194 0.000 1.068 119 Y CB 1.007 39.439 38.460 -0.046 0.000 1.249 119 Y HN 0.098 nan 8.280 nan 0.000 0.468 120 Y N 1.492 121.920 120.300 0.213 0.000 2.319 120 Y HA 0.409 4.904 4.550 -0.090 0.000 0.328 120 Y C -0.110 175.944 175.900 0.258 0.000 1.133 120 Y CA -0.676 57.547 58.100 0.204 0.000 1.265 120 Y CB 0.758 39.312 38.460 0.156 0.000 1.218 120 Y HN 0.303 nan 8.280 nan 0.000 0.508 121 K N 1.933 122.624 120.400 0.484 0.000 2.482 121 K HA 0.734 5.000 4.320 -0.089 0.000 0.251 121 K C -0.992 175.913 176.600 0.508 0.000 0.936 121 K CA -0.958 55.606 56.287 0.462 0.000 0.791 121 K CB 2.114 34.887 32.500 0.456 0.000 1.213 121 K HN 0.692 nan 8.250 nan 0.000 0.428 122 A N 3.111 126.150 122.820 0.364 0.000 2.388 122 A HA 0.664 4.931 4.320 -0.089 0.000 0.257 122 A C -0.576 177.234 177.584 0.377 0.000 1.095 122 A CA -0.102 52.080 52.037 0.241 0.000 0.791 122 A CB -0.302 18.779 19.000 0.135 0.000 1.029 122 A HN 0.687 nan 8.150 nan 0.000 0.489 123 F N -0.490 119.594 119.950 0.224 0.000 2.654 123 F HA 0.766 5.237 4.527 -0.094 0.000 0.308 123 F C -0.858 175.037 175.800 0.159 0.000 1.108 123 F CA -1.089 57.055 58.000 0.241 0.000 0.957 123 F CB 1.604 40.812 39.000 0.347 0.000 1.309 123 F HN 0.431 nan 8.300 nan 0.000 0.446 124 K N 3.373 123.989 120.400 0.360 0.000 2.316 124 K HA 0.786 5.053 4.320 -0.089 0.000 0.251 124 K C -1.605 175.265 176.600 0.449 0.000 0.934 124 K CA -0.871 55.587 56.287 0.285 0.000 0.802 124 K CB 2.907 35.547 32.500 0.234 0.000 1.171 124 K HN 0.833 nan 8.250 nan 0.000 0.426 125 I N 0.192 120.957 120.570 0.324 0.000 2.918 125 I HA 0.287 4.404 4.170 -0.089 0.000 0.301 125 I C -1.627 174.402 176.117 -0.146 0.000 1.312 125 I CA -0.360 61.008 61.300 0.114 0.000 1.007 125 I CB 2.398 40.521 38.000 0.205 0.000 1.281 125 I HN 0.590 nan 8.210 nan 0.000 0.440 126 S N 6.209 121.617 115.700 -0.485 0.000 2.746 126 S HA 0.322 4.738 4.470 -0.089 0.000 0.273 126 S C -0.866 173.551 174.600 -0.305 0.000 1.172 126 S CA -0.500 57.430 58.200 -0.450 0.000 1.116 126 S CB 0.582 63.301 63.200 -0.801 0.000 1.057 126 S HN 0.733 nan 8.310 nan 0.000 0.483 127 C N 6.041 125.235 119.300 -0.176 0.000 2.585 127 C HA 0.474 4.881 4.460 -0.089 0.000 0.406 127 C C 0.580 175.473 174.990 -0.161 0.000 1.312 127 C CA -0.253 58.678 59.018 -0.145 0.000 1.924 127 C CB -0.927 26.750 27.740 -0.104 0.000 2.578 127 C HN 0.934 nan 8.230 nan 0.000 0.580 128 K N 3.930 124.212 120.400 -0.196 0.000 2.219 128 K HA 0.299 4.566 4.320 -0.089 0.000 0.258 128 K C 1.355 177.848 176.600 -0.180 0.000 1.008 128 K CA 0.420 56.600 56.287 -0.178 0.000 0.928 128 K CB 0.547 32.936 32.500 -0.185 0.000 0.983 128 K HN 0.913 nan 8.250 nan 0.000 0.484 129 G N 1.428 110.175 108.800 -0.088 0.000 2.421 129 G HA2 -0.212 3.694 3.960 -0.089 0.000 0.216 129 G HA3 -0.212 3.694 3.960 -0.089 0.000 0.216 129 G C 0.387 175.245 174.900 -0.070 0.000 1.171 129 G CA 0.565 45.627 45.100 -0.064 0.000 0.775 129 G HN 0.898 nan 8.290 nan 0.000 0.543 130 H N 1.177 120.242 119.070 -0.007 0.000 3.144 130 H HA -0.022 4.451 4.556 -0.138 0.000 0.336 130 H C -1.616 173.725 175.328 0.023 0.000 1.065 130 H CA -0.203 55.853 56.048 0.013 0.000 1.338 130 H CB 0.016 29.794 29.762 0.026 0.000 1.251 130 H HN 0.015 nan 8.280 nan 0.000 0.602 131 P HA -0.123 nan 4.420 nan 0.000 0.218 131 P C 1.313 178.691 177.300 0.130 0.000 1.146 131 P CA 1.351 64.521 63.100 0.117 0.000 0.813 131 P CB 0.111 31.878 31.700 0.110 0.000 0.778 132 L N -2.680 118.732 121.223 0.316 0.000 2.693 132 L HA 0.290 4.576 4.340 -0.089 0.000 0.235 132 L C 1.867 178.812 176.870 0.125 0.000 1.127 132 L CA 0.038 55.019 54.840 0.236 0.000 0.914 132 L CB -0.272 41.952 42.059 0.275 0.000 1.193 132 L HN -0.130 nan 8.230 nan 0.000 0.502 133 A N -0.211 122.459 122.820 -0.249 0.000 2.235 133 A HA -0.024 4.242 4.320 -0.089 0.000 0.208 133 A C 0.853 178.376 177.584 -0.102 0.000 1.172 133 A CA 0.669 52.522 52.037 -0.307 0.000 0.786 133 A CB -0.118 18.431 19.000 -0.751 0.000 0.804 133 A HN 0.378 nan 8.150 nan 0.000 0.479 134 E N 0.187 120.349 120.200 -0.062 0.000 2.621 134 E HA 0.543 4.840 4.350 -0.089 0.000 0.263 134 E C -1.689 174.909 176.600 -0.003 0.000 1.033 134 E CA -0.222 56.160 56.400 -0.029 0.000 0.778 134 E CB 0.544 30.216 29.700 -0.047 0.000 1.426 134 E HN 0.368 nan 8.360 nan 0.000 0.394 135 L N 1.985 123.216 121.223 0.013 0.000 2.370 135 L HA 0.617 4.904 4.340 -0.089 0.000 0.266 135 L C -0.357 176.529 176.870 0.027 0.000 1.002 135 L CA -0.951 53.901 54.840 0.019 0.000 0.818 135 L CB 2.225 44.297 42.059 0.021 0.000 1.325 135 L HN 0.413 nan 8.230 nan 0.000 0.418 136 S N 1.403 117.120 115.700 0.027 0.000 2.542 136 S HA 0.854 5.271 4.470 -0.089 0.000 0.293 136 S C -0.809 173.811 174.600 0.033 0.000 1.089 136 S CA -1.045 57.177 58.200 0.036 0.000 0.961 136 S CB 2.731 65.953 63.200 0.036 0.000 1.062 136 S HN 0.510 nan 8.310 nan 0.000 0.483 137 R N 0.455 120.978 120.500 0.038 0.000 2.799 137 R HA 0.676 4.962 4.340 -0.089 0.000 0.270 137 R C -1.332 174.990 176.300 0.037 0.000 1.010 137 R CA -0.692 55.427 56.100 0.032 0.000 0.916 137 R CB 1.717 32.033 30.300 0.026 0.000 1.228 137 R HN 0.797 nan 8.270 nan 0.000 0.469 138 T N 1.955 116.527 114.554 0.031 0.000 2.892 138 T HA 0.489 4.785 4.350 -0.089 0.000 0.311 138 T C -0.312 174.403 174.700 0.026 0.000 1.033 138 T CA -0.442 61.677 62.100 0.031 0.000 0.991 138 T CB 0.521 69.406 68.868 0.028 0.000 0.981 138 T HN 0.211 nan 8.240 nan 0.000 0.457 139 I N 4.316 124.903 120.570 0.027 0.000 2.339 139 I HA 0.599 4.715 4.170 -0.089 0.000 0.290 139 I C 0.052 176.181 176.117 0.021 0.000 0.994 139 I CA -0.767 60.547 61.300 0.022 0.000 1.191 139 I CB 1.499 39.512 38.000 0.021 0.000 1.343 139 I HN 0.438 nan 8.210 nan 0.000 0.458 140 V N 4.327 124.251 119.914 0.017 0.000 3.078 140 V HA 0.757 4.823 4.120 -0.089 0.000 0.311 140 V C -2.735 173.366 176.094 0.011 0.000 1.138 140 V CA -2.238 60.071 62.300 0.015 0.000 1.007 140 V CB 1.952 33.784 31.823 0.015 0.000 1.045 140 V HN 0.569 nan 8.190 nan 0.000 0.432 141 P HA 0.346 nan 4.420 nan 0.000 0.266 141 P C 0.015 177.319 177.300 0.007 0.000 1.215 141 P CA 0.873 63.977 63.100 0.007 0.000 0.763 141 P CB 0.524 32.227 31.700 0.005 0.000 0.806 142 E N 0.000 120.204 120.200 0.006 0.000 2.725 142 E HA 0.000 4.297 4.350 -0.089 0.000 0.291 142 E CA 0.000 56.404 56.400 0.006 0.000 0.976 142 E CB 0.000 29.703 29.700 0.006 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440