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 2je1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEMGRRIHLE LRNRTPSDVK ELVLDNSRSN EGKLEGLTDE FEELEFLSTI DATA SEQUENCE NVGLTSIANL PKLNKLKKLE LSDNRVSGGL EVLAEKCPNL THLNLSGNKI DATA SEQUENCE KDLSTIEPLK KLENLKSLDL FNCEVTNLND YRENVFKLLP QLTYLDGYD 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 E N 1.906 122.111 120.200 0.007 0.000 2.338 2 E HA 0.227 4.576 4.350 -0.001 0.000 0.272 2 E C 0.681 177.286 176.600 0.008 0.000 1.029 2 E CA -0.158 56.246 56.400 0.005 0.000 0.872 2 E CB 1.420 31.124 29.700 0.006 0.000 1.015 2 E HN 0.789 nan 8.360 nan 0.000 0.417 3 M N 4.280 123.880 119.600 0.001 0.000 2.082 3 M HA -0.146 4.334 4.480 -0.001 0.000 0.258 3 M C 1.670 177.976 176.300 0.009 0.000 1.069 3 M CA 2.603 57.901 55.300 -0.004 0.000 1.102 3 M CB -0.413 32.178 32.600 -0.016 0.000 1.336 3 M HN 0.724 nan 8.290 nan 0.000 0.404 4 G N 0.202 109.012 108.800 0.016 0.000 2.491 4 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.218 4 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.218 4 G C 1.678 176.615 174.900 0.062 0.000 1.180 4 G CA 1.048 46.168 45.100 0.034 0.000 0.774 4 G HN 0.457 nan 8.290 nan 0.000 0.562 5 R N 0.235 120.765 120.500 0.051 0.000 2.081 5 R HA -0.068 4.272 4.340 -0.001 0.000 0.235 5 R C 2.667 179.029 176.300 0.103 0.000 1.131 5 R CA 1.490 57.640 56.100 0.084 0.000 0.960 5 R CB -0.255 30.076 30.300 0.052 0.000 0.856 5 R HN 0.288 nan 8.270 nan 0.000 0.436 6 R N 1.141 121.674 120.500 0.055 0.000 2.080 6 R HA -0.092 4.248 4.340 -0.001 0.000 0.236 6 R C 2.184 178.508 176.300 0.039 0.000 1.137 6 R CA 1.691 57.811 56.100 0.034 0.000 0.943 6 R CB -0.860 29.444 30.300 0.007 0.000 0.846 6 R HN 0.255 nan 8.270 nan 0.000 0.431 7 I N -0.244 120.355 120.570 0.047 0.000 2.185 7 I HA -0.351 3.818 4.170 -0.001 0.000 0.246 7 I C 2.323 178.507 176.117 0.111 0.000 1.088 7 I CA 2.060 63.400 61.300 0.066 0.000 1.347 7 I CB -0.462 37.585 38.000 0.078 0.000 1.041 7 I HN 0.417 nan 8.210 nan 0.000 0.415 8 H N 0.606 119.701 119.070 0.041 0.000 2.389 8 H HA -0.134 4.421 4.556 -0.002 0.000 0.299 8 H C 2.030 177.375 175.328 0.029 0.000 1.081 8 H CA 1.376 57.447 56.048 0.039 0.000 1.345 8 H CB 0.044 29.823 29.762 0.028 0.000 1.393 8 H HN 0.180 nan 8.280 nan 0.000 0.520 9 L N 0.492 121.687 121.223 -0.047 0.000 2.005 9 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 9 L C 1.781 178.600 176.870 -0.086 0.000 1.072 9 L CA 1.800 56.588 54.840 -0.087 0.000 0.744 9 L CB -0.631 41.428 42.059 -0.000 0.000 0.895 9 L HN 0.358 nan 8.230 nan 0.000 0.433 10 E N 0.097 120.274 120.200 -0.038 0.000 2.130 10 E HA -0.255 4.095 4.350 -0.001 0.000 0.196 10 E C 2.161 178.746 176.600 -0.024 0.000 0.998 10 E CA 1.000 57.386 56.400 -0.024 0.000 0.806 10 E CB -0.372 29.320 29.700 -0.012 0.000 0.738 10 E HN 0.325 nan 8.360 nan 0.000 0.459 11 L N 0.629 121.833 121.223 -0.032 0.000 2.217 11 L HA -0.014 4.326 4.340 -0.001 0.000 0.211 11 L C 0.501 177.333 176.870 -0.064 0.000 1.107 11 L CA 0.819 55.649 54.840 -0.016 0.000 0.783 11 L CB -0.332 41.732 42.059 0.008 0.000 0.919 11 L HN 0.039 nan 8.230 nan 0.000 0.442 12 R N 1.175 121.601 120.500 -0.124 0.000 2.955 12 R HA -0.283 4.057 4.340 -0.001 0.000 0.239 12 R C 0.170 176.417 176.300 -0.088 0.000 0.848 12 R CA 0.566 56.595 56.100 -0.119 0.000 0.586 12 R CB -1.812 28.448 30.300 -0.067 0.000 1.098 12 R HN 0.492 nan 8.270 nan 0.000 0.499 13 N N -1.754 116.881 118.700 -0.108 0.000 2.815 13 N HA -0.205 4.534 4.740 -0.001 0.000 0.247 13 N C -0.286 175.206 175.510 -0.030 0.000 1.030 13 N CA 1.742 54.762 53.050 -0.050 0.000 0.881 13 N CB -0.485 37.984 38.487 -0.031 0.000 1.134 13 N HN 0.483 nan 8.380 nan 0.000 0.582 14 R N 1.074 121.554 120.500 -0.032 0.000 2.539 14 R HA 0.240 4.579 4.340 -0.001 0.000 0.275 14 R C 1.070 177.346 176.300 -0.040 0.000 1.077 14 R CA 0.201 56.285 56.100 -0.027 0.000 1.097 14 R CB 0.503 30.793 30.300 -0.017 0.000 1.018 14 R HN 0.205 nan 8.270 nan 0.000 0.483 15 T N 0.098 114.620 114.554 -0.054 0.000 2.907 15 T HA 0.175 4.525 4.350 -0.001 0.000 0.298 15 T C -1.697 172.910 174.700 -0.155 0.000 1.017 15 T CA -1.764 60.281 62.100 -0.091 0.000 1.118 15 T CB 1.173 69.995 68.868 -0.077 0.000 0.948 15 T HN 0.307 nan 8.240 nan 0.000 0.531 16 P HA -0.112 nan 4.420 nan 0.000 0.218 16 P C 1.675 178.704 177.300 -0.451 0.000 1.148 16 P CA 1.248 63.972 63.100 -0.626 0.000 0.822 16 P CB -0.090 30.901 31.700 -1.181 0.000 0.784 17 S N -1.740 113.798 115.700 -0.269 0.000 2.555 17 S HA -0.087 4.382 4.470 -0.001 0.000 0.230 17 S C 1.434 175.998 174.600 -0.059 0.000 0.978 17 S CA 0.868 58.986 58.200 -0.138 0.000 0.934 17 S CB -0.892 62.249 63.200 -0.099 0.000 0.766 17 S HN 0.014 nan 8.310 nan 0.000 0.533 18 D N 1.044 121.411 120.400 -0.055 0.000 2.350 18 D HA 0.193 4.833 4.640 -0.001 0.000 0.213 18 D C -0.105 176.206 176.300 0.019 0.000 1.031 18 D CA 0.194 54.185 54.000 -0.014 0.000 0.861 18 D CB 0.631 41.420 40.800 -0.018 0.000 0.926 18 D HN 0.303 nan 8.370 nan 0.000 0.520 19 V N 1.450 121.391 119.914 0.045 0.000 2.432 19 V HA 0.199 4.318 4.120 -0.001 0.000 0.275 19 V C 1.200 177.367 176.094 0.122 0.000 1.043 19 V CA -0.351 62.010 62.300 0.101 0.000 0.925 19 V CB 2.020 33.949 31.823 0.177 0.000 0.985 19 V HN -0.125 nan 8.190 nan 0.000 0.466 20 K N 2.599 123.057 120.400 0.096 0.000 2.355 20 K HA 0.350 4.670 4.320 -0.001 0.000 0.198 20 K C -0.015 176.654 176.600 0.115 0.000 1.039 20 K CA 0.144 56.489 56.287 0.097 0.000 1.075 20 K CB 0.904 33.451 32.500 0.077 0.000 0.870 20 K HN 0.709 nan 8.250 nan 0.000 0.540 21 E N 0.878 121.138 120.200 0.099 0.000 2.335 21 E HA 0.386 4.736 4.350 -0.001 0.000 0.280 21 E C -1.698 174.890 176.600 -0.020 0.000 0.918 21 E CA -0.422 56.028 56.400 0.083 0.000 0.765 21 E CB 2.513 32.325 29.700 0.186 0.000 1.218 21 E HN -0.091 nan 8.360 nan 0.000 0.425 22 L N 3.028 124.142 121.223 -0.181 0.000 2.476 22 L HA 0.479 4.819 4.340 -0.001 0.000 0.269 22 L C -1.526 175.160 176.870 -0.305 0.000 0.965 22 L CA -0.848 53.875 54.840 -0.195 0.000 0.845 22 L CB 1.956 43.881 42.059 -0.223 0.000 1.259 22 L HN 0.342 nan 8.230 nan 0.000 0.403 23 V N 6.017 125.815 119.914 -0.194 0.000 2.378 23 V HA 0.333 4.453 4.120 -0.001 0.000 0.288 23 V C 0.535 176.562 176.094 -0.112 0.000 1.016 23 V CA -0.212 61.983 62.300 -0.176 0.000 0.840 23 V CB 1.744 33.511 31.823 -0.093 0.000 0.994 23 V HN 0.660 nan 8.190 nan 0.000 0.431 24 L N 2.187 123.340 121.223 -0.118 0.000 2.959 24 L HA 0.350 4.690 4.340 -0.001 0.000 0.259 24 L C 0.097 176.934 176.870 -0.054 0.000 1.185 24 L CA -0.409 54.383 54.840 -0.079 0.000 0.998 24 L CB 0.193 42.197 42.059 -0.092 0.000 1.337 24 L HN 0.534 nan 8.230 nan 0.000 0.555 25 D N 1.831 122.202 120.400 -0.049 0.000 2.571 25 D HA -0.084 4.555 4.640 -0.001 0.000 0.231 25 D C 0.642 176.931 176.300 -0.018 0.000 1.133 25 D CA 0.820 54.804 54.000 -0.027 0.000 0.862 25 D CB 0.220 41.012 40.800 -0.013 0.000 1.179 25 D HN 0.248 nan 8.370 nan 0.000 0.474 26 N N -1.275 117.417 118.700 -0.013 0.000 2.909 26 N HA -0.214 4.525 4.740 -0.001 0.000 0.242 26 N C -0.144 175.361 175.510 -0.009 0.000 0.975 26 N CA 0.904 53.949 53.050 -0.008 0.000 0.921 26 N CB -0.821 37.664 38.487 -0.004 0.000 1.112 26 N HN 0.520 nan 8.380 nan 0.000 0.581 27 S N 0.242 115.934 115.700 -0.013 0.000 2.661 27 S HA 0.452 4.922 4.470 -0.001 0.000 0.265 27 S C 0.247 174.841 174.600 -0.010 0.000 1.225 27 S CA -0.603 57.591 58.200 -0.010 0.000 0.986 27 S CB 1.401 64.593 63.200 -0.013 0.000 1.008 27 S HN 0.193 nan 8.310 nan 0.000 0.565 28 R N 1.182 121.678 120.500 -0.007 0.000 2.255 28 R HA 0.400 4.740 4.340 -0.001 0.000 0.326 28 R C 0.000 176.295 176.300 -0.009 0.000 0.986 28 R CA -0.327 55.769 56.100 -0.007 0.000 0.847 28 R CB 1.468 31.766 30.300 -0.004 0.000 1.111 28 R HN 0.877 nan 8.270 nan 0.000 0.452 29 S N 2.040 117.733 115.700 -0.011 0.000 2.585 29 S HA 0.032 4.501 4.470 -0.001 0.000 0.273 29 S C 0.445 175.040 174.600 -0.008 0.000 1.339 29 S CA -0.815 57.377 58.200 -0.013 0.000 1.028 29 S CB 0.860 64.052 63.200 -0.014 0.000 0.906 29 S HN 0.545 nan 8.310 nan 0.000 0.528 30 N N 1.537 120.233 118.700 -0.008 0.000 2.434 30 N HA -0.032 4.707 4.740 -0.001 0.000 0.273 30 N C 0.128 175.636 175.510 -0.005 0.000 1.210 30 N CA 0.395 53.443 53.050 -0.005 0.000 0.992 30 N CB -0.786 37.699 38.487 -0.003 0.000 1.355 30 N HN 0.938 nan 8.380 nan 0.000 0.495 31 E N 2.254 122.452 120.200 -0.004 0.000 2.328 31 E HA -0.280 4.069 4.350 -0.001 0.000 0.233 31 E C 0.669 177.266 176.600 -0.004 0.000 1.219 31 E CA 0.832 57.230 56.400 -0.004 0.000 0.717 31 E CB -1.319 28.379 29.700 -0.003 0.000 1.210 31 E HN 0.960 nan 8.360 nan 0.000 0.381 32 G N -0.622 108.175 108.800 -0.006 0.000 2.194 32 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.236 32 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.236 32 G C -0.065 174.831 174.900 -0.008 0.000 0.987 32 G CA 0.474 45.571 45.100 -0.006 0.000 0.635 32 G HN 0.247 nan 8.290 nan 0.000 0.520 33 K N 0.637 121.032 120.400 -0.008 0.000 2.203 33 K HA 0.694 5.014 4.320 -0.001 0.000 0.251 33 K C 0.485 177.076 176.600 -0.014 0.000 0.944 33 K CA -1.041 55.241 56.287 -0.010 0.000 0.829 33 K CB 1.890 34.387 32.500 -0.006 0.000 1.125 33 K HN 0.225 nan 8.250 nan 0.000 0.430 34 L N 1.357 122.568 121.223 -0.019 0.000 2.490 34 L HA 0.069 4.408 4.340 -0.001 0.000 0.274 34 L C 0.771 177.630 176.870 -0.018 0.000 1.201 34 L CA 0.443 55.267 54.840 -0.027 0.000 0.869 34 L CB 0.036 42.071 42.059 -0.040 0.000 1.123 34 L HN 0.633 nan 8.230 nan 0.000 0.484 35 E N 1.529 121.718 120.200 -0.018 0.000 2.248 35 E HA 0.425 4.775 4.350 -0.001 0.000 0.267 35 E C 0.557 177.157 176.600 0.000 0.000 0.877 35 E CA 0.026 56.424 56.400 -0.004 0.000 0.759 35 E CB 1.741 31.440 29.700 -0.001 0.000 1.182 35 E HN 0.722 nan 8.360 nan 0.000 0.418 36 G N 3.472 112.286 108.800 0.022 0.000 2.184 36 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.264 36 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.264 36 G C -0.005 174.944 174.900 0.082 0.000 0.975 36 G CA 0.357 45.491 45.100 0.056 0.000 0.642 36 G HN 0.444 nan 8.290 nan 0.000 0.536 37 L N 1.888 123.119 121.223 0.013 0.000 2.276 37 L HA 0.636 4.976 4.340 -0.001 0.000 0.286 37 L C 0.961 177.886 176.870 0.091 0.000 1.061 37 L CA 0.187 55.006 54.840 -0.036 0.000 0.807 37 L CB 1.476 43.436 42.059 -0.165 0.000 1.177 37 L HN 0.420 nan 8.230 nan 0.000 0.429 38 T N -2.658 112.058 114.554 0.270 0.000 2.864 38 T HA 0.243 4.592 4.350 -0.001 0.000 0.289 38 T C 0.233 175.087 174.700 0.258 0.000 1.082 38 T CA -0.771 61.459 62.100 0.216 0.000 1.009 38 T CB 1.644 70.615 68.868 0.170 0.000 1.234 38 T HN 0.570 nan 8.240 nan 0.000 0.526 39 D N -0.697 119.788 120.400 0.142 0.000 2.338 39 D HA -0.004 4.635 4.640 -0.001 0.000 0.239 39 D C 0.892 177.249 176.300 0.095 0.000 1.095 39 D CA 0.123 54.195 54.000 0.119 0.000 0.888 39 D CB -0.207 40.634 40.800 0.068 0.000 0.899 39 D HN 0.777 nan 8.370 nan 0.000 0.525 40 E N -0.597 119.646 120.200 0.071 0.000 2.358 40 E HA -0.012 4.338 4.350 -0.001 0.000 0.195 40 E C 0.053 176.565 176.600 -0.147 0.000 1.010 40 E CA 0.109 56.466 56.400 -0.071 0.000 0.856 40 E CB -0.146 29.448 29.700 -0.176 0.000 0.795 40 E HN 0.306 nan 8.360 nan 0.000 0.504 41 F N 2.424 122.376 119.950 0.004 0.000 2.651 41 F HA 0.047 4.575 4.527 0.001 0.000 0.369 41 F C 1.330 177.134 175.800 0.006 0.000 1.187 41 F CA 0.065 58.067 58.000 0.003 0.000 1.335 41 F CB -0.272 38.727 39.000 -0.002 0.000 1.707 41 F HN 0.047 nan 8.300 nan 0.000 0.637 42 E N -0.639 119.616 120.200 0.092 0.000 2.482 42 E HA -0.099 4.250 4.350 -0.001 0.000 0.196 42 E C 0.750 177.392 176.600 0.070 0.000 1.047 42 E CA 0.710 57.153 56.400 0.071 0.000 0.869 42 E CB -0.069 29.650 29.700 0.031 0.000 0.836 42 E HN 0.608 nan 8.360 nan 0.000 0.520 43 E N 0.544 120.793 120.200 0.083 0.000 2.538 43 E HA 0.115 4.465 4.350 -0.001 0.000 0.207 43 E C -0.434 176.225 176.600 0.098 0.000 1.002 43 E CA -0.424 56.020 56.400 0.073 0.000 0.952 43 E CB 0.579 30.310 29.700 0.051 0.000 1.031 43 E HN 0.060 nan 8.360 nan 0.000 0.476 44 L N 1.788 123.092 121.223 0.133 0.000 2.418 44 L HA 0.028 4.368 4.340 -0.001 0.000 0.274 44 L C 0.718 177.643 176.870 0.092 0.000 1.135 44 L CA 0.994 55.907 54.840 0.123 0.000 0.870 44 L CB 0.388 42.521 42.059 0.124 0.000 1.154 44 L HN 0.008 nan 8.230 nan 0.000 0.462 45 E N 4.332 124.595 120.200 0.104 0.000 2.421 45 E HA 0.080 4.430 4.350 -0.001 0.000 0.209 45 E C -0.816 175.899 176.600 0.192 0.000 0.871 45 E CA 0.107 56.579 56.400 0.119 0.000 1.064 45 E CB 0.869 30.631 29.700 0.104 0.000 1.075 45 E HN 0.410 nan 8.360 nan 0.000 0.513 46 F N 1.934 121.883 119.950 -0.002 0.000 2.579 46 F HA 0.452 4.978 4.527 -0.001 0.000 0.325 46 F C -1.841 173.946 175.800 -0.023 0.000 1.162 46 F CA -1.552 56.440 58.000 -0.015 0.000 0.946 46 F CB 1.330 40.316 39.000 -0.024 0.000 1.211 46 F HN -0.215 nan 8.300 nan 0.000 0.447 47 L N 5.423 126.403 121.223 -0.405 0.000 2.349 47 L HA 0.700 5.039 4.340 -0.001 0.000 0.278 47 L C -1.146 175.414 176.870 -0.516 0.000 0.996 47 L CA -0.037 54.516 54.840 -0.479 0.000 0.825 47 L CB 1.834 43.746 42.059 -0.245 0.000 1.243 47 L HN 0.578 nan 8.230 nan 0.000 0.412 48 S N 2.297 117.653 115.700 -0.572 0.000 2.530 48 S HA 0.638 5.107 4.470 -0.001 0.000 0.322 48 S C -0.123 174.363 174.600 -0.189 0.000 1.085 48 S CA -0.073 57.927 58.200 -0.334 0.000 1.096 48 S CB 0.481 63.473 63.200 -0.348 0.000 0.988 48 S HN 0.782 nan 8.310 nan 0.000 0.466 49 T N 3.027 117.514 114.554 -0.111 0.000 3.585 49 T HA 0.434 4.784 4.350 -0.001 0.000 0.252 49 T C 0.064 174.741 174.700 -0.038 0.000 1.382 49 T CA -0.464 61.589 62.100 -0.078 0.000 1.584 49 T CB -0.821 68.000 68.868 -0.078 0.000 0.892 49 T HN 0.511 nan 8.240 nan 0.000 0.671 50 I N 2.612 123.168 120.570 -0.023 0.000 2.618 50 I HA 0.138 4.308 4.170 -0.001 0.000 0.284 50 I C 1.208 177.322 176.117 -0.004 0.000 1.146 50 I CA -0.031 61.268 61.300 -0.000 0.000 1.425 50 I CB 0.217 38.225 38.000 0.014 0.000 1.383 50 I HN 0.721 nan 8.210 nan 0.000 0.562 51 N N 4.481 123.181 118.700 0.001 0.000 2.696 51 N HA -0.152 4.587 4.740 -0.001 0.000 0.256 51 N C 0.205 175.711 175.510 -0.006 0.000 1.031 51 N CA 0.521 53.571 53.050 0.000 0.000 0.730 51 N CB -0.033 38.456 38.487 0.002 0.000 0.894 51 N HN 0.621 nan 8.380 nan 0.000 0.544 52 V N -1.584 118.325 119.914 -0.009 0.000 3.276 52 V HA 0.500 4.619 4.120 -0.001 0.000 0.319 52 V C 1.389 177.477 176.094 -0.010 0.000 1.427 52 V CA 0.903 63.195 62.300 -0.012 0.000 1.102 52 V CB 0.379 32.190 31.823 -0.021 0.000 1.020 52 V HN 0.545 nan 8.190 nan 0.000 0.456 53 G N 1.240 110.036 108.800 -0.006 0.000 2.198 53 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.260 53 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.260 53 G C -0.020 174.876 174.900 -0.006 0.000 1.025 53 G CA 0.556 45.653 45.100 -0.005 0.000 0.769 53 G HN 0.636 nan 8.290 nan 0.000 0.507 54 L N 0.136 121.354 121.223 -0.007 0.000 2.499 54 L HA 0.243 4.582 4.340 -0.001 0.000 0.273 54 L C 1.694 178.561 176.870 -0.004 0.000 1.195 54 L CA 0.872 55.708 54.840 -0.007 0.000 0.882 54 L CB 0.798 42.851 42.059 -0.010 0.000 1.133 54 L HN 0.263 nan 8.230 nan 0.000 0.483 55 T N -0.369 114.182 114.554 -0.004 0.000 2.990 55 T HA 0.065 4.415 4.350 -0.001 0.000 0.250 55 T C 0.370 175.069 174.700 -0.003 0.000 1.041 55 T CA 0.082 62.180 62.100 -0.003 0.000 1.010 55 T CB 0.399 69.266 68.868 -0.003 0.000 1.003 55 T HN 0.540 nan 8.240 nan 0.000 0.499 56 S N 0.761 116.458 115.700 -0.004 0.000 2.537 56 S HA 0.487 4.956 4.470 -0.001 0.000 0.271 56 S C -0.579 174.017 174.600 -0.006 0.000 1.148 56 S CA -0.918 57.280 58.200 -0.004 0.000 0.868 56 S CB 1.025 64.223 63.200 -0.003 0.000 1.115 56 S HN 0.372 nan 8.310 nan 0.000 0.461 57 I N 1.739 122.306 120.570 -0.005 0.000 3.927 57 I HA 0.551 4.720 4.170 -0.001 0.000 0.332 57 I C 1.553 177.667 176.117 -0.005 0.000 1.485 57 I CA -0.186 61.109 61.300 -0.007 0.000 1.131 57 I CB 0.180 38.176 38.000 -0.007 0.000 1.092 57 I HN 0.541 nan 8.210 nan 0.000 0.410 58 A N 3.014 125.832 122.820 -0.003 0.000 2.032 58 A HA -0.213 4.106 4.320 -0.001 0.000 0.221 58 A C 1.573 179.157 177.584 -0.000 0.000 1.165 58 A CA 2.028 54.065 52.037 -0.001 0.000 0.645 58 A CB -0.758 18.242 19.000 -0.000 0.000 0.807 58 A HN 0.767 nan 8.150 nan 0.000 0.453 59 N N -0.184 118.515 118.700 -0.002 0.000 2.453 59 N HA 0.187 4.926 4.740 -0.001 0.000 0.270 59 N C -0.393 175.115 175.510 -0.004 0.000 1.195 59 N CA -0.246 52.804 53.050 -0.001 0.000 0.902 59 N CB -0.307 38.180 38.487 -0.001 0.000 1.186 59 N HN 0.394 nan 8.380 nan 0.000 0.510 60 L N 1.662 122.881 121.223 -0.006 0.000 2.455 60 L HA 0.246 4.585 4.340 -0.001 0.000 0.272 60 L C -1.845 175.027 176.870 0.003 0.000 1.174 60 L CA -0.908 53.926 54.840 -0.009 0.000 0.869 60 L CB 0.939 42.993 42.059 -0.008 0.000 1.130 60 L HN 0.096 nan 8.230 nan 0.000 0.474 61 P HA 0.183 nan 4.420 nan 0.000 0.279 61 P C -1.413 175.906 177.300 0.031 0.000 1.276 61 P CA -0.807 62.310 63.100 0.028 0.000 0.801 61 P CB 0.691 32.422 31.700 0.052 0.000 1.127 62 K N 0.867 121.290 120.400 0.039 0.000 2.436 62 K HA 0.247 4.567 4.320 -0.001 0.000 0.282 62 K C -0.245 176.386 176.600 0.052 0.000 1.044 62 K CA 0.401 56.711 56.287 0.039 0.000 1.028 62 K CB -0.470 32.051 32.500 0.036 0.000 0.919 62 K HN 0.338 nan 8.250 nan 0.000 0.474 63 L N 3.568 124.818 121.223 0.045 0.000 2.481 63 L HA 0.209 4.549 4.340 -0.001 0.000 0.255 63 L C 0.408 177.307 176.870 0.048 0.000 1.192 63 L CA -0.531 54.341 54.840 0.054 0.000 0.924 63 L CB 0.825 42.907 42.059 0.039 0.000 1.179 63 L HN 0.576 nan 8.230 nan 0.000 0.491 64 N N 0.831 119.560 118.700 0.048 0.000 2.459 64 N HA -0.043 4.696 4.740 -0.001 0.000 0.181 64 N C 1.103 176.640 175.510 0.044 0.000 1.046 64 N CA 1.072 54.147 53.050 0.041 0.000 0.904 64 N CB 0.331 38.840 38.487 0.036 0.000 0.964 64 N HN 0.468 nan 8.380 nan 0.000 0.444 65 K N -0.251 120.180 120.400 0.052 0.000 2.358 65 K HA 0.136 4.455 4.320 -0.001 0.000 0.200 65 K C -0.185 176.452 176.600 0.062 0.000 1.030 65 K CA -0.413 55.907 56.287 0.054 0.000 1.097 65 K CB 0.595 33.128 32.500 0.055 0.000 0.862 65 K HN -0.020 nan 8.250 nan 0.000 0.534 66 L N 1.673 122.933 121.223 0.062 0.000 2.462 66 L HA -0.027 4.313 4.340 -0.001 0.000 0.272 66 L C 0.728 177.646 176.870 0.079 0.000 1.166 66 L CA 0.970 55.851 54.840 0.068 0.000 0.880 66 L CB 0.578 42.667 42.059 0.050 0.000 1.142 66 L HN -0.065 nan 8.230 nan 0.000 0.473 67 K N 2.761 123.223 120.400 0.102 0.000 2.367 67 K HA 0.191 4.511 4.320 -0.001 0.000 0.198 67 K C -0.189 176.502 176.600 0.151 0.000 1.132 67 K CA 0.110 56.464 56.287 0.112 0.000 0.941 67 K CB 0.469 33.022 32.500 0.088 0.000 1.052 67 K HN 0.483 nan 8.250 nan 0.000 0.507 68 K N 1.635 122.141 120.400 0.177 0.000 2.502 68 K HA 0.308 4.627 4.320 -0.001 0.000 0.254 68 K C -1.716 175.054 176.600 0.283 0.000 0.947 68 K CA -0.413 56.012 56.287 0.230 0.000 0.834 68 K CB 1.177 33.765 32.500 0.145 0.000 1.112 68 K HN -0.059 nan 8.250 nan 0.000 0.427 69 L N 4.009 125.351 121.223 0.199 0.000 2.343 69 L HA 0.408 4.748 4.340 -0.001 0.000 0.278 69 L C -0.879 176.067 176.870 0.127 0.000 0.996 69 L CA -0.541 54.370 54.840 0.120 0.000 0.831 69 L CB 1.584 43.684 42.059 0.068 0.000 1.232 69 L HN 0.762 nan 8.230 nan 0.000 0.413 70 E N 6.068 126.332 120.200 0.107 0.000 2.055 70 E HA 0.257 4.607 4.350 -0.001 0.000 0.274 70 E C -0.111 176.514 176.600 0.040 0.000 0.949 70 E CA -0.220 56.243 56.400 0.105 0.000 0.775 70 E CB 1.430 31.216 29.700 0.145 0.000 1.097 70 E HN 0.631 nan 8.360 nan 0.000 0.404 71 L N 1.836 123.088 121.223 0.047 0.000 3.066 71 L HA 0.192 4.532 4.340 -0.001 0.000 0.265 71 L C 0.637 177.528 176.870 0.036 0.000 1.232 71 L CA -0.233 54.622 54.840 0.026 0.000 1.031 71 L CB 0.568 42.638 42.059 0.019 0.000 1.379 71 L HN 0.156 nan 8.230 nan 0.000 0.563 72 S N 0.852 116.585 115.700 0.054 0.000 2.554 72 S HA -0.059 4.411 4.470 -0.001 0.000 0.290 72 S C 0.284 174.907 174.600 0.039 0.000 1.309 72 S CA 0.321 58.557 58.200 0.060 0.000 1.047 72 S CB 0.075 63.318 63.200 0.071 0.000 0.828 72 S HN 0.500 nan 8.310 nan 0.000 0.509 73 D N 1.509 121.933 120.400 0.039 0.000 2.699 73 D HA -0.129 4.511 4.640 -0.001 0.000 0.239 73 D C -0.173 176.137 176.300 0.016 0.000 1.136 73 D CA 0.913 54.929 54.000 0.026 0.000 0.668 73 D CB -1.480 39.332 40.800 0.021 0.000 1.060 73 D HN 0.461 nan 8.370 nan 0.000 0.429 74 N N -0.479 118.231 118.700 0.016 0.000 3.167 74 N HA 0.432 5.172 4.740 -0.001 0.000 0.323 74 N C 0.411 175.926 175.510 0.008 0.000 1.478 74 N CA -0.720 52.336 53.050 0.009 0.000 0.753 74 N CB 1.070 39.560 38.487 0.005 0.000 1.721 74 N HN -0.072 nan 8.380 nan 0.000 0.618 75 R N 0.420 120.923 120.500 0.004 0.000 2.652 75 R HA 0.316 4.655 4.340 -0.001 0.000 0.372 75 R C -0.457 175.844 176.300 0.002 0.000 1.104 75 R CA -0.227 55.875 56.100 0.003 0.000 1.072 75 R CB 0.376 30.677 30.300 0.001 0.000 1.367 75 R HN 0.217 nan 8.270 nan 0.000 0.577 76 V N 1.716 121.632 119.914 0.003 0.000 2.599 76 V HA -0.073 4.047 4.120 -0.001 0.000 0.300 76 V C 1.247 177.342 176.094 0.002 0.000 1.034 76 V CA 0.950 63.251 62.300 0.002 0.000 1.115 76 V CB 1.405 33.230 31.823 0.004 0.000 0.934 76 V HN 0.443 nan 8.190 nan 0.000 0.485 77 S N 1.716 117.417 115.700 0.001 0.000 2.733 77 S HA 0.579 5.049 4.470 -0.001 0.000 0.247 77 S C 0.394 174.994 174.600 0.000 0.000 1.043 77 S CA 0.193 58.393 58.200 0.000 0.000 1.066 77 S CB 0.885 64.085 63.200 -0.001 0.000 1.045 77 S HN 1.332 nan 8.310 nan 0.000 0.586 78 G N -0.421 108.379 108.800 0.001 0.000 2.341 78 G HA2 0.491 4.451 3.960 -0.001 0.000 0.299 78 G HA3 0.491 4.451 3.960 -0.001 0.000 0.299 78 G C 0.283 175.183 174.900 0.001 0.000 1.274 78 G CA -0.005 45.096 45.100 0.000 0.000 0.853 78 G HN 1.266 nan 8.290 nan 0.000 0.493 79 G N -1.132 107.668 108.800 0.001 0.000 2.198 79 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.260 79 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.260 79 G C 1.070 175.971 174.900 0.001 0.000 1.025 79 G CA 0.765 45.866 45.100 0.001 0.000 0.769 79 G HN 1.112 nan 8.290 nan 0.000 0.507 80 L N 0.407 121.630 121.223 0.001 0.000 2.551 80 L HA 0.016 4.356 4.340 -0.001 0.000 0.228 80 L C 2.749 179.620 176.870 0.002 0.000 1.153 80 L CA 1.209 56.050 54.840 0.002 0.000 0.851 80 L CB -0.234 41.825 42.059 0.001 0.000 0.959 80 L HN 0.594 nan 8.230 nan 0.000 0.451 81 E N 0.430 120.632 120.200 0.002 0.000 2.268 81 E HA -0.139 4.210 4.350 -0.001 0.000 0.195 81 E C 1.965 178.567 176.600 0.005 0.000 0.995 81 E CA 1.022 57.424 56.400 0.003 0.000 0.836 81 E CB -0.524 29.178 29.700 0.003 0.000 0.763 81 E HN 0.336 nan 8.360 nan 0.000 0.491 82 V N 1.859 121.776 119.914 0.004 0.000 2.469 82 V HA -0.246 3.874 4.120 -0.001 0.000 0.251 82 V C 2.623 178.722 176.094 0.007 0.000 1.064 82 V CA 1.412 63.715 62.300 0.005 0.000 1.066 82 V CB -0.570 31.256 31.823 0.004 0.000 0.667 82 V HN 0.238 nan 8.190 nan 0.000 0.461 83 L N 0.119 121.347 121.223 0.007 0.000 2.017 83 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 83 L C 2.703 179.581 176.870 0.013 0.000 1.073 83 L CA 1.779 56.625 54.840 0.011 0.000 0.745 83 L CB -0.843 41.223 42.059 0.011 0.000 0.894 83 L HN 0.377 nan 8.230 nan 0.000 0.432 84 A N -0.963 121.863 122.820 0.011 0.000 2.067 84 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 84 A C 2.173 179.765 177.584 0.013 0.000 1.158 84 A CA 1.244 53.288 52.037 0.012 0.000 0.661 84 A CB -0.210 18.796 19.000 0.009 0.000 0.801 84 A HN 0.337 nan 8.150 nan 0.000 0.452 85 E N -0.380 119.827 120.200 0.012 0.000 2.102 85 E HA -0.002 4.348 4.350 -0.001 0.000 0.190 85 E C 1.487 178.096 176.600 0.015 0.000 0.971 85 E CA 0.720 57.127 56.400 0.012 0.000 0.821 85 E CB -0.018 29.688 29.700 0.010 0.000 0.777 85 E HN 0.357 nan 8.360 nan 0.000 0.460 86 K N -0.191 120.218 120.400 0.015 0.000 2.348 86 K HA 0.103 4.423 4.320 -0.001 0.000 0.194 86 K C 1.016 177.628 176.600 0.021 0.000 1.052 86 K CA 0.384 56.682 56.287 0.017 0.000 1.004 86 K CB 0.734 33.242 32.500 0.014 0.000 0.873 86 K HN 0.160 nan 8.250 nan 0.000 0.523 87 C N 0.588 119.901 119.300 0.022 0.000 3.517 87 C HA 0.404 4.863 4.460 -0.001 0.000 0.202 87 C C -1.600 173.407 174.990 0.029 0.000 1.370 87 C CA -1.621 57.413 59.018 0.028 0.000 1.308 87 C CB 0.750 28.507 27.740 0.028 0.000 1.840 87 C HN 0.032 nan 8.230 nan 0.000 0.525 88 P HA -0.127 nan 4.420 nan 0.000 0.222 88 P C 0.588 177.906 177.300 0.029 0.000 1.147 88 P CA 1.488 64.603 63.100 0.025 0.000 0.790 88 P CB 0.094 31.807 31.700 0.022 0.000 0.780 89 N N -0.835 117.886 118.700 0.036 0.000 2.268 89 N HA 0.096 4.836 4.740 -0.001 0.000 0.204 89 N C 0.174 175.716 175.510 0.053 0.000 1.124 89 N CA -0.408 52.667 53.050 0.041 0.000 0.838 89 N CB -0.298 38.214 38.487 0.042 0.000 0.994 89 N HN 0.030 nan 8.380 nan 0.000 0.489 90 L N 1.330 122.584 121.223 0.052 0.000 2.499 90 L HA 0.016 4.356 4.340 -0.001 0.000 0.273 90 L C 1.475 178.386 176.870 0.068 0.000 1.195 90 L CA 0.841 55.722 54.840 0.068 0.000 0.882 90 L CB 0.636 42.729 42.059 0.057 0.000 1.133 90 L HN 0.221 nan 8.230 nan 0.000 0.483 91 T N -0.371 114.251 114.554 0.113 0.000 2.978 91 T HA 0.228 4.578 4.350 -0.001 0.000 0.248 91 T C 0.285 174.966 174.700 -0.032 0.000 1.018 91 T CA 0.070 62.219 62.100 0.082 0.000 1.026 91 T CB -0.109 68.860 68.868 0.169 0.000 1.032 91 T HN 0.555 nan 8.240 nan 0.000 0.485 92 H N 0.463 119.557 119.070 0.040 0.000 2.727 92 H HA 0.730 5.285 4.556 -0.000 0.000 0.330 92 H C -1.507 173.855 175.328 0.056 0.000 0.986 92 H CA -0.873 55.201 56.048 0.043 0.000 1.251 92 H CB 1.690 31.470 29.762 0.029 0.000 1.493 92 H HN 0.162 nan 8.280 nan 0.000 0.515 93 L N 3.109 124.405 121.223 0.121 0.000 2.376 93 L HA 0.481 4.821 4.340 -0.001 0.000 0.275 93 L C -1.007 175.919 176.870 0.093 0.000 0.987 93 L CA -0.501 54.396 54.840 0.096 0.000 0.828 93 L CB 1.379 43.468 42.059 0.050 0.000 1.249 93 L HN 0.553 nan 8.230 nan 0.000 0.409 94 N N 5.046 123.811 118.700 0.108 0.000 2.476 94 N HA 0.350 5.089 4.740 -0.001 0.000 0.257 94 N C -0.251 175.310 175.510 0.084 0.000 0.970 94 N CA -0.181 52.935 53.050 0.110 0.000 0.938 94 N CB 1.135 39.709 38.487 0.144 0.000 1.144 94 N HN 0.802 nan 8.380 nan 0.000 0.500 95 L N 1.265 122.528 121.223 0.066 0.000 2.769 95 L HA 0.261 4.601 4.340 -0.001 0.000 0.240 95 L C 0.532 177.440 176.870 0.063 0.000 1.163 95 L CA -0.132 54.739 54.840 0.051 0.000 0.962 95 L CB 0.099 42.175 42.059 0.028 0.000 1.258 95 L HN 0.336 nan 8.230 nan 0.000 0.513 96 S N 0.405 116.169 115.700 0.106 0.000 2.553 96 S HA 0.094 4.564 4.470 -0.001 0.000 0.293 96 S C 1.411 176.070 174.600 0.097 0.000 1.296 96 S CA 0.932 59.221 58.200 0.147 0.000 1.046 96 S CB 0.452 63.807 63.200 0.258 0.000 0.810 96 S HN 0.680 nan 8.310 nan 0.000 0.505 97 G N 2.329 111.181 108.800 0.087 0.000 2.196 97 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.268 97 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.268 97 G C 0.148 175.068 174.900 0.033 0.000 0.975 97 G CA 0.243 45.376 45.100 0.054 0.000 0.648 97 G HN 0.669 nan 8.290 nan 0.000 0.538 98 N N -0.234 118.484 118.700 0.030 0.000 2.413 98 N HA 0.303 5.043 4.740 -0.001 0.000 0.266 98 N C 0.273 175.788 175.510 0.008 0.000 1.238 98 N CA -0.420 52.641 53.050 0.018 0.000 0.972 98 N CB 0.334 38.831 38.487 0.018 0.000 1.210 98 N HN -0.085 nan 8.380 nan 0.000 0.547 99 K N 1.743 122.146 120.400 0.004 0.000 3.165 99 K HA 0.282 4.602 4.320 -0.001 0.000 0.259 99 K C -0.413 176.185 176.600 -0.003 0.000 1.282 99 K CA -0.148 56.138 56.287 -0.001 0.000 1.259 99 K CB -0.432 32.067 32.500 -0.001 0.000 1.546 99 K HN 0.362 nan 8.250 nan 0.000 0.384 100 I N 1.767 122.335 120.570 -0.004 0.000 2.301 100 I HA 0.114 4.283 4.170 -0.001 0.000 0.292 100 I C 1.141 177.251 176.117 -0.011 0.000 1.046 100 I CA 0.033 61.330 61.300 -0.004 0.000 1.282 100 I CB 0.935 38.934 38.000 -0.001 0.000 1.409 100 I HN 0.090 nan 8.210 nan 0.000 0.484 101 K N 3.220 123.615 120.400 -0.008 0.000 2.348 101 K HA 0.077 4.397 4.320 -0.001 0.000 0.194 101 K C -0.312 176.283 176.600 -0.008 0.000 1.052 101 K CA 0.291 56.571 56.287 -0.012 0.000 1.004 101 K CB 0.586 33.080 32.500 -0.010 0.000 0.873 101 K HN 0.752 nan 8.250 nan 0.000 0.523 102 D N -1.977 118.424 120.400 0.001 0.000 2.692 102 D HA 0.077 4.716 4.640 -0.001 0.000 0.303 102 D C 0.600 176.910 176.300 0.016 0.000 1.278 102 D CA -0.750 53.256 54.000 0.010 0.000 0.852 102 D CB 0.254 41.058 40.800 0.006 0.000 1.375 102 D HN -0.237 nan 8.370 nan 0.000 0.453 103 L N 0.132 121.366 121.223 0.019 0.000 2.083 103 L HA -0.118 4.222 4.340 -0.001 0.000 0.209 103 L C 2.447 179.319 176.870 0.003 0.000 1.083 103 L CA 1.749 56.596 54.840 0.012 0.000 0.752 103 L CB -0.563 41.501 42.059 0.009 0.000 0.899 103 L HN 0.616 nan 8.230 nan 0.000 0.433 104 S N -0.424 115.278 115.700 0.003 0.000 2.400 104 S HA -0.220 4.250 4.470 -0.001 0.000 0.232 104 S C 2.048 176.648 174.600 -0.000 0.000 1.025 104 S CA 1.866 60.066 58.200 0.001 0.000 0.993 104 S CB -0.647 62.553 63.200 0.001 0.000 0.808 104 S HN 0.607 nan 8.310 nan 0.000 0.478 105 T N 0.488 115.042 114.554 0.001 0.000 3.014 105 T HA 0.165 4.515 4.350 -0.001 0.000 0.263 105 T C 1.789 176.488 174.700 -0.002 0.000 1.078 105 T CA 0.705 62.805 62.100 -0.000 0.000 1.135 105 T CB -0.797 68.072 68.868 0.000 0.000 0.895 105 T HN 0.737 nan 8.240 nan 0.000 0.480 106 I N -0.902 119.666 120.570 -0.003 0.000 3.728 106 I HA 0.359 4.529 4.170 -0.001 0.000 0.307 106 I C 2.265 178.373 176.117 -0.015 0.000 1.276 106 I CA 0.122 61.416 61.300 -0.010 0.000 1.285 106 I CB -0.403 37.589 38.000 -0.014 0.000 1.038 106 I HN 0.133 nan 8.210 nan 0.000 0.445 107 E N 2.729 122.922 120.200 -0.011 0.000 2.070 107 E HA -0.187 4.163 4.350 -0.001 0.000 0.197 107 E C -0.520 176.074 176.600 -0.009 0.000 1.004 107 E CA 1.748 58.142 56.400 -0.011 0.000 0.805 107 E CB -0.901 28.795 29.700 -0.007 0.000 0.744 107 E HN 0.362 nan 8.360 nan 0.000 0.451 108 P HA -0.158 nan 4.420 nan 0.000 0.222 108 P C 0.775 178.073 177.300 -0.004 0.000 1.142 108 P CA 1.062 64.160 63.100 -0.004 0.000 0.788 108 P CB -0.098 31.601 31.700 -0.002 0.000 0.767 109 L N -0.521 120.696 121.223 -0.009 0.000 2.551 109 L HA -0.055 4.284 4.340 -0.001 0.000 0.228 109 L C 2.096 178.959 176.870 -0.012 0.000 1.153 109 L CA 0.822 55.656 54.840 -0.010 0.000 0.851 109 L CB -0.907 41.141 42.059 -0.017 0.000 0.959 109 L HN 0.147 nan 8.230 nan 0.000 0.451 110 K N 0.288 120.681 120.400 -0.011 0.000 2.442 110 K HA -0.119 4.201 4.320 -0.001 0.000 0.198 110 K C 1.576 178.175 176.600 -0.002 0.000 1.042 110 K CA 0.894 57.176 56.287 -0.008 0.000 0.958 110 K CB -0.120 32.375 32.500 -0.007 0.000 0.766 110 K HN 0.232 nan 8.250 nan 0.000 0.474 111 K N 0.832 121.232 120.400 -0.000 0.000 2.459 111 K HA 0.124 4.444 4.320 -0.001 0.000 0.193 111 K C 0.082 176.685 176.600 0.005 0.000 1.030 111 K CA 0.094 56.383 56.287 0.003 0.000 1.026 111 K CB 0.100 32.603 32.500 0.004 0.000 0.809 111 K HN 0.164 nan 8.250 nan 0.000 0.504 112 L N 2.113 123.338 121.223 0.004 0.000 2.401 112 L HA 0.049 4.389 4.340 -0.001 0.000 0.283 112 L C 1.073 177.948 176.870 0.008 0.000 1.151 112 L CA -0.060 54.784 54.840 0.007 0.000 0.942 112 L CB 0.271 42.334 42.059 0.006 0.000 1.283 112 L HN 0.137 nan 8.230 nan 0.000 0.442 113 E N 1.050 121.256 120.200 0.011 0.000 2.204 113 E HA -0.154 4.195 4.350 -0.001 0.000 0.195 113 E C 0.874 177.482 176.600 0.013 0.000 0.990 113 E CA 0.834 57.241 56.400 0.011 0.000 0.821 113 E CB 0.215 29.922 29.700 0.012 0.000 0.750 113 E HN 0.622 nan 8.360 nan 0.000 0.477 114 N N 0.534 119.244 118.700 0.016 0.000 2.236 114 N HA 0.021 4.761 4.740 -0.001 0.000 0.196 114 N C -0.113 175.403 175.510 0.011 0.000 1.114 114 N CA -0.092 52.970 53.050 0.020 0.000 0.859 114 N CB 0.380 38.885 38.487 0.029 0.000 0.982 114 N HN 0.068 nan 8.380 nan 0.000 0.493 115 L N 1.835 123.059 121.223 0.002 0.000 2.562 115 L HA -0.021 4.319 4.340 -0.001 0.000 0.271 115 L C 1.335 178.185 176.870 -0.033 0.000 1.167 115 L CA 0.755 55.584 54.840 -0.019 0.000 0.917 115 L CB 0.523 42.571 42.059 -0.018 0.000 1.187 115 L HN -0.024 nan 8.230 nan 0.000 0.482 116 K N 2.026 122.373 120.400 -0.088 0.000 2.329 116 K HA 0.189 4.509 4.320 -0.001 0.000 0.198 116 K C 0.034 176.585 176.600 -0.081 0.000 1.085 116 K CA 0.267 56.507 56.287 -0.078 0.000 0.961 116 K CB 0.455 32.877 32.500 -0.132 0.000 0.971 116 K HN 0.575 nan 8.250 nan 0.000 0.502 117 S N 0.549 116.117 115.700 -0.220 0.000 2.619 117 S HA 0.535 5.005 4.470 -0.001 0.000 0.280 117 S C -1.908 172.643 174.600 -0.082 0.000 1.150 117 S CA -0.878 57.230 58.200 -0.153 0.000 0.978 117 S CB 1.153 64.117 63.200 -0.393 0.000 1.041 117 S HN 0.183 nan 8.310 nan 0.000 0.485 118 L N 4.032 125.237 121.223 -0.030 0.000 2.410 118 L HA 0.757 5.097 4.340 -0.001 0.000 0.270 118 L C -1.779 175.065 176.870 -0.043 0.000 0.983 118 L CA -0.168 54.650 54.840 -0.037 0.000 0.822 118 L CB 2.101 44.111 42.059 -0.082 0.000 1.285 118 L HN 0.563 nan 8.230 nan 0.000 0.409 119 D N 5.158 125.547 120.400 -0.018 0.000 2.375 119 D HA 0.530 5.170 4.640 -0.001 0.000 0.247 119 D C -0.101 176.152 176.300 -0.078 0.000 1.061 119 D CA 0.146 54.096 54.000 -0.083 0.000 0.834 119 D CB 2.309 43.156 40.800 0.079 0.000 1.247 119 D HN 0.547 nan 8.370 nan 0.000 0.489 120 L N 1.784 122.893 121.223 -0.190 0.000 3.347 120 L HA 0.315 4.655 4.340 -0.001 0.000 0.306 120 L C -0.114 176.708 176.870 -0.079 0.000 1.301 120 L CA -0.450 54.342 54.840 -0.080 0.000 0.985 120 L CB 0.060 42.106 42.059 -0.021 0.000 1.400 120 L HN 0.216 nan 8.230 nan 0.000 0.601 121 F N 1.640 121.612 119.950 0.036 0.000 2.629 121 F HA -0.031 4.495 4.527 -0.001 0.000 0.369 121 F C 1.384 177.174 175.800 -0.018 0.000 1.125 121 F CA 0.615 58.622 58.000 0.013 0.000 1.330 121 F CB 0.260 39.280 39.000 0.034 0.000 1.071 121 F HN 0.308 nan 8.300 nan 0.000 0.595 122 N N -0.597 118.197 118.700 0.157 0.000 2.815 122 N HA -0.229 4.510 4.740 -0.001 0.000 0.247 122 N C -0.544 174.971 175.510 0.008 0.000 1.030 122 N CA 0.664 53.752 53.050 0.064 0.000 0.881 122 N CB -1.823 36.708 38.487 0.073 0.000 1.134 122 N HN 0.404 nan 8.380 nan 0.000 0.582 123 C N 1.247 120.533 119.300 -0.023 0.000 2.604 123 C HA 0.115 4.575 4.460 -0.001 0.000 0.396 123 C C 2.253 177.188 174.990 -0.092 0.000 1.282 123 C CA -0.631 58.359 59.018 -0.048 0.000 2.292 123 C CB 1.233 28.944 27.740 -0.048 0.000 2.633 123 C HN 0.285 nan 8.230 nan 0.000 0.620 124 E N 0.593 120.753 120.200 -0.067 0.000 2.153 124 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 124 E C 2.000 178.538 176.600 -0.104 0.000 0.988 124 E CA 1.063 57.420 56.400 -0.072 0.000 0.811 124 E CB 0.095 29.770 29.700 -0.041 0.000 0.746 124 E HN 0.638 nan 8.360 nan 0.000 0.466 125 V N 0.797 120.649 119.914 -0.104 0.000 2.594 125 V HA -0.216 3.903 4.120 -0.001 0.000 0.253 125 V C 2.022 177.950 176.094 -0.278 0.000 1.069 125 V CA 2.219 64.463 62.300 -0.094 0.000 1.082 125 V CB -0.545 31.273 31.823 -0.008 0.000 0.680 125 V HN 0.256 nan 8.190 nan 0.000 0.469 126 T N 1.013 115.246 114.554 -0.535 0.000 2.918 126 T HA -0.149 4.201 4.350 -0.001 0.000 0.271 126 T C 1.482 175.862 174.700 -0.534 0.000 1.104 126 T CA 1.582 63.094 62.100 -0.980 0.000 1.114 126 T CB -0.461 68.044 68.868 -0.605 0.000 0.855 126 T HN 0.590 nan 8.240 nan 0.000 0.518 127 N N 0.636 119.181 118.700 -0.258 0.000 2.467 127 N HA 0.065 4.805 4.740 -0.001 0.000 0.184 127 N C 0.084 175.560 175.510 -0.057 0.000 1.106 127 N CA 0.041 53.017 53.050 -0.123 0.000 0.892 127 N CB -0.116 38.324 38.487 -0.078 0.000 0.969 127 N HN 0.284 nan 8.380 nan 0.000 0.454 128 L N 2.321 123.525 121.223 -0.032 0.000 2.455 128 L HA 0.025 4.364 4.340 -0.001 0.000 0.272 128 L C 0.239 177.156 176.870 0.078 0.000 1.174 128 L CA -0.072 54.796 54.840 0.047 0.000 0.869 128 L CB -0.097 42.027 42.059 0.109 0.000 1.130 128 L HN -0.020 nan 8.230 nan 0.000 0.474 129 N N 3.028 121.759 118.700 0.050 0.000 2.219 129 N HA -0.093 4.647 4.740 -0.001 0.000 0.263 129 N C -0.009 175.543 175.510 0.069 0.000 1.269 129 N CA 0.676 53.755 53.050 0.049 0.000 0.831 129 N CB -0.233 38.273 38.487 0.031 0.000 1.059 129 N HN 0.628 nan 8.380 nan 0.000 0.475 130 D N -0.536 119.904 120.400 0.067 0.000 2.755 130 D HA -0.306 4.334 4.640 -0.001 0.000 0.227 130 D C 0.448 176.793 176.300 0.076 0.000 1.211 130 D CA 0.559 54.594 54.000 0.059 0.000 0.663 130 D CB -1.675 39.142 40.800 0.030 0.000 0.983 130 D HN 0.674 nan 8.370 nan 0.000 0.407 131 Y N 0.519 120.813 120.300 -0.010 0.000 2.145 131 Y HA -0.170 4.380 4.550 -0.001 0.000 0.286 131 Y C 2.148 178.032 175.900 -0.028 0.000 1.145 131 Y CA 1.626 59.710 58.100 -0.026 0.000 1.148 131 Y CB -0.073 38.364 38.460 -0.038 0.000 0.981 131 Y HN 0.115 nan 8.280 nan 0.000 0.507 132 R N 0.289 120.555 120.500 -0.389 0.000 2.075 132 R HA -0.166 4.173 4.340 -0.001 0.000 0.232 132 R C 2.384 178.638 176.300 -0.077 0.000 1.126 132 R CA 1.608 57.469 56.100 -0.399 0.000 0.963 132 R CB -0.483 29.763 30.300 -0.090 0.000 0.858 132 R HN 0.544 nan 8.270 nan 0.000 0.435 133 E N 0.895 121.093 120.200 -0.004 0.000 2.051 133 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 133 E C 1.550 178.160 176.600 0.016 0.000 0.991 133 E CA 1.154 57.583 56.400 0.049 0.000 0.799 133 E CB 0.061 29.772 29.700 0.018 0.000 0.748 133 E HN 0.244 nan 8.360 nan 0.000 0.449 134 N N 0.374 119.050 118.700 -0.041 0.000 2.069 134 N HA -0.153 4.586 4.740 -0.001 0.000 0.191 134 N C 1.993 177.450 175.510 -0.088 0.000 1.031 134 N CA 1.437 54.462 53.050 -0.042 0.000 0.852 134 N CB -0.450 38.026 38.487 -0.018 0.000 1.018 134 N HN 0.081 nan 8.380 nan 0.000 0.423 135 V N 0.772 120.555 119.914 -0.219 0.000 2.343 135 V HA -0.189 3.931 4.120 -0.001 0.000 0.247 135 V C 1.937 177.867 176.094 -0.272 0.000 1.051 135 V CA 1.364 63.484 62.300 -0.300 0.000 1.036 135 V CB -0.717 30.794 31.823 -0.520 0.000 0.654 135 V HN 0.163 nan 8.190 nan 0.000 0.451 136 F N 0.183 120.039 119.950 -0.158 0.000 2.216 136 F HA -0.140 4.386 4.527 -0.001 0.000 0.300 136 F C 2.431 178.181 175.800 -0.083 0.000 1.085 136 F CA 1.553 59.482 58.000 -0.117 0.000 1.326 136 F CB -0.273 38.653 39.000 -0.124 0.000 1.027 136 F HN 0.019 nan 8.300 nan 0.000 0.497 137 K N -0.018 120.437 120.400 0.091 0.000 2.032 137 K HA -0.214 4.106 4.320 -0.001 0.000 0.209 137 K C 1.948 178.557 176.600 0.015 0.000 1.048 137 K CA 1.358 57.669 56.287 0.039 0.000 0.927 137 K CB -0.443 32.067 32.500 0.016 0.000 0.712 137 K HN 0.142 nan 8.250 nan 0.000 0.441 138 L N 0.550 121.766 121.223 -0.012 0.000 2.072 138 L HA -0.029 4.311 4.340 -0.001 0.000 0.205 138 L C 0.429 177.286 176.870 -0.022 0.000 1.079 138 L CA 1.590 56.416 54.840 -0.023 0.000 0.752 138 L CB 0.156 42.190 42.059 -0.042 0.000 0.906 138 L HN 0.036 nan 8.230 nan 0.000 0.436 139 L N 1.220 122.424 121.223 -0.031 0.000 2.502 139 L HA 0.324 4.663 4.340 -0.001 0.000 0.247 139 L C -1.654 175.229 176.870 0.022 0.000 1.180 139 L CA -1.010 53.815 54.840 -0.025 0.000 0.956 139 L CB 0.869 42.886 42.059 -0.070 0.000 1.282 139 L HN -0.038 nan 8.230 nan 0.000 0.470 140 P HA -0.170 nan 4.420 nan 0.000 0.234 140 P C 0.981 178.313 177.300 0.055 0.000 1.167 140 P CA 0.779 63.914 63.100 0.057 0.000 0.763 140 P CB 0.323 32.041 31.700 0.029 0.000 0.835 141 Q N -0.426 119.398 119.800 0.040 0.000 2.389 141 Q HA 0.033 4.373 4.340 -0.001 0.000 0.204 141 Q C 0.781 176.812 176.000 0.051 0.000 0.944 141 Q CA 0.216 56.039 55.803 0.034 0.000 0.908 141 Q CB -0.664 28.085 28.738 0.019 0.000 1.002 141 Q HN 0.303 nan 8.270 nan 0.000 0.493 142 L N 2.208 123.475 121.223 0.073 0.000 2.416 142 L HA 0.047 4.386 4.340 -0.001 0.000 0.272 142 L C 0.728 177.719 176.870 0.201 0.000 1.161 142 L CA 0.275 55.174 54.840 0.098 0.000 0.845 142 L CB 1.035 43.108 42.059 0.024 0.000 1.119 142 L HN 0.164 nan 8.230 nan 0.000 0.464 143 T N 1.719 116.372 114.554 0.164 0.000 3.045 143 T HA 0.083 4.433 4.350 -0.001 0.000 0.239 143 T C -0.313 174.405 174.700 0.030 0.000 1.008 143 T CA 0.589 62.747 62.100 0.096 0.000 1.143 143 T CB 0.037 68.969 68.868 0.107 0.000 0.894 143 T HN 0.249 nan 8.240 nan 0.000 0.451 144 Y N 0.890 121.276 120.300 0.143 0.000 2.352 144 Y HA 0.664 5.214 4.550 -0.000 0.000 0.339 144 Y C -0.646 175.286 175.900 0.053 0.000 0.992 144 Y CA -1.582 56.599 58.100 0.135 0.000 1.100 144 Y CB 1.412 39.909 38.460 0.061 0.000 1.192 144 Y HN 0.008 nan 8.280 nan 0.000 0.458 145 L N 4.338 125.664 121.223 0.171 0.000 2.406 145 L HA 0.488 4.827 4.340 -0.001 0.000 0.272 145 L C -0.571 176.325 176.870 0.043 0.000 0.980 145 L CA -0.578 54.234 54.840 -0.047 0.000 0.831 145 L CB 1.306 43.132 42.059 -0.389 0.000 1.253 145 L HN 0.733 nan 8.230 nan 0.000 0.406 146 D N 4.330 124.680 120.400 -0.083 0.000 2.811 146 D HA -0.201 4.439 4.640 -0.001 0.000 0.231 146 D C 1.075 177.555 176.300 0.300 0.000 1.157 146 D CA 1.636 55.473 54.000 -0.271 0.000 0.716 146 D CB -1.190 39.277 40.800 -0.555 0.000 1.077 146 D HN 1.283 nan 8.370 nan 0.000 0.428 147 G N -1.669 107.343 108.800 0.352 0.000 2.194 147 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.236 147 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.236 147 G C -0.004 175.110 174.900 0.357 0.000 0.987 147 G CA 0.153 45.470 45.100 0.361 0.000 0.635 147 G HN 0.454 nan 8.290 nan 0.000 0.520 148 Y N 0.558 121.056 120.300 0.330 0.000 2.393 148 Y HA 0.627 5.176 4.550 -0.001 0.000 0.341 148 Y C 0.349 176.249 175.900 -0.001 0.000 0.988 148 Y CA -0.291 57.947 58.100 0.231 0.000 1.078 148 Y CB 2.318 40.867 38.460 0.149 0.000 1.203 148 Y HN 0.254 nan 8.280 nan 0.000 0.453 149 D N 0.000 120.370 120.400 -0.049 0.000 6.856 149 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 149 D CA 0.000 53.855 54.000 -0.241 0.000 0.868 149 D CB 0.000 40.557 40.800 -0.405 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683