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 2je0_1_B 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 E N 1.992 122.196 120.200 0.005 0.000 2.392 2 E HA 0.103 4.453 4.350 0.001 0.000 0.264 2 E C 0.502 177.105 176.600 0.004 0.000 1.024 2 E CA 0.107 56.509 56.400 0.003 0.000 0.903 2 E CB 1.364 31.066 29.700 0.004 0.000 0.963 2 E HN 0.804 nan 8.360 nan 0.000 0.432 3 M N 3.320 122.918 119.600 -0.003 0.000 2.159 3 M HA -0.113 4.367 4.480 0.001 0.000 0.263 3 M C 1.685 177.986 176.300 0.003 0.000 1.063 3 M CA 2.361 57.656 55.300 -0.009 0.000 1.110 3 M CB -0.171 32.416 32.600 -0.021 0.000 1.374 3 M HN 0.651 nan 8.290 nan 0.000 0.411 4 G N 0.253 109.059 108.800 0.010 0.000 2.418 4 G HA2 -0.217 3.743 3.960 0.001 0.000 0.217 4 G HA3 -0.217 3.743 3.960 0.001 0.000 0.217 4 G C 1.689 176.621 174.900 0.053 0.000 1.158 4 G CA 0.557 45.673 45.100 0.027 0.000 0.771 4 G HN 0.389 nan 8.290 nan 0.000 0.545 5 R N 0.508 121.034 120.500 0.043 0.000 2.092 5 R HA -0.034 4.306 4.340 0.001 0.000 0.231 5 R C 2.590 178.944 176.300 0.089 0.000 1.119 5 R CA 1.373 57.515 56.100 0.070 0.000 0.970 5 R CB -0.287 30.039 30.300 0.044 0.000 0.864 5 R HN 0.286 nan 8.270 nan 0.000 0.440 6 R N 0.936 121.466 120.500 0.050 0.000 2.081 6 R HA -0.031 4.309 4.340 0.001 0.000 0.235 6 R C 2.250 178.574 176.300 0.040 0.000 1.131 6 R CA 1.490 57.609 56.100 0.033 0.000 0.960 6 R CB -0.721 29.583 30.300 0.006 0.000 0.856 6 R HN 0.266 nan 8.270 nan 0.000 0.436 7 I N -0.023 120.578 120.570 0.051 0.000 2.163 7 I HA -0.357 3.813 4.170 0.001 0.000 0.243 7 I C 2.553 178.749 176.117 0.132 0.000 1.085 7 I CA 1.934 63.281 61.300 0.078 0.000 1.347 7 I CB -0.607 37.445 38.000 0.087 0.000 1.044 7 I HN 0.419 nan 8.210 nan 0.000 0.408 8 H N 1.065 120.166 119.070 0.052 0.000 2.353 8 H HA -0.208 4.348 4.556 0.001 0.000 0.300 8 H C 2.333 177.680 175.328 0.032 0.000 1.090 8 H CA 1.940 58.014 56.048 0.045 0.000 1.327 8 H CB 0.030 29.811 29.762 0.032 0.000 1.383 8 H HN 0.301 nan 8.280 nan 0.000 0.508 9 L N 1.120 122.338 121.223 -0.010 0.000 1.994 9 L HA -0.146 4.194 4.340 0.001 0.000 0.208 9 L C 2.493 179.326 176.870 -0.061 0.000 1.071 9 L CA 1.590 56.393 54.840 -0.061 0.000 0.745 9 L CB -0.298 41.764 42.059 0.005 0.000 0.892 9 L HN 0.144 nan 8.230 nan 0.000 0.431 10 E N -0.156 120.032 120.200 -0.020 0.000 2.160 10 E HA -0.235 4.116 4.350 0.001 0.000 0.195 10 E C 2.144 178.738 176.600 -0.009 0.000 0.991 10 E CA 1.036 57.430 56.400 -0.010 0.000 0.810 10 E CB -0.413 29.288 29.700 0.002 0.000 0.742 10 E HN 0.349 nan 8.360 nan 0.000 0.466 11 L N 0.616 121.830 121.223 -0.015 0.000 2.275 11 L HA -0.018 4.322 4.340 0.001 0.000 0.215 11 L C 0.532 177.369 176.870 -0.055 0.000 1.119 11 L CA 0.893 55.729 54.840 -0.007 0.000 0.790 11 L CB -0.474 41.588 42.059 0.005 0.000 0.919 11 L HN 0.061 nan 8.230 nan 0.000 0.443 12 R N 0.665 121.106 120.500 -0.098 0.000 3.322 12 R HA -0.271 4.069 4.340 0.001 0.000 0.253 12 R C 0.253 176.503 176.300 -0.084 0.000 0.987 12 R CA 0.603 56.650 56.100 -0.090 0.000 0.666 12 R CB -1.828 28.444 30.300 -0.047 0.000 1.072 12 R HN 0.472 nan 8.270 nan 0.000 0.447 13 N N -2.029 116.599 118.700 -0.120 0.000 2.828 13 N HA -0.193 4.547 4.740 0.001 0.000 0.248 13 N C -0.383 175.099 175.510 -0.047 0.000 1.044 13 N CA 1.774 54.779 53.050 -0.075 0.000 0.851 13 N CB -0.537 37.919 38.487 -0.051 0.000 1.136 13 N HN 0.473 nan 8.380 nan 0.000 0.572 14 R N 0.806 121.278 120.500 -0.047 0.000 2.531 14 R HA 0.354 4.694 4.340 0.001 0.000 0.273 14 R C 0.415 176.679 176.300 -0.059 0.000 1.070 14 R CA -0.076 55.999 56.100 -0.041 0.000 1.112 14 R CB 0.518 30.800 30.300 -0.030 0.000 1.049 14 R HN -0.004 nan 8.270 nan 0.000 0.508 15 T N 3.296 117.808 114.554 -0.070 0.000 2.919 15 T HA 0.047 4.397 4.350 0.001 0.000 0.302 15 T C -1.715 172.870 174.700 -0.193 0.000 1.031 15 T CA -1.296 60.737 62.100 -0.110 0.000 1.127 15 T CB 0.860 69.672 68.868 -0.093 0.000 0.952 15 T HN 0.381 nan 8.240 nan 0.000 0.540 16 P HA -0.160 nan 4.420 nan 0.000 0.217 16 P C 1.658 178.659 177.300 -0.499 0.000 1.151 16 P CA 1.083 63.732 63.100 -0.751 0.000 0.849 16 P CB -0.111 30.846 31.700 -1.238 0.000 0.787 17 S N -2.056 113.470 115.700 -0.290 0.000 2.595 17 S HA -0.083 4.387 4.470 0.001 0.000 0.235 17 S C 1.251 175.808 174.600 -0.073 0.000 0.974 17 S CA 0.908 59.021 58.200 -0.145 0.000 0.942 17 S CB -0.771 62.370 63.200 -0.098 0.000 0.766 17 S HN 0.098 nan 8.310 nan 0.000 0.536 18 D N 0.978 121.333 120.400 -0.076 0.000 2.349 18 D HA 0.223 4.863 4.640 0.001 0.000 0.214 18 D C -0.146 176.156 176.300 0.002 0.000 1.063 18 D CA 0.153 54.136 54.000 -0.029 0.000 0.847 18 D CB 0.692 41.473 40.800 -0.031 0.000 0.933 18 D HN 0.275 nan 8.370 nan 0.000 0.513 19 V N 1.338 121.263 119.914 0.019 0.000 2.439 19 V HA 0.228 4.349 4.120 0.001 0.000 0.282 19 V C 1.188 177.349 176.094 0.112 0.000 1.039 19 V CA -0.406 61.941 62.300 0.079 0.000 0.913 19 V CB 2.330 34.237 31.823 0.141 0.000 0.983 19 V HN -0.144 nan 8.190 nan 0.000 0.460 20 K N 2.192 122.651 120.400 0.098 0.000 2.360 20 K HA 0.324 4.645 4.320 0.001 0.000 0.196 20 K C -0.035 176.642 176.600 0.129 0.000 1.049 20 K CA 0.187 56.537 56.287 0.105 0.000 1.049 20 K CB 0.974 33.525 32.500 0.084 0.000 0.881 20 K HN 0.692 nan 8.250 nan 0.000 0.542 21 E N 1.109 121.378 120.200 0.116 0.000 2.278 21 E HA 0.377 4.727 4.350 0.001 0.000 0.272 21 E C -1.522 175.074 176.600 -0.006 0.000 0.890 21 E CA -0.370 56.095 56.400 0.107 0.000 0.770 21 E CB 2.545 32.376 29.700 0.219 0.000 1.212 21 E HN -0.077 nan 8.360 nan 0.000 0.415 22 L N 3.333 124.450 121.223 -0.176 0.000 2.406 22 L HA 0.505 4.845 4.340 0.001 0.000 0.272 22 L C -1.349 175.331 176.870 -0.317 0.000 0.980 22 L CA -0.939 53.789 54.840 -0.186 0.000 0.831 22 L CB 1.917 43.860 42.059 -0.193 0.000 1.253 22 L HN 0.347 nan 8.230 nan 0.000 0.406 23 V N 6.118 125.911 119.914 -0.201 0.000 2.378 23 V HA 0.335 4.456 4.120 0.001 0.000 0.288 23 V C 0.473 176.498 176.094 -0.114 0.000 1.016 23 V CA -0.220 61.967 62.300 -0.188 0.000 0.840 23 V CB 1.783 33.549 31.823 -0.095 0.000 0.994 23 V HN 0.662 nan 8.190 nan 0.000 0.431 24 L N 2.288 123.439 121.223 -0.120 0.000 3.014 24 L HA 0.366 4.707 4.340 0.001 0.000 0.263 24 L C 0.040 176.877 176.870 -0.056 0.000 1.207 24 L CA -0.409 54.383 54.840 -0.081 0.000 1.017 24 L CB 0.300 42.301 42.059 -0.096 0.000 1.360 24 L HN 0.528 nan 8.230 nan 0.000 0.560 25 D N 1.622 121.992 120.400 -0.050 0.000 2.571 25 D HA -0.062 4.579 4.640 0.001 0.000 0.231 25 D C 0.698 176.987 176.300 -0.018 0.000 1.133 25 D CA 0.786 54.770 54.000 -0.028 0.000 0.862 25 D CB 0.261 41.053 40.800 -0.013 0.000 1.179 25 D HN 0.240 nan 8.370 nan 0.000 0.474 26 N N -1.307 117.384 118.700 -0.014 0.000 2.936 26 N HA -0.227 4.513 4.740 0.001 0.000 0.236 26 N C -0.133 175.371 175.510 -0.010 0.000 0.930 26 N CA 1.019 54.063 53.050 -0.009 0.000 0.966 26 N CB -0.874 37.610 38.487 -0.005 0.000 1.090 26 N HN 0.509 nan 8.380 nan 0.000 0.592 27 S N 0.499 116.190 115.700 -0.015 0.000 2.634 27 S HA 0.258 4.729 4.470 0.001 0.000 0.261 27 S C 0.351 174.943 174.600 -0.012 0.000 1.271 27 S CA -0.736 57.456 58.200 -0.012 0.000 0.985 27 S CB 1.734 64.925 63.200 -0.016 0.000 0.968 27 S HN 0.321 nan 8.310 nan 0.000 0.568 28 R N 1.426 121.920 120.500 -0.009 0.000 2.215 28 R HA 0.286 4.626 4.340 0.001 0.000 0.337 28 R C 0.036 176.329 176.300 -0.011 0.000 1.010 28 R CA -0.278 55.817 56.100 -0.008 0.000 0.871 28 R CB 0.514 30.811 30.300 -0.005 0.000 1.134 28 R HN 0.904 nan 8.270 nan 0.000 0.477 29 S N 3.144 118.836 115.700 -0.013 0.000 2.576 29 S HA -0.043 4.427 4.470 0.001 0.000 0.272 29 S C 0.383 174.977 174.600 -0.011 0.000 1.352 29 S CA -0.584 57.607 58.200 -0.015 0.000 1.021 29 S CB 0.718 63.908 63.200 -0.016 0.000 0.887 29 S HN 0.695 nan 8.310 nan 0.000 0.542 30 N N 1.517 120.211 118.700 -0.011 0.000 2.549 30 N HA 0.042 4.782 4.740 0.001 0.000 0.267 30 N C -0.503 175.003 175.510 -0.007 0.000 1.182 30 N CA 0.103 53.149 53.050 -0.008 0.000 1.019 30 N CB -1.289 37.194 38.487 -0.007 0.000 1.380 30 N HN 0.764 nan 8.380 nan 0.000 0.505 31 E N 1.791 121.987 120.200 -0.006 0.000 2.238 31 E HA -0.259 4.091 4.350 0.001 0.000 0.219 31 E C 0.751 177.348 176.600 -0.005 0.000 1.275 31 E CA 0.611 57.008 56.400 -0.005 0.000 0.714 31 E CB -1.546 28.152 29.700 -0.004 0.000 1.154 31 E HN 0.897 nan 8.360 nan 0.000 0.363 32 G N -0.465 108.331 108.800 -0.007 0.000 2.175 32 G HA2 -0.333 3.627 3.960 0.001 0.000 0.244 32 G HA3 -0.333 3.627 3.960 0.001 0.000 0.244 32 G C 0.159 175.053 174.900 -0.009 0.000 0.982 32 G CA 0.575 45.670 45.100 -0.007 0.000 0.641 32 G HN 0.251 nan 8.290 nan 0.000 0.527 33 K N -0.159 120.235 120.400 -0.010 0.000 2.208 33 K HA 0.755 5.076 4.320 0.001 0.000 0.247 33 K C 0.727 177.317 176.600 -0.017 0.000 0.953 33 K CA -0.844 55.435 56.287 -0.012 0.000 0.837 33 K CB 1.488 33.983 32.500 -0.009 0.000 1.131 33 K HN 0.145 nan 8.250 nan 0.000 0.431 34 L N 1.841 123.051 121.223 -0.023 0.000 2.461 34 L HA 0.174 4.515 4.340 0.001 0.000 0.272 34 L C 0.197 177.051 176.870 -0.026 0.000 1.197 34 L CA 0.385 55.205 54.840 -0.033 0.000 0.836 34 L CB 0.385 42.417 42.059 -0.045 0.000 1.105 34 L HN 0.671 nan 8.230 nan 0.000 0.477 35 E N 1.272 121.455 120.200 -0.029 0.000 2.278 35 E HA 0.423 4.774 4.350 0.001 0.000 0.272 35 E C 0.288 176.881 176.600 -0.010 0.000 0.890 35 E CA 0.009 56.401 56.400 -0.014 0.000 0.770 35 E CB 1.735 31.429 29.700 -0.010 0.000 1.212 35 E HN 0.721 nan 8.360 nan 0.000 0.415 36 G N 3.599 112.405 108.800 0.011 0.000 2.159 36 G HA2 -0.260 3.700 3.960 0.001 0.000 0.256 36 G HA3 -0.260 3.700 3.960 0.001 0.000 0.256 36 G C -0.114 174.821 174.900 0.059 0.000 0.977 36 G CA 0.339 45.465 45.100 0.044 0.000 0.652 36 G HN 0.453 nan 8.290 nan 0.000 0.531 37 L N 2.159 123.374 121.223 -0.012 0.000 2.265 37 L HA 0.596 4.937 4.340 0.001 0.000 0.289 37 L C 0.962 177.865 176.870 0.054 0.000 1.033 37 L CA 0.044 54.835 54.840 -0.082 0.000 0.814 37 L CB 1.380 43.317 42.059 -0.204 0.000 1.203 37 L HN 0.389 nan 8.230 nan 0.000 0.423 38 T N -2.657 112.034 114.554 0.229 0.000 2.910 38 T HA 0.243 4.593 4.350 0.001 0.000 0.287 38 T C 0.479 175.320 174.700 0.235 0.000 1.050 38 T CA -0.736 61.480 62.100 0.193 0.000 1.011 38 T CB 1.535 70.500 68.868 0.161 0.000 1.195 38 T HN 0.557 nan 8.240 nan 0.000 0.540 39 D N -0.752 119.731 120.400 0.138 0.000 2.352 39 D HA -0.040 4.601 4.640 0.001 0.000 0.232 39 D C 1.075 177.438 176.300 0.106 0.000 1.055 39 D CA 0.233 54.305 54.000 0.119 0.000 0.891 39 D CB -0.302 40.539 40.800 0.069 0.000 0.897 39 D HN 0.752 nan 8.370 nan 0.000 0.529 40 E N -0.532 119.724 120.200 0.095 0.000 2.204 40 E HA -0.111 4.239 4.350 0.001 0.000 0.195 40 E C 0.127 176.662 176.600 -0.109 0.000 0.990 40 E CA 0.503 56.878 56.400 -0.042 0.000 0.821 40 E CB -0.211 29.401 29.700 -0.146 0.000 0.750 40 E HN 0.333 nan 8.360 nan 0.000 0.477 41 F N 1.994 121.947 119.950 0.006 0.000 2.651 41 F HA 0.038 4.566 4.527 0.000 0.000 0.369 41 F C 1.299 177.104 175.800 0.008 0.000 1.187 41 F CA 0.117 58.120 58.000 0.005 0.000 1.335 41 F CB -0.300 38.700 39.000 0.000 0.000 1.707 41 F HN 0.051 nan 8.300 nan 0.000 0.637 42 E N -0.923 119.333 120.200 0.093 0.000 2.481 42 E HA -0.069 4.281 4.350 0.001 0.000 0.195 42 E C 0.908 177.548 176.600 0.067 0.000 1.047 42 E CA 0.617 57.060 56.400 0.071 0.000 0.867 42 E CB -0.022 29.697 29.700 0.033 0.000 0.858 42 E HN 0.588 nan 8.360 nan 0.000 0.513 43 E N 0.411 120.657 120.200 0.077 0.000 2.526 43 E HA 0.128 4.479 4.350 0.001 0.000 0.208 43 E C -0.355 176.303 176.600 0.096 0.000 0.997 43 E CA -0.422 56.020 56.400 0.070 0.000 0.961 43 E CB 0.614 30.343 29.700 0.048 0.000 1.030 43 E HN 0.101 nan 8.360 nan 0.000 0.483 44 L N 1.648 122.952 121.223 0.134 0.000 2.462 44 L HA 0.019 4.360 4.340 0.001 0.000 0.272 44 L C 0.639 177.572 176.870 0.105 0.000 1.166 44 L CA 1.001 55.922 54.840 0.135 0.000 0.880 44 L CB 0.525 42.679 42.059 0.160 0.000 1.142 44 L HN -0.021 nan 8.230 nan 0.000 0.473 45 E N 3.896 124.167 120.200 0.119 0.000 2.434 45 E HA 0.103 4.453 4.350 0.001 0.000 0.207 45 E C -0.929 175.793 176.600 0.204 0.000 0.929 45 E CA 0.031 56.510 56.400 0.132 0.000 1.001 45 E CB 0.779 30.548 29.700 0.116 0.000 1.016 45 E HN 0.427 nan 8.360 nan 0.000 0.502 46 F N 1.698 121.656 119.950 0.013 0.000 2.579 46 F HA 0.474 5.001 4.527 0.000 0.000 0.325 46 F C -1.895 173.899 175.800 -0.010 0.000 1.162 46 F CA -1.636 56.363 58.000 -0.001 0.000 0.946 46 F CB 1.299 40.292 39.000 -0.011 0.000 1.211 46 F HN -0.231 nan 8.300 nan 0.000 0.447 47 L N 5.422 126.438 121.223 -0.345 0.000 2.381 47 L HA 0.715 5.056 4.340 0.001 0.000 0.274 47 L C -1.267 175.315 176.870 -0.480 0.000 0.988 47 L CA -0.115 54.446 54.840 -0.465 0.000 0.824 47 L CB 1.906 43.825 42.059 -0.234 0.000 1.263 47 L HN 0.581 nan 8.230 nan 0.000 0.410 48 S N 2.265 117.629 115.700 -0.560 0.000 2.596 48 S HA 0.660 5.130 4.470 0.001 0.000 0.318 48 S C -0.125 174.366 174.600 -0.181 0.000 1.097 48 S CA 0.039 58.058 58.200 -0.301 0.000 1.080 48 S CB 0.608 63.628 63.200 -0.299 0.000 0.991 48 S HN 0.809 nan 8.310 nan 0.000 0.471 49 T N 3.157 117.651 114.554 -0.101 0.000 3.532 49 T HA 0.438 4.789 4.350 0.001 0.000 0.241 49 T C 0.039 174.718 174.700 -0.034 0.000 1.238 49 T CA -0.444 61.612 62.100 -0.073 0.000 1.405 49 T CB -0.849 67.975 68.868 -0.073 0.000 0.971 49 T HN 0.528 nan 8.240 nan 0.000 0.640 50 I N 2.773 123.331 120.570 -0.020 0.000 2.556 50 I HA 0.180 4.350 4.170 0.001 0.000 0.284 50 I C 1.205 177.320 176.117 -0.003 0.000 1.114 50 I CA -0.018 61.283 61.300 0.002 0.000 1.418 50 I CB 0.311 38.321 38.000 0.017 0.000 1.394 50 I HN 0.724 nan 8.210 nan 0.000 0.552 51 N N 4.437 123.138 118.700 0.001 0.000 2.738 51 N HA -0.150 4.590 4.740 0.001 0.000 0.249 51 N C 0.346 175.853 175.510 -0.006 0.000 1.047 51 N CA 0.491 53.541 53.050 -0.000 0.000 0.707 51 N CB -0.111 38.377 38.487 0.002 0.000 0.937 51 N HN 0.585 nan 8.380 nan 0.000 0.545 52 V N -2.296 117.612 119.914 -0.009 0.000 3.483 52 V HA 0.481 4.602 4.120 0.001 0.000 0.301 52 V C 1.530 177.618 176.094 -0.010 0.000 1.389 52 V CA 0.896 63.188 62.300 -0.013 0.000 1.101 52 V CB 0.356 32.166 31.823 -0.022 0.000 0.971 52 V HN 0.536 nan 8.190 nan 0.000 0.434 53 G N 1.031 109.827 108.800 -0.006 0.000 2.198 53 G HA2 -0.237 3.724 3.960 0.001 0.000 0.257 53 G HA3 -0.237 3.724 3.960 0.001 0.000 0.257 53 G C -0.037 174.859 174.900 -0.006 0.000 1.042 53 G CA 0.458 45.555 45.100 -0.005 0.000 0.791 53 G HN 0.566 nan 8.290 nan 0.000 0.502 54 L N -0.464 120.755 121.223 -0.007 0.000 2.485 54 L HA 0.277 4.618 4.340 0.001 0.000 0.275 54 L C 1.570 178.438 176.870 -0.004 0.000 1.207 54 L CA 1.202 56.037 54.840 -0.008 0.000 0.855 54 L CB 1.001 43.054 42.059 -0.010 0.000 1.114 54 L HN 0.255 nan 8.230 nan 0.000 0.485 55 T N 0.042 114.593 114.554 -0.005 0.000 2.969 55 T HA 0.073 4.424 4.350 0.001 0.000 0.258 55 T C -0.027 174.671 174.700 -0.003 0.000 0.962 55 T CA 0.096 62.194 62.100 -0.003 0.000 0.903 55 T CB 0.332 69.198 68.868 -0.003 0.000 1.177 55 T HN 0.534 nan 8.240 nan 0.000 0.511 56 S N 0.595 116.292 115.700 -0.005 0.000 2.548 56 S HA 0.431 4.901 4.470 0.001 0.000 0.278 56 S C -0.507 174.089 174.600 -0.007 0.000 1.150 56 S CA -0.744 57.454 58.200 -0.005 0.000 0.907 56 S CB 0.801 63.998 63.200 -0.004 0.000 1.108 56 S HN 0.371 nan 8.310 nan 0.000 0.459 57 I N 2.103 122.669 120.570 -0.006 0.000 3.914 57 I HA 0.540 4.710 4.170 0.001 0.000 0.333 57 I C 1.461 177.574 176.117 -0.007 0.000 1.449 57 I CA -0.211 61.084 61.300 -0.009 0.000 1.135 57 I CB 0.195 38.190 38.000 -0.007 0.000 1.073 57 I HN 0.505 nan 8.210 nan 0.000 0.401 58 A N 2.845 125.662 122.820 -0.005 0.000 2.019 58 A HA -0.169 4.152 4.320 0.001 0.000 0.219 58 A C 1.476 179.059 177.584 -0.002 0.000 1.164 58 A CA 1.704 53.740 52.037 -0.003 0.000 0.644 58 A CB -0.692 18.307 19.000 -0.002 0.000 0.805 58 A HN 0.744 nan 8.150 nan 0.000 0.449 59 N N 0.019 118.716 118.700 -0.005 0.000 2.671 59 N HA 0.187 4.927 4.740 0.001 0.000 0.303 59 N C -0.550 174.955 175.510 -0.009 0.000 1.351 59 N CA -0.284 52.763 53.050 -0.004 0.000 0.991 59 N CB -0.275 38.210 38.487 -0.003 0.000 1.307 59 N HN 0.320 nan 8.380 nan 0.000 0.512 60 L N 1.519 122.736 121.223 -0.009 0.000 2.410 60 L HA 0.321 4.661 4.340 0.001 0.000 0.273 60 L C -1.836 175.033 176.870 -0.002 0.000 1.152 60 L CA -0.971 53.861 54.840 -0.014 0.000 0.855 60 L CB 1.071 43.123 42.059 -0.012 0.000 1.129 60 L HN 0.166 nan 8.230 nan 0.000 0.463 61 P HA 0.103 nan 4.420 nan 0.000 0.277 61 P C -1.130 176.185 177.300 0.026 0.000 1.271 61 P CA -0.765 62.347 63.100 0.021 0.000 0.795 61 P CB 0.798 32.522 31.700 0.040 0.000 1.101 62 K N 1.064 121.485 120.400 0.036 0.000 2.402 62 K HA 0.198 4.518 4.320 0.001 0.000 0.285 62 K C -0.572 176.058 176.600 0.050 0.000 1.054 62 K CA 0.075 56.384 56.287 0.037 0.000 1.001 62 K CB -0.593 31.928 32.500 0.035 0.000 0.946 62 K HN 0.388 nan 8.250 nan 0.000 0.473 63 L N 5.109 126.358 121.223 0.044 0.000 2.470 63 L HA 0.187 4.528 4.340 0.001 0.000 0.253 63 L C 0.352 177.252 176.870 0.050 0.000 1.163 63 L CA -0.548 54.324 54.840 0.054 0.000 0.932 63 L CB 0.953 43.036 42.059 0.040 0.000 1.213 63 L HN 0.640 nan 8.230 nan 0.000 0.485 64 N N 0.821 119.551 118.700 0.050 0.000 2.459 64 N HA -0.054 4.687 4.740 0.001 0.000 0.181 64 N C 1.156 176.694 175.510 0.047 0.000 1.046 64 N CA 1.115 54.191 53.050 0.043 0.000 0.904 64 N CB 0.295 38.805 38.487 0.038 0.000 0.964 64 N HN 0.396 nan 8.380 nan 0.000 0.444 65 K N -0.441 119.992 120.400 0.056 0.000 2.358 65 K HA 0.131 4.452 4.320 0.001 0.000 0.200 65 K C -0.411 176.230 176.600 0.069 0.000 1.030 65 K CA -0.364 55.958 56.287 0.059 0.000 1.097 65 K CB 0.573 33.109 32.500 0.059 0.000 0.862 65 K HN 0.060 nan 8.250 nan 0.000 0.534 66 L N 1.796 123.059 121.223 0.068 0.000 2.477 66 L HA -0.036 4.305 4.340 0.001 0.000 0.272 66 L C 0.756 177.677 176.870 0.085 0.000 1.157 66 L CA 0.881 55.766 54.840 0.076 0.000 0.889 66 L CB 0.514 42.607 42.059 0.057 0.000 1.158 66 L HN -0.057 nan 8.230 nan 0.000 0.473 67 K N 2.744 123.210 120.400 0.110 0.000 2.424 67 K HA 0.202 4.523 4.320 0.001 0.000 0.198 67 K C -0.187 176.513 176.600 0.168 0.000 1.190 67 K CA 0.090 56.452 56.287 0.125 0.000 0.935 67 K CB 0.497 33.065 32.500 0.113 0.000 1.087 67 K HN 0.435 nan 8.250 nan 0.000 0.524 68 K N 1.509 122.020 120.400 0.185 0.000 2.463 68 K HA 0.336 4.656 4.320 0.001 0.000 0.255 68 K C -1.667 175.087 176.600 0.256 0.000 0.942 68 K CA -0.425 55.998 56.287 0.228 0.000 0.814 68 K CB 1.175 33.767 32.500 0.153 0.000 1.122 68 K HN -0.071 nan 8.250 nan 0.000 0.425 69 L N 4.005 125.341 121.223 0.188 0.000 2.316 69 L HA 0.387 4.728 4.340 0.001 0.000 0.280 69 L C -0.811 176.137 176.870 0.130 0.000 1.006 69 L CA -0.532 54.381 54.840 0.121 0.000 0.836 69 L CB 1.491 43.592 42.059 0.071 0.000 1.221 69 L HN 0.725 nan 8.230 nan 0.000 0.418 70 E N 6.155 126.427 120.200 0.120 0.000 2.035 70 E HA 0.250 4.600 4.350 0.001 0.000 0.271 70 E C -0.130 176.502 176.600 0.053 0.000 0.953 70 E CA -0.206 56.266 56.400 0.120 0.000 0.777 70 E CB 1.428 31.235 29.700 0.178 0.000 1.104 70 E HN 0.634 nan 8.360 nan 0.000 0.408 71 L N 1.890 123.146 121.223 0.055 0.000 3.066 71 L HA 0.185 4.525 4.340 0.001 0.000 0.265 71 L C 0.549 177.443 176.870 0.040 0.000 1.232 71 L CA -0.168 54.691 54.840 0.032 0.000 1.031 71 L CB 0.596 42.669 42.059 0.024 0.000 1.379 71 L HN 0.150 nan 8.230 nan 0.000 0.563 72 S N 0.667 116.402 115.700 0.058 0.000 2.558 72 S HA -0.037 4.433 4.470 0.001 0.000 0.287 72 S C 0.395 175.019 174.600 0.040 0.000 1.321 72 S CA 0.168 58.405 58.200 0.063 0.000 1.048 72 S CB 0.204 63.448 63.200 0.074 0.000 0.844 72 S HN 0.450 nan 8.310 nan 0.000 0.512 73 D N 1.222 121.646 120.400 0.040 0.000 2.746 73 D HA -0.130 4.511 4.640 0.001 0.000 0.236 73 D C -0.183 176.127 176.300 0.016 0.000 1.129 73 D CA 0.826 54.841 54.000 0.025 0.000 0.691 73 D CB -1.321 39.490 40.800 0.019 0.000 1.077 73 D HN 0.464 nan 8.370 nan 0.000 0.432 74 N N -0.310 118.400 118.700 0.017 0.000 3.100 74 N HA 0.420 5.160 4.740 0.001 0.000 0.344 74 N C 0.528 176.044 175.510 0.009 0.000 1.413 74 N CA -0.619 52.437 53.050 0.009 0.000 0.752 74 N CB 1.060 39.551 38.487 0.006 0.000 1.519 74 N HN -0.045 nan 8.380 nan 0.000 0.620 75 R N 0.510 121.013 120.500 0.005 0.000 2.748 75 R HA 0.316 4.656 4.340 0.001 0.000 0.395 75 R C -0.595 175.707 176.300 0.003 0.000 1.128 75 R CA -0.236 55.867 56.100 0.004 0.000 1.042 75 R CB 0.387 30.688 30.300 0.002 0.000 1.392 75 R HN 0.192 nan 8.270 nan 0.000 0.582 76 V N 1.971 121.887 119.914 0.005 0.000 2.529 76 V HA -0.034 4.086 4.120 0.001 0.000 0.292 76 V C 1.260 177.356 176.094 0.004 0.000 1.028 76 V CA 0.696 62.998 62.300 0.004 0.000 1.074 76 V CB 1.401 33.227 31.823 0.005 0.000 0.958 76 V HN 0.454 nan 8.190 nan 0.000 0.481 77 S N 2.012 117.713 115.700 0.002 0.000 2.701 77 S HA 0.628 5.099 4.470 0.001 0.000 0.242 77 S C 0.429 175.030 174.600 0.001 0.000 1.025 77 S CA 0.145 58.346 58.200 0.002 0.000 1.016 77 S CB 0.771 63.972 63.200 0.000 0.000 0.977 77 S HN 1.359 nan 8.310 nan 0.000 0.546 78 G N -0.074 108.727 108.800 0.002 0.000 2.344 78 G HA2 0.457 4.417 3.960 0.001 0.000 0.282 78 G HA3 0.457 4.417 3.960 0.001 0.000 0.282 78 G C 0.301 175.202 174.900 0.001 0.000 1.281 78 G CA -0.024 45.077 45.100 0.001 0.000 0.877 78 G HN 1.268 nan 8.290 nan 0.000 0.494 79 G N -0.987 107.813 108.800 0.001 0.000 2.258 79 G HA2 -0.181 3.780 3.960 0.001 0.000 0.274 79 G HA3 -0.181 3.780 3.960 0.001 0.000 0.274 79 G C 1.082 175.983 174.900 0.001 0.000 1.021 79 G CA 0.995 46.096 45.100 0.001 0.000 0.798 79 G HN 1.259 nan 8.290 nan 0.000 0.507 80 L N 0.412 121.636 121.223 0.002 0.000 2.610 80 L HA 0.051 4.392 4.340 0.001 0.000 0.232 80 L C 2.676 179.548 176.870 0.002 0.000 1.149 80 L CA 1.031 55.873 54.840 0.002 0.000 0.872 80 L CB -0.249 41.811 42.059 0.002 0.000 0.992 80 L HN 0.590 nan 8.230 nan 0.000 0.447 81 E N 0.318 120.519 120.200 0.002 0.000 2.333 81 E HA -0.144 4.207 4.350 0.001 0.000 0.198 81 E C 1.931 178.533 176.600 0.004 0.000 1.007 81 E CA 1.112 57.513 56.400 0.002 0.000 0.845 81 E CB -0.411 29.290 29.700 0.002 0.000 0.766 81 E HN 0.387 nan 8.360 nan 0.000 0.507 82 V N 1.818 121.735 119.914 0.004 0.000 2.490 82 V HA -0.237 3.883 4.120 0.001 0.000 0.250 82 V C 2.547 178.645 176.094 0.006 0.000 1.061 82 V CA 1.344 63.646 62.300 0.005 0.000 1.064 82 V CB -0.569 31.256 31.823 0.003 0.000 0.670 82 V HN 0.246 nan 8.190 nan 0.000 0.461 83 L N 0.090 121.317 121.223 0.007 0.000 2.056 83 L HA -0.111 4.229 4.340 0.001 0.000 0.207 83 L C 2.736 179.614 176.870 0.012 0.000 1.078 83 L CA 1.545 56.391 54.840 0.010 0.000 0.749 83 L CB -0.808 41.258 42.059 0.011 0.000 0.901 83 L HN 0.363 nan 8.230 nan 0.000 0.433 84 A N -0.047 122.779 122.820 0.010 0.000 2.019 84 A HA -0.197 4.123 4.320 0.001 0.000 0.219 84 A C 2.102 179.692 177.584 0.011 0.000 1.164 84 A CA 1.551 53.595 52.037 0.010 0.000 0.644 84 A CB -0.311 18.693 19.000 0.007 0.000 0.805 84 A HN 0.481 nan 8.150 nan 0.000 0.449 85 E N -0.715 119.491 120.200 0.011 0.000 2.086 85 E HA -0.065 4.285 4.350 0.001 0.000 0.190 85 E C 1.673 178.281 176.600 0.014 0.000 0.975 85 E CA 0.900 57.307 56.400 0.011 0.000 0.813 85 E CB 0.033 29.738 29.700 0.009 0.000 0.768 85 E HN 0.289 nan 8.360 nan 0.000 0.457 86 K N -0.139 120.270 120.400 0.014 0.000 2.313 86 K HA 0.118 4.439 4.320 0.001 0.000 0.197 86 K C 0.841 177.454 176.600 0.021 0.000 1.061 86 K CA 0.481 56.778 56.287 0.017 0.000 0.980 86 K CB 0.856 33.363 32.500 0.013 0.000 0.888 86 K HN 0.219 nan 8.250 nan 0.000 0.502 87 C N 1.411 120.724 119.300 0.021 0.000 3.335 87 C HA 0.425 4.886 4.460 0.001 0.000 0.217 87 C C -1.636 173.371 174.990 0.028 0.000 1.330 87 C CA -1.726 57.309 59.018 0.028 0.000 1.470 87 C CB 0.777 28.535 27.740 0.030 0.000 1.806 87 C HN 0.067 nan 8.230 nan 0.000 0.468 88 P HA -0.079 nan 4.420 nan 0.000 0.226 88 P C 0.770 178.086 177.300 0.027 0.000 1.153 88 P CA 1.371 64.485 63.100 0.023 0.000 0.777 88 P CB 0.180 31.892 31.700 0.020 0.000 0.794 89 N N -0.483 118.237 118.700 0.034 0.000 2.270 89 N HA 0.058 4.798 4.740 0.001 0.000 0.198 89 N C 0.534 176.074 175.510 0.049 0.000 1.117 89 N CA -0.299 52.774 53.050 0.039 0.000 0.845 89 N CB -0.126 38.386 38.487 0.041 0.000 0.980 89 N HN 0.146 nan 8.380 nan 0.000 0.486 90 L N 1.934 123.187 121.223 0.050 0.000 2.578 90 L HA -0.063 4.278 4.340 0.001 0.000 0.279 90 L C 1.582 178.486 176.870 0.056 0.000 1.227 90 L CA 0.926 55.804 54.840 0.064 0.000 0.900 90 L CB 0.583 42.675 42.059 0.054 0.000 1.144 90 L HN 0.176 nan 8.230 nan 0.000 0.496 91 T N -0.513 114.093 114.554 0.086 0.000 2.964 91 T HA 0.246 4.597 4.350 0.001 0.000 0.249 91 T C 0.272 174.903 174.700 -0.115 0.000 1.000 91 T CA -0.020 62.096 62.100 0.025 0.000 0.992 91 T CB -0.081 68.841 68.868 0.091 0.000 1.087 91 T HN 0.562 nan 8.240 nan 0.000 0.489 92 H N 0.453 119.551 119.070 0.046 0.000 2.658 92 H HA 0.739 5.296 4.556 0.001 0.000 0.337 92 H C -1.525 173.836 175.328 0.056 0.000 1.009 92 H CA -0.836 55.240 56.048 0.047 0.000 1.231 92 H CB 1.827 31.608 29.762 0.032 0.000 1.508 92 H HN 0.143 nan 8.280 nan 0.000 0.517 93 L N 3.010 124.309 121.223 0.127 0.000 2.381 93 L HA 0.499 4.839 4.340 0.001 0.000 0.274 93 L C -1.030 175.899 176.870 0.099 0.000 0.988 93 L CA -0.554 54.345 54.840 0.100 0.000 0.824 93 L CB 1.517 43.607 42.059 0.052 0.000 1.263 93 L HN 0.581 nan 8.230 nan 0.000 0.410 94 N N 4.919 123.685 118.700 0.109 0.000 2.511 94 N HA 0.374 5.115 4.740 0.001 0.000 0.249 94 N C -0.524 175.039 175.510 0.090 0.000 0.971 94 N CA -0.188 52.930 53.050 0.114 0.000 0.938 94 N CB 0.964 39.538 38.487 0.144 0.000 1.131 94 N HN 0.783 nan 8.380 nan 0.000 0.505 95 L N 1.345 122.612 121.223 0.075 0.000 3.014 95 L HA 0.298 4.638 4.340 0.001 0.000 0.263 95 L C 0.287 177.202 176.870 0.074 0.000 1.207 95 L CA -0.169 54.707 54.840 0.059 0.000 1.017 95 L CB 0.177 42.258 42.059 0.035 0.000 1.360 95 L HN 0.327 nan 8.230 nan 0.000 0.560 96 S N 0.502 116.276 115.700 0.124 0.000 2.558 96 S HA 0.190 4.660 4.470 0.001 0.000 0.291 96 S C 1.356 176.022 174.600 0.111 0.000 1.306 96 S CA 0.769 59.072 58.200 0.171 0.000 1.056 96 S CB 0.651 64.036 63.200 0.308 0.000 0.836 96 S HN 0.665 nan 8.310 nan 0.000 0.504 97 G N 2.522 111.379 108.800 0.095 0.000 2.155 97 G HA2 -0.245 3.715 3.960 0.001 0.000 0.257 97 G HA3 -0.245 3.715 3.960 0.001 0.000 0.257 97 G C 0.069 174.990 174.900 0.037 0.000 0.983 97 G CA -0.030 45.105 45.100 0.058 0.000 0.676 97 G HN 0.651 nan 8.290 nan 0.000 0.528 98 N N -0.311 118.410 118.700 0.034 0.000 2.491 98 N HA 0.340 5.081 4.740 0.001 0.000 0.279 98 N C 0.262 175.779 175.510 0.011 0.000 1.236 98 N CA -0.492 52.571 53.050 0.021 0.000 0.982 98 N CB 0.425 38.925 38.487 0.022 0.000 1.194 98 N HN -0.042 nan 8.380 nan 0.000 0.582 99 K N 1.690 122.094 120.400 0.007 0.000 3.141 99 K HA 0.272 4.592 4.320 0.001 0.000 0.248 99 K C -0.431 176.169 176.600 -0.000 0.000 1.282 99 K CA -0.249 56.039 56.287 0.001 0.000 1.251 99 K CB -0.267 32.233 32.500 0.001 0.000 1.533 99 K HN 0.345 nan 8.250 nan 0.000 0.409 100 I N 2.049 122.619 120.570 -0.000 0.000 2.294 100 I HA 0.070 4.240 4.170 0.001 0.000 0.295 100 I C 1.079 177.191 176.117 -0.009 0.000 1.098 100 I CA 0.161 61.461 61.300 -0.001 0.000 1.277 100 I CB 0.489 38.491 38.000 0.003 0.000 1.434 100 I HN 0.094 nan 8.210 nan 0.000 0.498 101 K N 3.120 123.516 120.400 -0.006 0.000 2.352 101 K HA 0.047 4.368 4.320 0.001 0.000 0.194 101 K C -0.246 176.350 176.600 -0.007 0.000 1.038 101 K CA 0.324 56.605 56.287 -0.011 0.000 1.023 101 K CB 0.414 32.909 32.500 -0.008 0.000 0.840 101 K HN 0.736 nan 8.250 nan 0.000 0.519 102 D N -2.123 118.278 120.400 0.002 0.000 2.692 102 D HA 0.059 4.699 4.640 0.001 0.000 0.303 102 D C 0.485 176.795 176.300 0.017 0.000 1.278 102 D CA -0.755 53.251 54.000 0.010 0.000 0.852 102 D CB 0.225 41.028 40.800 0.006 0.000 1.375 102 D HN -0.230 nan 8.370 nan 0.000 0.453 103 L N 0.076 121.311 121.223 0.020 0.000 2.109 103 L HA -0.077 4.264 4.340 0.001 0.000 0.207 103 L C 2.361 179.234 176.870 0.004 0.000 1.086 103 L CA 1.611 56.460 54.840 0.015 0.000 0.760 103 L CB -0.504 41.563 42.059 0.013 0.000 0.910 103 L HN 0.602 nan 8.230 nan 0.000 0.437 104 S N -0.884 114.818 115.700 0.004 0.000 2.423 104 S HA -0.193 4.278 4.470 0.001 0.000 0.231 104 S C 2.056 176.656 174.600 0.000 0.000 1.014 104 S CA 1.547 59.748 58.200 0.001 0.000 0.965 104 S CB -0.581 62.620 63.200 0.001 0.000 0.785 104 S HN 0.564 nan 8.310 nan 0.000 0.495 105 T N 0.843 115.398 114.554 0.002 0.000 3.023 105 T HA 0.103 4.454 4.350 0.001 0.000 0.266 105 T C 1.692 176.391 174.700 -0.001 0.000 1.093 105 T CA 0.769 62.869 62.100 0.001 0.000 1.129 105 T CB -0.805 68.064 68.868 0.002 0.000 0.899 105 T HN 0.739 nan 8.240 nan 0.000 0.491 106 I N -1.754 118.815 120.570 -0.002 0.000 3.728 106 I HA 0.367 4.538 4.170 0.001 0.000 0.307 106 I C 2.272 178.380 176.117 -0.015 0.000 1.276 106 I CA 0.121 61.416 61.300 -0.009 0.000 1.285 106 I CB -0.343 37.649 38.000 -0.013 0.000 1.038 106 I HN 0.074 nan 8.210 nan 0.000 0.445 107 E N 2.539 122.732 120.200 -0.011 0.000 2.130 107 E HA -0.179 4.171 4.350 0.001 0.000 0.196 107 E C -0.498 176.096 176.600 -0.010 0.000 0.998 107 E CA 1.708 58.101 56.400 -0.011 0.000 0.806 107 E CB -0.944 28.752 29.700 -0.007 0.000 0.738 107 E HN 0.421 nan 8.360 nan 0.000 0.459 108 P HA -0.114 nan 4.420 nan 0.000 0.223 108 P C 1.056 178.353 177.300 -0.005 0.000 1.144 108 P CA 0.866 63.964 63.100 -0.004 0.000 0.783 108 P CB -0.151 31.548 31.700 -0.002 0.000 0.771 109 L N -0.165 121.052 121.223 -0.010 0.000 2.551 109 L HA -0.059 4.281 4.340 0.001 0.000 0.228 109 L C 2.200 179.063 176.870 -0.013 0.000 1.153 109 L CA 0.874 55.707 54.840 -0.012 0.000 0.851 109 L CB -0.881 41.166 42.059 -0.020 0.000 0.959 109 L HN 0.154 nan 8.230 nan 0.000 0.451 110 K N 0.366 120.759 120.400 -0.012 0.000 2.365 110 K HA -0.105 4.215 4.320 0.001 0.000 0.199 110 K C 1.469 178.066 176.600 -0.004 0.000 1.045 110 K CA 0.854 57.136 56.287 -0.010 0.000 0.962 110 K CB -0.070 32.425 32.500 -0.009 0.000 0.759 110 K HN 0.261 nan 8.250 nan 0.000 0.469 111 K N 0.963 121.362 120.400 -0.002 0.000 2.426 111 K HA 0.144 4.464 4.320 0.001 0.000 0.193 111 K C 0.174 176.776 176.600 0.004 0.000 1.028 111 K CA 0.059 56.347 56.287 0.001 0.000 1.047 111 K CB 0.168 32.669 32.500 0.002 0.000 0.821 111 K HN 0.163 nan 8.250 nan 0.000 0.513 112 L N 2.669 123.893 121.223 0.002 0.000 2.404 112 L HA 0.062 4.402 4.340 0.001 0.000 0.277 112 L C 1.185 178.058 176.870 0.004 0.000 1.184 112 L CA -0.160 54.684 54.840 0.005 0.000 1.013 112 L CB 0.099 42.161 42.059 0.005 0.000 1.318 112 L HN 0.147 nan 8.230 nan 0.000 0.435 113 E N 0.943 121.147 120.200 0.007 0.000 2.209 113 E HA -0.180 4.170 4.350 0.001 0.000 0.196 113 E C 0.681 177.285 176.600 0.008 0.000 0.993 113 E CA 0.970 57.374 56.400 0.007 0.000 0.819 113 E CB 0.111 29.816 29.700 0.009 0.000 0.745 113 E HN 0.665 nan 8.360 nan 0.000 0.477 114 N N 0.719 119.425 118.700 0.010 0.000 2.236 114 N HA 0.036 4.777 4.740 0.001 0.000 0.196 114 N C 0.164 175.674 175.510 0.000 0.000 1.114 114 N CA -0.096 52.961 53.050 0.011 0.000 0.859 114 N CB 0.383 38.883 38.487 0.021 0.000 0.982 114 N HN 0.074 nan 8.380 nan 0.000 0.493 115 L N 1.919 123.138 121.223 -0.006 0.000 2.534 115 L HA -0.016 4.324 4.340 0.001 0.000 0.271 115 L C 1.360 178.207 176.870 -0.037 0.000 1.178 115 L CA 0.751 55.577 54.840 -0.025 0.000 0.907 115 L CB 0.567 42.614 42.059 -0.019 0.000 1.164 115 L HN -0.009 nan 8.230 nan 0.000 0.482 116 K N 1.975 122.322 120.400 -0.090 0.000 2.387 116 K HA 0.187 4.507 4.320 0.001 0.000 0.197 116 K C -0.013 176.557 176.600 -0.050 0.000 1.127 116 K CA 0.152 56.396 56.287 -0.072 0.000 0.950 116 K CB 0.565 32.995 32.500 -0.115 0.000 1.017 116 K HN 0.550 nan 8.250 nan 0.000 0.519 117 S N 0.862 116.462 115.700 -0.167 0.000 2.672 117 S HA 0.509 4.980 4.470 0.001 0.000 0.291 117 S C -1.902 172.675 174.600 -0.037 0.000 1.145 117 S CA -0.845 57.309 58.200 -0.075 0.000 1.013 117 S CB 1.143 64.214 63.200 -0.214 0.000 1.017 117 S HN 0.207 nan 8.310 nan 0.000 0.487 118 L N 4.432 125.650 121.223 -0.009 0.000 2.385 118 L HA 0.699 5.040 4.340 0.001 0.000 0.273 118 L C -1.407 175.441 176.870 -0.037 0.000 0.990 118 L CA -0.118 54.707 54.840 -0.025 0.000 0.821 118 L CB 1.949 43.963 42.059 -0.075 0.000 1.279 118 L HN 0.609 nan 8.230 nan 0.000 0.412 119 D N 5.526 125.915 120.400 -0.018 0.000 2.278 119 D HA 0.444 5.084 4.640 0.001 0.000 0.245 119 D C -0.106 176.145 176.300 -0.082 0.000 1.052 119 D CA -0.053 53.889 54.000 -0.097 0.000 0.834 119 D CB 2.417 43.244 40.800 0.045 0.000 1.194 119 D HN 0.560 nan 8.370 nan 0.000 0.481 120 L N 2.138 123.247 121.223 -0.190 0.000 3.366 120 L HA 0.259 4.599 4.340 0.001 0.000 0.304 120 L C 0.053 176.888 176.870 -0.059 0.000 1.292 120 L CA -0.419 54.381 54.840 -0.067 0.000 1.012 120 L CB 0.165 42.223 42.059 -0.002 0.000 1.414 120 L HN 0.245 nan 8.230 nan 0.000 0.603 121 F N 1.563 121.540 119.950 0.044 0.000 2.635 121 F HA -0.087 4.440 4.527 0.001 0.000 0.379 121 F C 1.367 177.161 175.800 -0.010 0.000 1.094 121 F CA 0.656 58.667 58.000 0.018 0.000 1.300 121 F CB 0.128 39.150 39.000 0.036 0.000 1.035 121 F HN 0.274 nan 8.300 nan 0.000 0.581 122 N N -0.252 118.548 118.700 0.167 0.000 2.828 122 N HA -0.219 4.521 4.740 0.001 0.000 0.248 122 N C -0.827 174.697 175.510 0.023 0.000 1.044 122 N CA 0.565 53.660 53.050 0.074 0.000 0.851 122 N CB -1.561 36.975 38.487 0.082 0.000 1.136 122 N HN 0.439 nan 8.380 nan 0.000 0.572 123 C N 0.824 120.119 119.300 -0.009 0.000 2.405 123 C HA 0.174 4.635 4.460 0.001 0.000 0.365 123 C C 2.189 177.131 174.990 -0.079 0.000 1.233 123 C CA -0.778 58.219 59.018 -0.035 0.000 2.230 123 C CB 1.532 29.252 27.740 -0.034 0.000 2.443 123 C HN 0.285 nan 8.230 nan 0.000 0.556 124 E N 0.776 120.941 120.200 -0.058 0.000 2.097 124 E HA -0.171 4.179 4.350 0.001 0.000 0.196 124 E C 2.040 178.581 176.600 -0.099 0.000 1.000 124 E CA 1.374 57.735 56.400 -0.064 0.000 0.804 124 E CB 0.005 29.683 29.700 -0.036 0.000 0.740 124 E HN 0.643 nan 8.360 nan 0.000 0.454 125 V N 0.880 120.737 119.914 -0.095 0.000 2.568 125 V HA -0.251 3.869 4.120 0.001 0.000 0.253 125 V C 2.148 178.072 176.094 -0.282 0.000 1.072 125 V CA 2.339 64.584 62.300 -0.092 0.000 1.084 125 V CB -0.594 31.225 31.823 -0.005 0.000 0.676 125 V HN 0.289 nan 8.190 nan 0.000 0.469 126 T N 0.777 115.027 114.554 -0.507 0.000 2.822 126 T HA -0.171 4.180 4.350 0.001 0.000 0.270 126 T C 1.562 175.949 174.700 -0.521 0.000 1.064 126 T CA 1.722 63.277 62.100 -0.909 0.000 1.131 126 T CB -0.442 68.105 68.868 -0.535 0.000 0.858 126 T HN 0.596 nan 8.240 nan 0.000 0.483 127 N N 0.694 119.242 118.700 -0.252 0.000 2.494 127 N HA 0.038 4.778 4.740 0.001 0.000 0.182 127 N C 0.121 175.594 175.510 -0.062 0.000 1.076 127 N CA 0.100 53.077 53.050 -0.123 0.000 0.908 127 N CB -0.188 38.253 38.487 -0.078 0.000 0.967 127 N HN 0.286 nan 8.380 nan 0.000 0.449 128 L N 2.292 123.489 121.223 -0.043 0.000 2.490 128 L HA -0.006 4.335 4.340 0.001 0.000 0.274 128 L C 0.360 177.272 176.870 0.071 0.000 1.201 128 L CA 0.080 54.943 54.840 0.038 0.000 0.869 128 L CB -0.057 42.060 42.059 0.098 0.000 1.123 128 L HN -0.015 nan 8.230 nan 0.000 0.484 129 N N 3.542 122.272 118.700 0.049 0.000 2.293 129 N HA -0.071 4.670 4.740 0.001 0.000 0.253 129 N C 0.104 175.658 175.510 0.073 0.000 1.248 129 N CA 0.421 53.502 53.050 0.051 0.000 0.845 129 N CB -0.024 38.482 38.487 0.032 0.000 1.073 129 N HN 0.492 nan 8.380 nan 0.000 0.464 130 D N 0.121 120.563 120.400 0.071 0.000 2.772 130 D HA -0.281 4.359 4.640 0.001 0.000 0.233 130 D C 0.751 177.097 176.300 0.076 0.000 1.143 130 D CA 0.451 54.487 54.000 0.059 0.000 0.700 130 D CB -1.383 39.438 40.800 0.035 0.000 1.076 130 D HN 0.699 nan 8.370 nan 0.000 0.430 131 Y N 0.949 121.245 120.300 -0.007 0.000 2.097 131 Y HA -0.231 4.320 4.550 0.001 0.000 0.282 131 Y C 2.285 178.168 175.900 -0.028 0.000 1.152 131 Y CA 2.218 60.304 58.100 -0.023 0.000 1.136 131 Y CB -0.104 38.336 38.460 -0.033 0.000 0.975 131 Y HN 0.055 nan 8.280 nan 0.000 0.498 132 R N 0.215 120.466 120.500 -0.416 0.000 2.066 132 R HA -0.175 4.166 4.340 0.001 0.000 0.232 132 R C 2.365 178.618 176.300 -0.077 0.000 1.131 132 R CA 1.603 57.468 56.100 -0.392 0.000 0.955 132 R CB -0.541 29.713 30.300 -0.076 0.000 0.851 132 R HN 0.531 nan 8.270 nan 0.000 0.432 133 E N 0.898 121.097 120.200 -0.001 0.000 2.070 133 E HA -0.215 4.136 4.350 0.001 0.000 0.197 133 E C 1.655 178.264 176.600 0.015 0.000 1.004 133 E CA 1.299 57.725 56.400 0.044 0.000 0.805 133 E CB 0.062 29.775 29.700 0.021 0.000 0.744 133 E HN 0.278 nan 8.360 nan 0.000 0.451 134 N N 0.038 118.714 118.700 -0.039 0.000 2.142 134 N HA -0.128 4.613 4.740 0.001 0.000 0.186 134 N C 1.974 177.430 175.510 -0.090 0.000 1.023 134 N CA 1.208 54.233 53.050 -0.041 0.000 0.852 134 N CB -0.191 38.287 38.487 -0.015 0.000 0.998 134 N HN 0.079 nan 8.380 nan 0.000 0.424 135 V N 0.950 120.732 119.914 -0.221 0.000 2.343 135 V HA -0.183 3.937 4.120 0.001 0.000 0.247 135 V C 1.931 177.834 176.094 -0.319 0.000 1.051 135 V CA 1.382 63.488 62.300 -0.323 0.000 1.036 135 V CB -0.733 30.752 31.823 -0.563 0.000 0.654 135 V HN 0.146 nan 8.190 nan 0.000 0.451 136 F N 0.351 120.210 119.950 -0.152 0.000 2.171 136 F HA -0.158 4.369 4.527 0.000 0.000 0.300 136 F C 2.415 178.167 175.800 -0.079 0.000 1.090 136 F CA 1.563 59.496 58.000 -0.111 0.000 1.293 136 F CB -0.298 38.633 39.000 -0.115 0.000 1.013 136 F HN 0.048 nan 8.300 nan 0.000 0.486 137 K N -0.101 120.353 120.400 0.090 0.000 2.057 137 K HA -0.183 4.137 4.320 0.001 0.000 0.207 137 K C 1.917 178.526 176.600 0.014 0.000 1.049 137 K CA 1.246 57.557 56.287 0.040 0.000 0.931 137 K CB -0.436 32.075 32.500 0.018 0.000 0.714 137 K HN 0.159 nan 8.250 nan 0.000 0.440 138 L N 0.588 121.803 121.223 -0.014 0.000 2.109 138 L HA -0.016 4.324 4.340 0.001 0.000 0.207 138 L C 0.469 177.324 176.870 -0.026 0.000 1.086 138 L CA 1.469 56.294 54.840 -0.025 0.000 0.760 138 L CB 0.202 42.236 42.059 -0.042 0.000 0.910 138 L HN 0.037 nan 8.230 nan 0.000 0.437 139 L N 1.032 122.232 121.223 -0.038 0.000 2.502 139 L HA 0.321 4.661 4.340 0.001 0.000 0.247 139 L C -1.652 175.232 176.870 0.023 0.000 1.180 139 L CA -1.088 53.734 54.840 -0.030 0.000 0.956 139 L CB 0.738 42.750 42.059 -0.078 0.000 1.282 139 L HN -0.050 nan 8.230 nan 0.000 0.470 140 P HA -0.180 nan 4.420 nan 0.000 0.230 140 P C 1.115 178.449 177.300 0.056 0.000 1.158 140 P CA 0.865 64.002 63.100 0.062 0.000 0.769 140 P CB 0.302 32.019 31.700 0.029 0.000 0.807 141 Q N -0.381 119.442 119.800 0.038 0.000 2.378 141 Q HA -0.023 4.318 4.340 0.001 0.000 0.205 141 Q C 0.750 176.775 176.000 0.041 0.000 0.954 141 Q CA 0.211 56.030 55.803 0.027 0.000 0.901 141 Q CB -0.864 27.881 28.738 0.012 0.000 0.981 141 Q HN 0.198 nan 8.270 nan 0.000 0.483 142 L N 2.278 123.544 121.223 0.071 0.000 2.456 142 L HA 0.041 4.381 4.340 0.001 0.000 0.272 142 L C 0.829 177.810 176.870 0.185 0.000 1.189 142 L CA 0.898 55.798 54.840 0.100 0.000 0.846 142 L CB 1.135 43.212 42.059 0.030 0.000 1.111 142 L HN 0.059 nan 8.230 nan 0.000 0.475 143 T N 2.616 117.238 114.554 0.113 0.000 3.045 143 T HA 0.160 4.511 4.350 0.001 0.000 0.239 143 T C -0.424 174.219 174.700 -0.096 0.000 1.008 143 T CA 0.644 62.718 62.100 -0.042 0.000 1.143 143 T CB -0.059 68.730 68.868 -0.132 0.000 0.894 143 T HN 0.286 nan 8.240 nan 0.000 0.451 144 Y N 1.125 121.520 120.300 0.159 0.000 2.335 144 Y HA 0.649 5.200 4.550 0.001 0.000 0.338 144 Y C -0.624 175.337 175.900 0.102 0.000 0.977 144 Y CA -1.437 56.759 58.100 0.160 0.000 1.114 144 Y CB 1.324 39.830 38.460 0.077 0.000 1.182 144 Y HN 0.032 nan 8.280 nan 0.000 0.463 145 L N 4.374 125.756 121.223 0.264 0.000 2.356 145 L HA 0.518 4.859 4.340 0.001 0.000 0.277 145 L C -0.488 176.426 176.870 0.073 0.000 0.996 145 L CA -0.543 54.299 54.840 0.003 0.000 0.822 145 L CB 1.173 43.011 42.059 -0.368 0.000 1.256 145 L HN 0.710 nan 8.230 nan 0.000 0.413 146 D N 4.502 124.856 120.400 -0.077 0.000 2.701 146 D HA -0.195 4.445 4.640 0.001 0.000 0.235 146 D C 1.093 177.495 176.300 0.170 0.000 1.155 146 D CA 1.591 55.418 54.000 -0.288 0.000 0.649 146 D CB -1.168 39.374 40.800 -0.430 0.000 1.050 146 D HN 1.273 nan 8.370 nan 0.000 0.425 147 G N -1.662 107.282 108.800 0.240 0.000 2.217 147 G HA2 -0.349 3.611 3.960 0.001 0.000 0.246 147 G HA3 -0.349 3.611 3.960 0.001 0.000 0.246 147 G C 0.062 175.076 174.900 0.191 0.000 0.990 147 G CA 0.271 45.502 45.100 0.218 0.000 0.627 147 G HN 0.464 nan 8.290 nan 0.000 0.522 148 Y N 0.771 121.259 120.300 0.313 0.000 2.393 148 Y HA 0.628 5.178 4.550 0.001 0.000 0.341 148 Y C 0.413 176.460 175.900 0.245 0.000 0.988 148 Y CA -0.215 58.063 58.100 0.297 0.000 1.078 148 Y CB 2.237 40.806 38.460 0.182 0.000 1.203 148 Y HN 0.263 nan 8.280 nan 0.000 0.453 149 D N 0.000 120.529 120.400 0.216 0.000 6.856 149 D HA 0.000 4.640 4.640 0.001 0.000 0.175 149 D CA 0.000 53.942 54.000 -0.097 0.000 0.868 149 D CB 0.000 40.656 40.800 -0.240 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683