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 2b99_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKKVGIVDTT FARVDMASIA IKKLKELSPN IKIIRKTVPG IKDLPVACKK DATA SEQUENCE LLEEEGCDIV MALGMPGKAE KDKVCAHEAS LGLMLAQLMT NKHIIEVFVH DATA SEQUENCE EDEAKDDKEL DWLAKRRAEE HAENVYYLLF KPEYLTRMAG KGL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.728 174.700 0.046 0.000 1.109 2 T CA 0.000 62.135 62.100 0.058 0.000 1.349 2 T CB 0.000 68.926 68.868 0.096 0.000 0.612 3 K N 2.134 122.580 120.400 0.076 0.000 2.130 3 K HA 0.689 4.995 4.320 -0.023 0.000 0.268 3 K C -0.729 175.904 176.600 0.055 0.000 0.983 3 K CA -0.361 55.944 56.287 0.030 0.000 0.893 3 K CB 1.453 33.930 32.500 -0.039 0.000 1.066 3 K HN 0.305 nan 8.250 nan 0.000 0.450 4 K N 1.877 122.290 120.400 0.022 0.000 2.397 4 K HA 0.480 4.786 4.320 -0.023 0.000 0.253 4 K C -1.369 175.244 176.600 0.023 0.000 0.932 4 K CA -0.757 55.548 56.287 0.030 0.000 0.795 4 K CB 1.576 34.088 32.500 0.020 0.000 1.159 4 K HN 0.300 nan 8.250 nan 0.000 0.424 5 V N 2.079 122.014 119.914 0.035 0.000 2.555 5 V HA 0.525 4.631 4.120 -0.023 0.000 0.302 5 V C 0.341 176.451 176.094 0.025 0.000 1.038 5 V CA -0.820 61.498 62.300 0.031 0.000 0.887 5 V CB 1.732 33.583 31.823 0.046 0.000 0.991 5 V HN 0.908 nan 8.190 nan 0.000 0.434 6 G N 4.051 112.863 108.800 0.019 0.000 2.356 6 G HA2 0.738 4.684 3.960 -0.023 0.000 0.322 6 G HA3 0.738 4.684 3.960 -0.023 0.000 0.322 6 G C -0.941 173.971 174.900 0.020 0.000 1.125 6 G CA -0.475 44.636 45.100 0.017 0.000 0.885 6 G HN 0.607 nan 8.290 nan 0.000 0.467 7 I N 2.101 122.683 120.570 0.021 0.000 2.410 7 I HA 0.266 4.422 4.170 -0.023 0.000 0.286 7 I C -0.668 175.465 176.117 0.025 0.000 1.009 7 I CA -0.831 60.483 61.300 0.024 0.000 1.111 7 I CB 2.230 40.244 38.000 0.024 0.000 1.262 7 I HN 0.052 nan 8.210 nan 0.000 0.443 8 V N 5.561 125.493 119.914 0.031 0.000 2.409 8 V HA 0.438 4.544 4.120 -0.023 0.000 0.291 8 V C -0.548 175.574 176.094 0.046 0.000 1.020 8 V CA -0.513 61.807 62.300 0.034 0.000 0.848 8 V CB 1.591 33.434 31.823 0.033 0.000 0.990 8 V HN 0.788 nan 8.190 nan 0.000 0.430 9 D N 2.729 123.153 120.400 0.040 0.000 2.727 9 D HA 0.755 5.381 4.640 -0.023 0.000 0.264 9 D C -0.133 176.190 176.300 0.037 0.000 1.101 9 D CA -0.490 53.536 54.000 0.044 0.000 1.122 9 D CB 1.821 42.644 40.800 0.039 0.000 1.390 9 D HN 0.577 nan 8.370 nan 0.000 0.606 10 T N -5.009 109.569 114.554 0.040 0.000 2.901 10 T HA 0.527 4.863 4.350 -0.023 0.000 0.293 10 T C 0.793 175.529 174.700 0.060 0.000 1.084 10 T CA -0.144 61.985 62.100 0.049 0.000 1.008 10 T CB 1.271 70.170 68.868 0.052 0.000 1.170 10 T HN 0.530 nan 8.240 nan 0.000 0.509 11 T N -1.323 113.274 114.554 0.072 0.000 3.067 11 T HA 0.134 4.470 4.350 -0.023 0.000 0.257 11 T C 1.398 176.137 174.700 0.065 0.000 1.105 11 T CA 0.004 62.135 62.100 0.052 0.000 1.104 11 T CB -0.585 68.306 68.868 0.039 0.000 0.925 11 T HN 0.520 nan 8.240 nan 0.000 0.498 12 F N 2.849 122.777 119.950 -0.036 0.000 2.206 12 F HA 0.467 4.984 4.527 -0.017 0.000 0.298 12 F C 1.531 177.301 175.800 -0.050 0.000 1.090 12 F CA -0.067 57.906 58.000 -0.045 0.000 1.323 12 F CB -0.495 38.468 39.000 -0.062 0.000 1.028 12 F HN 0.225 nan 8.300 nan 0.000 0.492 13 A N 1.091 124.035 122.820 0.207 0.000 2.565 13 A HA 0.030 4.336 4.320 -0.023 0.000 0.237 13 A C 1.094 178.687 177.584 0.015 0.000 1.053 13 A CA -0.130 51.974 52.037 0.111 0.000 0.755 13 A CB 0.087 19.126 19.000 0.065 0.000 0.980 13 A HN 0.520 nan 8.150 nan 0.000 0.506 14 R N 1.017 121.519 120.500 0.003 0.000 2.334 14 R HA 0.205 4.531 4.340 -0.023 0.000 0.220 14 R C -0.742 175.558 176.300 0.001 0.000 0.917 14 R CA 0.240 56.326 56.100 -0.024 0.000 1.073 14 R CB 0.036 30.317 30.300 -0.032 0.000 1.056 14 R HN 0.480 nan 8.270 nan 0.000 0.506 15 V N 0.792 120.716 119.914 0.016 0.000 2.760 15 V HA 0.079 4.185 4.120 -0.023 0.000 0.309 15 V C -0.908 175.198 176.094 0.020 0.000 1.077 15 V CA -1.221 61.091 62.300 0.021 0.000 0.910 15 V CB 2.619 34.460 31.823 0.031 0.000 1.008 15 V HN -0.059 nan 8.190 nan 0.000 0.424 16 D N 3.860 124.270 120.400 0.015 0.000 2.374 16 D HA 0.326 4.952 4.640 -0.023 0.000 0.240 16 D C 0.648 176.955 176.300 0.013 0.000 1.229 16 D CA 0.100 54.109 54.000 0.014 0.000 0.895 16 D CB 1.117 41.923 40.800 0.010 0.000 1.046 16 D HN 0.493 nan 8.370 nan 0.000 0.498 17 M N 2.431 122.043 119.600 0.019 0.000 2.510 17 M HA 0.135 4.601 4.480 -0.023 0.000 0.256 17 M C 1.949 178.259 176.300 0.017 0.000 1.132 17 M CA 0.074 55.385 55.300 0.018 0.000 1.105 17 M CB 0.353 32.975 32.600 0.035 0.000 1.375 17 M HN 0.439 nan 8.290 nan 0.000 0.477 18 A N 0.340 123.171 122.820 0.020 0.000 1.902 18 A HA -0.123 4.183 4.320 -0.023 0.000 0.217 18 A C 2.266 179.855 177.584 0.008 0.000 1.181 18 A CA 2.075 54.123 52.037 0.018 0.000 0.623 18 A CB -0.734 18.278 19.000 0.019 0.000 0.818 18 A HN 0.401 nan 8.150 nan 0.000 0.443 19 S N 0.275 115.977 115.700 0.004 0.000 2.359 19 S HA -0.162 4.294 4.470 -0.023 0.000 0.224 19 S C 1.798 176.392 174.600 -0.009 0.000 1.035 19 S CA 1.610 59.809 58.200 -0.002 0.000 1.018 19 S CB -0.445 62.754 63.200 -0.002 0.000 0.876 19 S HN 0.514 nan 8.310 nan 0.000 0.448 20 I N 2.021 122.582 120.570 -0.014 0.000 2.286 20 I HA -0.133 4.023 4.170 -0.023 0.000 0.248 20 I C 2.676 178.777 176.117 -0.026 0.000 1.115 20 I CA 1.243 62.527 61.300 -0.026 0.000 1.392 20 I CB -1.950 36.026 38.000 -0.040 0.000 1.065 20 I HN 0.232 nan 8.210 nan 0.000 0.418 21 A N 1.575 124.388 122.820 -0.012 0.000 1.855 21 A HA -0.129 4.177 4.320 -0.023 0.000 0.215 21 A C 2.405 179.985 177.584 -0.008 0.000 1.191 21 A CA 1.268 53.302 52.037 -0.004 0.000 0.613 21 A CB -0.803 18.206 19.000 0.016 0.000 0.829 21 A HN 0.332 nan 8.150 nan 0.000 0.442 22 I N -0.330 120.238 120.570 -0.003 0.000 2.163 22 I HA -0.312 3.844 4.170 -0.023 0.000 0.243 22 I C 2.600 178.707 176.117 -0.017 0.000 1.085 22 I CA 2.058 63.356 61.300 -0.003 0.000 1.347 22 I CB -0.323 37.678 38.000 0.001 0.000 1.044 22 I HN 0.421 nan 8.210 nan 0.000 0.408 23 K N 1.253 121.639 120.400 -0.024 0.000 2.097 23 K HA -0.264 4.042 4.320 -0.023 0.000 0.206 23 K C 2.195 178.763 176.600 -0.054 0.000 1.049 23 K CA 1.619 57.885 56.287 -0.035 0.000 0.933 23 K CB 0.022 32.502 32.500 -0.032 0.000 0.717 23 K HN -0.048 nan 8.250 nan 0.000 0.442 24 K N 0.990 121.355 120.400 -0.058 0.000 2.057 24 K HA -0.039 4.267 4.320 -0.023 0.000 0.206 24 K C 1.928 178.461 176.600 -0.112 0.000 1.050 24 K CA 1.182 57.416 56.287 -0.089 0.000 0.935 24 K CB -0.185 32.265 32.500 -0.082 0.000 0.715 24 K HN 0.168 nan 8.250 nan 0.000 0.439 25 L N 0.401 121.583 121.223 -0.068 0.000 2.027 25 L HA -0.160 4.166 4.340 -0.023 0.000 0.206 25 L C 2.203 179.034 176.870 -0.065 0.000 1.074 25 L CA 1.468 56.279 54.840 -0.049 0.000 0.745 25 L CB -0.362 41.706 42.059 0.016 0.000 0.898 25 L HN 0.137 nan 8.230 nan 0.000 0.433 26 K N -0.252 120.118 120.400 -0.050 0.000 2.209 26 K HA -0.227 4.079 4.320 -0.023 0.000 0.204 26 K C 1.955 178.502 176.600 -0.088 0.000 1.048 26 K CA 1.186 57.442 56.287 -0.052 0.000 0.940 26 K CB -0.083 32.397 32.500 -0.034 0.000 0.729 26 K HN 0.359 nan 8.250 nan 0.000 0.451 27 E N 1.270 121.403 120.200 -0.113 0.000 2.028 27 E HA -0.147 4.189 4.350 -0.023 0.000 0.191 27 E C 1.921 178.396 176.600 -0.208 0.000 0.988 27 E CA 0.816 57.134 56.400 -0.138 0.000 0.799 27 E CB 0.075 29.694 29.700 -0.136 0.000 0.755 27 E HN 0.219 nan 8.360 nan 0.000 0.447 28 L N -0.241 120.797 121.223 -0.308 0.000 2.217 28 L HA 0.016 4.342 4.340 -0.023 0.000 0.211 28 L C 1.255 177.875 176.870 -0.416 0.000 1.107 28 L CA 0.409 54.924 54.840 -0.542 0.000 0.783 28 L CB 0.286 41.724 42.059 -1.035 0.000 0.919 28 L HN -0.040 nan 8.230 nan 0.000 0.442 29 S N -1.357 114.200 115.700 -0.239 0.000 2.413 29 S HA 0.317 4.773 4.470 -0.023 0.000 0.170 29 S C -2.077 172.468 174.600 -0.091 0.000 1.294 29 S CA -0.954 57.139 58.200 -0.179 0.000 1.201 29 S CB 0.718 63.808 63.200 -0.184 0.000 1.328 29 S HN -0.175 nan 8.310 nan 0.000 0.418 30 P HA -0.051 nan 4.420 nan 0.000 0.220 30 P C 0.869 178.156 177.300 -0.022 0.000 1.144 30 P CA 0.903 63.973 63.100 -0.050 0.000 0.800 30 P CB 0.058 31.727 31.700 -0.052 0.000 0.772 31 N N -1.207 117.482 118.700 -0.019 0.000 2.383 31 N HA 0.025 4.752 4.740 -0.023 0.000 0.192 31 N C 0.081 175.624 175.510 0.055 0.000 1.141 31 N CA -0.207 52.852 53.050 0.015 0.000 0.851 31 N CB -0.528 37.970 38.487 0.018 0.000 0.976 31 N HN -0.019 nan 8.380 nan 0.000 0.465 32 I N 1.264 121.869 120.570 0.059 0.000 2.496 32 I HA 0.082 4.238 4.170 -0.023 0.000 0.285 32 I C -0.242 175.916 176.117 0.068 0.000 1.080 32 I CA -0.227 61.137 61.300 0.106 0.000 1.404 32 I CB 0.523 38.598 38.000 0.125 0.000 1.403 32 I HN -0.021 nan 8.210 nan 0.000 0.539 33 K N 7.799 128.240 120.400 0.070 0.000 2.172 33 K HA 0.624 4.930 4.320 -0.023 0.000 0.276 33 K C -1.036 175.589 176.600 0.041 0.000 1.013 33 K CA -0.346 55.968 56.287 0.045 0.000 0.913 33 K CB 1.307 33.831 32.500 0.040 0.000 1.055 33 K HN 0.482 nan 8.250 nan 0.000 0.461 34 I N 3.489 124.077 120.570 0.030 0.000 2.582 34 I HA 0.422 4.578 4.170 -0.023 0.000 0.292 34 I C -0.889 175.240 176.117 0.020 0.000 1.066 34 I CA -0.887 60.429 61.300 0.026 0.000 1.053 34 I CB 1.908 39.922 38.000 0.024 0.000 1.241 34 I HN 0.552 nan 8.210 nan 0.000 0.421 35 I N 5.913 126.495 120.570 0.019 0.000 2.447 35 I HA 0.487 4.644 4.170 -0.023 0.000 0.287 35 I C -0.739 175.387 176.117 0.015 0.000 1.023 35 I CA -0.403 60.906 61.300 0.015 0.000 1.083 35 I CB 1.101 39.109 38.000 0.013 0.000 1.245 35 I HN 0.617 nan 8.210 nan 0.000 0.434 36 R N 5.832 126.340 120.500 0.014 0.000 2.643 36 R HA 0.632 4.958 4.340 -0.023 0.000 0.272 36 R C -1.121 175.187 176.300 0.014 0.000 0.995 36 R CA -0.994 55.115 56.100 0.015 0.000 1.032 36 R CB 1.977 32.286 30.300 0.014 0.000 1.126 36 R HN 0.449 nan 8.270 nan 0.000 0.505 37 K N 0.659 121.068 120.400 0.016 0.000 2.571 37 K HA 0.241 4.547 4.320 -0.023 0.000 0.252 37 K C -1.693 174.918 176.600 0.019 0.000 0.956 37 K CA -0.317 55.980 56.287 0.015 0.000 0.822 37 K CB 2.152 34.661 32.500 0.014 0.000 1.286 37 K HN 0.523 nan 8.250 nan 0.000 0.439 38 T N 2.876 117.440 114.554 0.018 0.000 2.797 38 T HA 0.526 4.862 4.350 -0.023 0.000 0.279 38 T C -0.521 174.192 174.700 0.020 0.000 0.991 38 T CA -0.698 61.415 62.100 0.021 0.000 0.979 38 T CB 1.204 70.084 68.868 0.020 0.000 0.943 38 T HN 0.414 nan 8.240 nan 0.000 0.444 39 V N 1.758 121.686 119.914 0.023 0.000 3.113 39 V HA 0.612 4.718 4.120 -0.023 0.000 0.316 39 V C -2.311 173.801 176.094 0.030 0.000 1.125 39 V CA -2.621 59.691 62.300 0.021 0.000 1.026 39 V CB 1.432 33.264 31.823 0.015 0.000 1.080 39 V HN 0.403 nan 8.190 nan 0.000 0.444 40 P HA 0.127 nan 4.420 nan 0.000 0.213 40 P C 0.609 177.955 177.300 0.076 0.000 1.170 40 P CA 2.240 65.372 63.100 0.054 0.000 0.902 40 P CB -0.043 31.683 31.700 0.044 0.000 0.789 41 G N -3.132 105.676 108.800 0.014 0.000 2.749 41 G HA2 0.300 4.246 3.960 -0.023 0.000 0.300 41 G HA3 0.300 4.246 3.960 -0.023 0.000 0.300 41 G C 0.202 175.028 174.900 -0.123 0.000 1.352 41 G CA -0.454 44.610 45.100 -0.060 0.000 0.789 41 G HN -0.122 nan 8.290 nan 0.000 0.509 42 I N 0.384 120.804 120.570 -0.251 0.000 2.121 42 I HA -0.194 3.962 4.170 -0.023 0.000 0.243 42 I C 2.553 178.605 176.117 -0.108 0.000 1.047 42 I CA 1.661 62.813 61.300 -0.247 0.000 1.308 42 I CB -0.363 37.387 38.000 -0.417 0.000 1.015 42 I HN 0.505 nan 8.210 nan 0.000 0.410 43 K N 0.211 120.543 120.400 -0.114 0.000 2.504 43 K HA -0.094 4.212 4.320 -0.023 0.000 0.195 43 K C 0.868 177.449 176.600 -0.031 0.000 1.036 43 K CA 0.702 56.955 56.287 -0.058 0.000 0.984 43 K CB -0.079 32.381 32.500 -0.066 0.000 0.788 43 K HN 0.464 nan 8.250 nan 0.000 0.488 44 D N 0.555 120.937 120.400 -0.030 0.000 2.360 44 D HA 0.040 4.666 4.640 -0.023 0.000 0.210 44 D C 1.776 178.078 176.300 0.004 0.000 1.047 44 D CA 0.179 54.173 54.000 -0.011 0.000 0.854 44 D CB 0.245 41.040 40.800 -0.008 0.000 0.936 44 D HN 0.117 nan 8.370 nan 0.000 0.514 45 L N 0.987 122.219 121.223 0.015 0.000 2.027 45 L HA -0.075 4.252 4.340 -0.023 0.000 0.206 45 L C -0.416 176.471 176.870 0.029 0.000 1.074 45 L CA 1.286 56.149 54.840 0.037 0.000 0.745 45 L CB -1.607 40.503 42.059 0.086 0.000 0.898 45 L HN -0.025 nan 8.230 nan 0.000 0.433 46 P HA -0.197 nan 4.420 nan 0.000 0.214 46 P C 1.849 179.148 177.300 -0.001 0.000 1.169 46 P CA 1.575 64.678 63.100 0.006 0.000 0.908 46 P CB -0.034 31.665 31.700 -0.001 0.000 0.791 47 V N -0.644 119.269 119.914 -0.002 0.000 2.626 47 V HA -0.188 3.918 4.120 -0.023 0.000 0.252 47 V C 2.397 178.490 176.094 -0.001 0.000 1.067 47 V CA 1.948 64.246 62.300 -0.004 0.000 1.081 47 V CB -1.900 29.921 31.823 -0.005 0.000 0.686 47 V HN 0.106 nan 8.190 nan 0.000 0.468 48 A N -0.698 122.125 122.820 0.004 0.000 1.897 48 A HA -0.198 4.108 4.320 -0.023 0.000 0.215 48 A C 2.349 179.936 177.584 0.006 0.000 1.181 48 A CA 1.974 54.015 52.037 0.007 0.000 0.620 48 A CB -1.011 17.996 19.000 0.012 0.000 0.821 48 A HN 0.575 nan 8.150 nan 0.000 0.443 49 C N -0.751 118.553 119.300 0.007 0.000 2.446 49 C HA -0.039 4.407 4.460 -0.023 0.000 0.277 49 C C 2.676 177.664 174.990 -0.003 0.000 1.275 49 C CA 1.332 60.352 59.018 0.004 0.000 1.727 49 C CB -0.952 26.789 27.740 0.002 0.000 2.010 49 C HN 0.722 nan 8.230 nan 0.000 0.486 50 K N 1.091 121.486 120.400 -0.007 0.000 2.057 50 K HA -0.158 4.149 4.320 -0.023 0.000 0.207 50 K C 2.020 178.615 176.600 -0.008 0.000 1.049 50 K CA 1.388 57.669 56.287 -0.011 0.000 0.931 50 K CB -0.090 32.401 32.500 -0.014 0.000 0.714 50 K HN 0.440 nan 8.250 nan 0.000 0.440 51 K N 0.213 120.610 120.400 -0.005 0.000 2.097 51 K HA -0.144 4.162 4.320 -0.023 0.000 0.206 51 K C 2.013 178.612 176.600 -0.002 0.000 1.049 51 K CA 1.008 57.293 56.287 -0.003 0.000 0.933 51 K CB -0.077 32.422 32.500 -0.001 0.000 0.717 51 K HN 0.038 nan 8.250 nan 0.000 0.442 52 L N 0.913 122.136 121.223 -0.000 0.000 2.027 52 L HA -0.125 4.201 4.340 -0.023 0.000 0.206 52 L C 2.021 178.891 176.870 -0.001 0.000 1.074 52 L CA 1.526 56.367 54.840 0.002 0.000 0.745 52 L CB -0.506 41.556 42.059 0.005 0.000 0.898 52 L HN 0.137 nan 8.230 nan 0.000 0.433 53 L N -1.265 119.956 121.223 -0.004 0.000 2.083 53 L HA -0.200 4.126 4.340 -0.023 0.000 0.209 53 L C 2.241 179.106 176.870 -0.009 0.000 1.083 53 L CA 1.326 56.162 54.840 -0.007 0.000 0.752 53 L CB -0.392 41.660 42.059 -0.011 0.000 0.899 53 L HN 0.330 nan 8.230 nan 0.000 0.433 54 E N -0.676 119.519 120.200 -0.009 0.000 2.307 54 E HA -0.064 4.272 4.350 -0.023 0.000 0.195 54 E C 1.575 178.172 176.600 -0.006 0.000 0.975 54 E CA 0.405 56.799 56.400 -0.009 0.000 0.878 54 E CB 0.342 30.036 29.700 -0.011 0.000 0.845 54 E HN 0.507 nan 8.360 nan 0.000 0.488 55 E N 0.101 120.298 120.200 -0.004 0.000 2.447 55 E HA 0.025 4.361 4.350 -0.023 0.000 0.204 55 E C 0.789 177.388 176.600 -0.001 0.000 0.977 55 E CA 0.214 56.613 56.400 -0.003 0.000 0.950 55 E CB 0.636 30.334 29.700 -0.002 0.000 0.975 55 E HN -0.014 nan 8.360 nan 0.000 0.496 56 E N -0.219 119.981 120.200 -0.000 0.000 2.583 56 E HA 0.140 4.476 4.350 -0.023 0.000 0.213 56 E C 0.793 177.394 176.600 0.002 0.000 0.989 56 E CA 0.223 56.624 56.400 0.002 0.000 0.991 56 E CB 1.144 30.846 29.700 0.004 0.000 1.040 56 E HN 0.286 nan 8.360 nan 0.000 0.481 57 G N 1.477 110.276 108.800 -0.001 0.000 2.168 57 G HA2 -0.331 3.615 3.960 -0.023 0.000 0.257 57 G HA3 -0.331 3.615 3.960 -0.023 0.000 0.257 57 G C 0.530 175.429 174.900 -0.002 0.000 0.997 57 G CA 0.393 45.492 45.100 -0.002 0.000 0.708 57 G HN 0.333 nan 8.290 nan 0.000 0.520 58 C N 0.846 120.145 119.300 -0.001 0.000 2.653 58 C HA 0.293 4.739 4.460 -0.023 0.000 0.421 58 C C 1.703 176.689 174.990 -0.006 0.000 1.334 58 C CA 0.027 59.045 59.018 0.000 0.000 1.885 58 C CB 0.561 28.303 27.740 0.004 0.000 2.645 58 C HN 0.531 nan 8.230 nan 0.000 0.601 59 D N 0.834 121.227 120.400 -0.012 0.000 2.249 59 D HA 0.147 4.773 4.640 -0.023 0.000 0.205 59 D C 0.381 176.674 176.300 -0.012 0.000 0.962 59 D CA 1.158 55.144 54.000 -0.023 0.000 0.860 59 D CB 0.515 41.284 40.800 -0.052 0.000 0.955 59 D HN 0.621 nan 8.370 nan 0.000 0.505 60 I N -0.197 120.371 120.570 -0.003 0.000 2.984 60 I HA 0.236 4.392 4.170 -0.023 0.000 0.303 60 I C -1.962 174.163 176.117 0.013 0.000 1.381 60 I CA -0.701 60.607 61.300 0.013 0.000 0.988 60 I CB 2.536 40.542 38.000 0.009 0.000 1.307 60 I HN -0.400 nan 8.210 nan 0.000 0.460 61 V N 5.838 125.761 119.914 0.016 0.000 2.925 61 V HA 0.523 4.629 4.120 -0.023 0.000 0.311 61 V C -0.568 175.529 176.094 0.005 0.000 1.104 61 V CA -0.590 61.717 62.300 0.011 0.000 0.954 61 V CB 2.173 34.000 31.823 0.006 0.000 1.022 61 V HN 0.624 nan 8.190 nan 0.000 0.427 62 M N 3.370 122.975 119.600 0.009 0.000 2.227 62 M HA 0.715 5.181 4.480 -0.023 0.000 0.335 62 M C -0.283 176.027 176.300 0.016 0.000 1.053 62 M CA -0.503 54.798 55.300 0.003 0.000 0.973 62 M CB 1.893 34.504 32.600 0.018 0.000 1.623 62 M HN 0.728 nan 8.290 nan 0.000 0.434 63 A N 5.543 128.369 122.820 0.010 0.000 2.258 63 A HA 0.778 5.084 4.320 -0.023 0.000 0.316 63 A C -0.868 176.797 177.584 0.136 0.000 1.279 63 A CA -0.659 51.417 52.037 0.066 0.000 0.876 63 A CB 0.444 19.476 19.000 0.052 0.000 1.170 63 A HN 0.899 nan 8.150 nan 0.000 0.520 64 L N 2.975 124.288 121.223 0.150 0.000 2.305 64 L HA 0.777 5.103 4.340 -0.023 0.000 0.284 64 L C 0.519 177.479 176.870 0.150 0.000 1.013 64 L CA -0.410 54.530 54.840 0.166 0.000 0.819 64 L CB 1.775 43.891 42.059 0.094 0.000 1.227 64 L HN 0.797 nan 8.230 nan 0.000 0.417 65 G N 3.279 112.169 108.800 0.150 0.000 2.690 65 G HA2 0.663 4.610 3.960 -0.023 0.000 0.291 65 G HA3 0.663 4.610 3.960 -0.023 0.000 0.291 65 G C -1.593 173.144 174.900 -0.272 0.000 1.403 65 G CA -0.567 44.422 45.100 -0.185 0.000 0.864 65 G HN 0.485 nan 8.290 nan 0.000 0.480 66 M N 1.703 121.138 119.600 -0.275 0.000 2.035 66 M HA 0.425 4.891 4.480 -0.023 0.000 0.286 66 M C -2.918 173.235 176.300 -0.245 0.000 0.907 66 M CA -1.674 53.509 55.300 -0.195 0.000 0.935 66 M CB 2.227 34.821 32.600 -0.010 0.000 1.557 66 M HN 0.164 nan 8.290 nan 0.000 0.426 67 P HA 0.292 nan 4.420 nan 0.000 0.271 67 P C -0.028 177.205 177.300 -0.112 0.000 1.218 67 P CA -0.042 62.837 63.100 -0.369 0.000 0.780 67 P CB 0.884 32.270 31.700 -0.524 0.000 0.901 68 G N 1.405 110.203 108.800 -0.002 0.000 2.563 68 G HA2 0.126 4.072 3.960 -0.023 0.000 0.283 68 G HA3 0.126 4.072 3.960 -0.023 0.000 0.283 68 G C 0.503 175.455 174.900 0.086 0.000 1.309 68 G CA -0.346 44.822 45.100 0.114 0.000 1.022 68 G HN 0.268 nan 8.290 nan 0.000 0.501 69 K N 0.060 120.515 120.400 0.092 0.000 2.167 69 K HA 0.250 4.556 4.320 -0.023 0.000 0.203 69 K C 1.654 178.298 176.600 0.072 0.000 1.052 69 K CA 0.673 57.011 56.287 0.085 0.000 0.956 69 K CB -0.479 32.063 32.500 0.069 0.000 0.735 69 K HN 0.558 nan 8.250 nan 0.000 0.451 70 A N 2.039 124.897 122.820 0.064 0.000 2.577 70 A HA -0.097 4.209 4.320 -0.023 0.000 0.233 70 A C 1.243 178.856 177.584 0.049 0.000 1.076 70 A CA 0.490 52.557 52.037 0.050 0.000 0.767 70 A CB 0.004 19.032 19.000 0.047 0.000 1.017 70 A HN 0.509 nan 8.150 nan 0.000 0.511 71 E N 0.801 121.024 120.200 0.039 0.000 2.347 71 E HA -0.146 4.190 4.350 -0.023 0.000 0.196 71 E C 1.295 177.916 176.600 0.035 0.000 1.008 71 E CA 1.249 57.671 56.400 0.037 0.000 0.852 71 E CB -0.090 29.626 29.700 0.026 0.000 0.783 71 E HN 0.737 nan 8.360 nan 0.000 0.505 72 K N 0.924 121.342 120.400 0.030 0.000 1.984 72 K HA -0.114 4.192 4.320 -0.023 0.000 0.209 72 K C 1.727 178.336 176.600 0.016 0.000 1.046 72 K CA 1.587 57.887 56.287 0.022 0.000 0.934 72 K CB -0.086 32.425 32.500 0.018 0.000 0.717 72 K HN 0.063 nan 8.250 nan 0.000 0.438 73 D N 1.055 121.460 120.400 0.009 0.000 2.239 73 D HA -0.182 4.444 4.640 -0.023 0.000 0.202 73 D C 1.543 177.844 176.300 0.003 0.000 0.993 73 D CA 1.308 55.293 54.000 -0.026 0.000 0.874 73 D CB -0.054 40.740 40.800 -0.011 0.000 0.922 73 D HN 0.220 nan 8.370 nan 0.000 0.464 74 K N 0.058 120.492 120.400 0.057 0.000 2.155 74 K HA -0.025 4.281 4.320 -0.023 0.000 0.203 74 K C 2.139 178.805 176.600 0.110 0.000 1.052 74 K CA 0.397 56.749 56.287 0.108 0.000 0.948 74 K CB 0.137 32.694 32.500 0.095 0.000 0.728 74 K HN 0.040 nan 8.250 nan 0.000 0.448 75 V N 0.936 120.897 119.914 0.078 0.000 2.307 75 V HA -0.283 3.823 4.120 -0.023 0.000 0.245 75 V C 2.407 178.559 176.094 0.098 0.000 1.045 75 V CA 1.444 63.807 62.300 0.105 0.000 1.024 75 V CB -0.426 31.438 31.823 0.068 0.000 0.651 75 V HN 0.408 nan 8.190 nan 0.000 0.449 76 C N 0.299 119.614 119.300 0.025 0.000 2.413 76 C HA -0.131 4.315 4.460 -0.023 0.000 0.276 76 C C 3.117 178.101 174.990 -0.010 0.000 1.248 76 C CA 0.900 59.903 59.018 -0.026 0.000 1.742 76 C CB -1.319 26.358 27.740 -0.107 0.000 2.017 76 C HN 0.639 nan 8.230 nan 0.000 0.481 77 A N -0.004 122.820 122.820 0.006 0.000 1.865 77 A HA -0.277 4.029 4.320 -0.023 0.000 0.217 77 A C 1.908 179.633 177.584 0.235 0.000 1.191 77 A CA 2.405 54.486 52.037 0.074 0.000 0.623 77 A CB -1.162 17.888 19.000 0.083 0.000 0.826 77 A HN 0.756 nan 8.150 nan 0.000 0.444 78 H N 0.349 119.488 119.070 0.115 0.000 2.353 78 H HA -0.137 4.415 4.556 -0.007 0.000 0.298 78 H C 1.864 177.234 175.328 0.071 0.000 1.103 78 H CA 2.217 58.324 56.048 0.098 0.000 1.293 78 H CB -0.220 29.582 29.762 0.067 0.000 1.372 78 H HN 0.672 nan 8.280 nan 0.000 0.501 79 E N -0.218 119.950 120.200 -0.054 0.000 2.106 79 E HA -0.091 4.245 4.350 -0.023 0.000 0.192 79 E C 2.453 179.014 176.600 -0.066 0.000 0.984 79 E CA 0.733 57.054 56.400 -0.132 0.000 0.806 79 E CB -0.153 29.516 29.700 -0.053 0.000 0.750 79 E HN 0.595 nan 8.360 nan 0.000 0.458 80 A N 1.301 124.134 122.820 0.022 0.000 1.902 80 A HA -0.172 4.134 4.320 -0.023 0.000 0.217 80 A C 2.369 180.011 177.584 0.097 0.000 1.181 80 A CA 1.621 53.708 52.037 0.084 0.000 0.623 80 A CB -0.489 18.605 19.000 0.156 0.000 0.818 80 A HN 0.120 nan 8.150 nan 0.000 0.443 81 S N -0.054 115.717 115.700 0.118 0.000 2.382 81 S HA -0.085 4.371 4.470 -0.023 0.000 0.228 81 S C 1.798 176.362 174.600 -0.060 0.000 1.027 81 S CA 1.341 59.538 58.200 -0.004 0.000 0.991 81 S CB -0.439 62.778 63.200 0.028 0.000 0.823 81 S HN 0.500 nan 8.310 nan 0.000 0.469 82 L N 0.909 122.070 121.223 -0.103 0.000 2.083 82 L HA -0.084 4.243 4.340 -0.023 0.000 0.209 82 L C 2.757 179.579 176.870 -0.080 0.000 1.083 82 L CA 1.237 56.002 54.840 -0.124 0.000 0.752 82 L CB -1.113 40.819 42.059 -0.211 0.000 0.899 82 L HN 0.431 nan 8.230 nan 0.000 0.433 83 G N 0.066 108.829 108.800 -0.061 0.000 2.418 83 G HA2 -0.205 3.741 3.960 -0.023 0.000 0.217 83 G HA3 -0.205 3.741 3.960 -0.023 0.000 0.217 83 G C 1.612 176.489 174.900 -0.039 0.000 1.158 83 G CA 0.458 45.533 45.100 -0.041 0.000 0.771 83 G HN 0.231 nan 8.290 nan 0.000 0.545 84 L N -0.696 120.503 121.223 -0.042 0.000 2.083 84 L HA -0.036 4.290 4.340 -0.023 0.000 0.209 84 L C 2.831 179.661 176.870 -0.068 0.000 1.083 84 L CA 1.070 55.876 54.840 -0.057 0.000 0.752 84 L CB -0.360 41.644 42.059 -0.092 0.000 0.899 84 L HN 0.228 nan 8.230 nan 0.000 0.433 85 M N 0.049 119.606 119.600 -0.070 0.000 2.086 85 M HA -0.173 4.293 4.480 -0.023 0.000 0.261 85 M C 2.107 178.369 176.300 -0.062 0.000 1.067 85 M CA 1.860 57.119 55.300 -0.067 0.000 1.116 85 M CB -0.335 32.231 32.600 -0.058 0.000 1.348 85 M HN 0.069 nan 8.290 nan 0.000 0.407 86 L N -0.988 120.202 121.223 -0.055 0.000 2.093 86 L HA -0.126 4.200 4.340 -0.023 0.000 0.208 86 L C 2.488 179.330 176.870 -0.047 0.000 1.085 86 L CA 1.008 55.819 54.840 -0.048 0.000 0.755 86 L CB -1.112 40.922 42.059 -0.042 0.000 0.904 86 L HN 0.372 nan 8.230 nan 0.000 0.435 87 A N -0.327 122.466 122.820 -0.046 0.000 1.902 87 A HA -0.252 4.054 4.320 -0.023 0.000 0.217 87 A C 2.236 179.790 177.584 -0.051 0.000 1.181 87 A CA 1.577 53.589 52.037 -0.041 0.000 0.623 87 A CB -0.423 18.557 19.000 -0.034 0.000 0.818 87 A HN 0.464 nan 8.150 nan 0.000 0.443 88 Q N -0.481 119.279 119.800 -0.067 0.000 2.046 88 Q HA -0.060 4.266 4.340 -0.023 0.000 0.200 88 Q C 2.055 177.997 176.000 -0.097 0.000 0.975 88 Q CA 1.437 57.184 55.803 -0.093 0.000 0.836 88 Q CB -0.312 28.351 28.738 -0.124 0.000 0.896 88 Q HN 0.678 nan 8.270 nan 0.000 0.428 89 L N -0.174 120.999 121.223 -0.083 0.000 2.191 89 L HA -0.145 4.181 4.340 -0.023 0.000 0.212 89 L C 2.227 179.063 176.870 -0.057 0.000 1.103 89 L CA 0.847 55.643 54.840 -0.073 0.000 0.769 89 L CB -0.244 41.779 42.059 -0.060 0.000 0.908 89 L HN 0.335 nan 8.230 nan 0.000 0.438 90 M N -1.100 118.471 119.600 -0.049 0.000 2.558 90 M HA -0.046 4.420 4.480 -0.023 0.000 0.255 90 M C 1.763 178.040 176.300 -0.038 0.000 1.113 90 M CA 1.422 56.699 55.300 -0.039 0.000 1.097 90 M CB -0.118 32.462 32.600 -0.033 0.000 1.426 90 M HN 0.340 nan 8.290 nan 0.000 0.488 91 T N -5.090 109.437 114.554 -0.045 0.000 2.975 91 T HA 0.232 4.568 4.350 -0.023 0.000 0.257 91 T C 0.507 175.178 174.700 -0.048 0.000 1.003 91 T CA -0.235 61.841 62.100 -0.041 0.000 0.932 91 T CB -0.233 68.613 68.868 -0.037 0.000 1.087 91 T HN 0.442 nan 8.240 nan 0.000 0.512 92 N N 1.104 119.765 118.700 -0.067 0.000 2.747 92 N HA -0.138 4.588 4.740 -0.023 0.000 0.249 92 N C -1.101 174.360 175.510 -0.082 0.000 1.107 92 N CA 0.494 53.497 53.050 -0.079 0.000 0.707 92 N CB -0.625 37.830 38.487 -0.053 0.000 1.054 92 N HN 0.571 nan 8.380 nan 0.000 0.555 93 K N 0.147 120.492 120.400 -0.091 0.000 2.422 93 K HA 0.348 4.654 4.320 -0.023 0.000 0.251 93 K C -0.752 175.795 176.600 -0.087 0.000 0.933 93 K CA -0.718 55.535 56.287 -0.057 0.000 0.798 93 K CB 1.634 34.121 32.500 -0.022 0.000 1.238 93 K HN 0.088 nan 8.250 nan 0.000 0.428 94 H N 2.074 121.120 119.070 -0.039 0.000 2.732 94 H HA 0.236 4.781 4.556 -0.019 0.000 0.351 94 H C -0.308 174.991 175.328 -0.048 0.000 1.090 94 H CA 0.453 56.475 56.048 -0.043 0.000 1.431 94 H CB 0.830 30.568 29.762 -0.039 0.000 1.447 94 H HN 0.335 nan 8.280 nan 0.000 0.582 95 I N 4.902 125.508 120.570 0.060 0.000 2.448 95 I HA 0.059 4.215 4.170 -0.023 0.000 0.281 95 I C -0.268 175.831 176.117 -0.031 0.000 1.027 95 I CA -0.642 60.658 61.300 0.000 0.000 1.111 95 I CB 1.397 39.375 38.000 -0.037 0.000 1.236 95 I HN 0.285 nan 8.210 nan 0.000 0.452 96 I N 5.956 126.495 120.570 -0.052 0.000 2.421 96 I HA 0.097 4.253 4.170 -0.023 0.000 0.291 96 I C 0.725 176.714 176.117 -0.214 0.000 1.089 96 I CA 0.194 61.406 61.300 -0.147 0.000 1.354 96 I CB 0.388 38.306 38.000 -0.138 0.000 1.413 96 I HN 0.661 nan 8.210 nan 0.000 0.513 97 E N 6.251 126.274 120.200 -0.296 0.000 2.223 97 E HA 0.278 4.614 4.350 -0.023 0.000 0.282 97 E C -1.049 175.351 176.600 -0.334 0.000 1.046 97 E CA -0.299 55.876 56.400 -0.376 0.000 0.857 97 E CB 0.893 30.279 29.700 -0.524 0.000 1.055 97 E HN 0.383 nan 8.360 nan 0.000 0.409 98 V N 7.497 127.336 119.914 -0.124 0.000 2.235 98 V HA 0.297 4.403 4.120 -0.023 0.000 0.266 98 V C -0.531 175.776 176.094 0.355 0.000 1.055 98 V CA -0.454 61.902 62.300 0.093 0.000 0.844 98 V CB -0.333 31.565 31.823 0.125 0.000 1.097 98 V HN 0.619 nan 8.190 nan 0.000 0.453 99 F N 2.075 122.052 119.950 0.047 0.000 2.450 99 F HA 0.700 5.211 4.527 -0.027 0.000 0.332 99 F C -0.028 175.814 175.800 0.070 0.000 1.093 99 F CA -1.229 56.781 58.000 0.017 0.000 1.003 99 F CB 2.468 41.462 39.000 -0.010 0.000 1.151 99 F HN 0.096 nan 8.300 nan 0.000 0.474 100 V N 2.667 122.685 119.914 0.173 0.000 2.488 100 V HA 0.197 4.303 4.120 -0.023 0.000 0.293 100 V C -0.804 175.339 176.094 0.082 0.000 1.027 100 V CA -0.867 61.536 62.300 0.172 0.000 0.862 100 V CB 1.259 33.157 31.823 0.125 0.000 1.008 100 V HN 0.624 nan 8.190 nan 0.000 0.428 101 H N 2.177 121.302 119.070 0.093 0.000 2.610 101 H HA 0.271 4.811 4.556 -0.026 0.000 0.336 101 H C 1.180 176.548 175.328 0.068 0.000 1.087 101 H CA -0.231 55.858 56.048 0.068 0.000 1.405 101 H CB 1.117 30.921 29.762 0.071 0.000 1.460 101 H HN 0.626 nan 8.280 nan 0.000 0.538 102 E N 1.719 122.011 120.200 0.153 0.000 2.204 102 E HA -0.174 4.162 4.350 -0.023 0.000 0.195 102 E C 0.637 177.307 176.600 0.117 0.000 0.990 102 E CA 1.067 57.536 56.400 0.115 0.000 0.821 102 E CB 0.135 29.888 29.700 0.087 0.000 0.750 102 E HN 0.644 nan 8.360 nan 0.000 0.477 103 D N 1.098 121.580 120.400 0.136 0.000 2.311 103 D HA -0.148 4.478 4.640 -0.023 0.000 0.212 103 D C 1.357 177.708 176.300 0.085 0.000 0.972 103 D CA 0.864 54.922 54.000 0.098 0.000 0.887 103 D CB -0.164 40.689 40.800 0.088 0.000 0.915 103 D HN 0.370 nan 8.370 nan 0.000 0.497 104 E N 0.114 120.381 120.200 0.111 0.000 2.216 104 E HA 0.124 4.460 4.350 -0.023 0.000 0.192 104 E C 0.777 177.436 176.600 0.098 0.000 0.988 104 E CA 0.310 56.770 56.400 0.100 0.000 0.834 104 E CB 0.284 30.060 29.700 0.128 0.000 0.772 104 E HN 0.152 nan 8.360 nan 0.000 0.479 105 A N 0.967 123.848 122.820 0.101 0.000 2.282 105 A HA 0.279 4.586 4.320 -0.023 0.000 0.319 105 A C 0.360 177.983 177.584 0.065 0.000 1.121 105 A CA -0.444 51.649 52.037 0.094 0.000 0.836 105 A CB 0.808 19.872 19.000 0.107 0.000 1.146 105 A HN -0.034 nan 8.150 nan 0.000 0.494 106 K N -0.064 120.366 120.400 0.049 0.000 2.374 106 K HA 0.160 4.466 4.320 -0.023 0.000 0.196 106 K C -0.910 175.707 176.600 0.029 0.000 1.023 106 K CA 0.767 57.073 56.287 0.032 0.000 1.103 106 K CB 0.120 32.630 32.500 0.017 0.000 0.848 106 K HN 0.892 nan 8.250 nan 0.000 0.528 107 D N -2.621 117.802 120.400 0.038 0.000 2.804 107 D HA -0.004 4.622 4.640 -0.023 0.000 0.309 107 D C -0.434 175.893 176.300 0.045 0.000 1.311 107 D CA -0.657 53.363 54.000 0.033 0.000 0.765 107 D CB 0.000 40.812 40.800 0.020 0.000 1.293 107 D HN -0.274 nan 8.370 nan 0.000 0.434 108 D N -0.334 120.089 120.400 0.038 0.000 2.117 108 D HA -0.137 4.490 4.640 -0.023 0.000 0.197 108 D C 1.679 178.015 176.300 0.061 0.000 0.987 108 D CA 1.748 55.775 54.000 0.045 0.000 0.829 108 D CB 0.076 40.894 40.800 0.030 0.000 0.961 108 D HN 0.433 nan 8.370 nan 0.000 0.460 109 K N 0.843 121.274 120.400 0.051 0.000 2.020 109 K HA -0.273 4.033 4.320 -0.023 0.000 0.212 109 K C 2.055 178.720 176.600 0.108 0.000 1.050 109 K CA 1.639 57.964 56.287 0.063 0.000 0.929 109 K CB -0.085 32.432 32.500 0.029 0.000 0.714 109 K HN 0.146 nan 8.250 nan 0.000 0.443 110 E N 0.313 120.566 120.200 0.089 0.000 2.106 110 E HA -0.190 4.146 4.350 -0.023 0.000 0.192 110 E C 2.148 178.882 176.600 0.223 0.000 0.984 110 E CA 0.771 57.254 56.400 0.138 0.000 0.806 110 E CB -0.056 29.686 29.700 0.069 0.000 0.750 110 E HN 0.284 nan 8.360 nan 0.000 0.458 111 L N 1.791 123.105 121.223 0.151 0.000 2.046 111 L HA -0.192 4.134 4.340 -0.023 0.000 0.208 111 L C 2.060 179.014 176.870 0.141 0.000 1.077 111 L CA 2.277 57.201 54.840 0.139 0.000 0.747 111 L CB -0.594 41.522 42.059 0.095 0.000 0.896 111 L HN 0.230 nan 8.230 nan 0.000 0.432 112 D N -1.562 118.920 120.400 0.136 0.000 2.117 112 D HA -0.298 4.328 4.640 -0.023 0.000 0.197 112 D C 2.023 178.408 176.300 0.142 0.000 0.987 112 D CA 1.483 55.551 54.000 0.114 0.000 0.829 112 D CB -0.345 40.515 40.800 0.100 0.000 0.961 112 D HN 0.567 nan 8.370 nan 0.000 0.460 113 W N 1.655 122.969 121.300 0.023 0.000 2.354 113 W HA -0.154 4.492 4.660 -0.023 0.000 0.315 113 W C 2.251 178.787 176.519 0.029 0.000 1.206 113 W CA 0.989 58.347 57.345 0.022 0.000 1.290 113 W CB -0.644 28.828 29.460 0.019 0.000 1.152 113 W HN -0.046 nan 8.180 nan 0.000 0.489 114 L N 1.210 122.593 121.223 0.267 0.000 2.012 114 L HA -0.174 4.152 4.340 -0.023 0.000 0.210 114 L C 2.201 179.019 176.870 -0.088 0.000 1.073 114 L CA 2.660 57.541 54.840 0.068 0.000 0.748 114 L CB -1.673 40.544 42.059 0.264 0.000 0.891 114 L HN 0.195 nan 8.230 nan 0.000 0.431 115 A N -0.005 122.810 122.820 -0.007 0.000 1.877 115 A HA -0.236 4.070 4.320 -0.023 0.000 0.216 115 A C 2.288 179.834 177.584 -0.064 0.000 1.186 115 A CA 1.801 53.836 52.037 -0.003 0.000 0.620 115 A CB -0.405 18.615 19.000 0.034 0.000 0.822 115 A HN 0.473 nan 8.150 nan 0.000 0.443 116 K N -0.972 119.361 120.400 -0.112 0.000 2.057 116 K HA -0.153 4.153 4.320 -0.023 0.000 0.207 116 K C 2.336 178.800 176.600 -0.226 0.000 1.049 116 K CA 1.544 57.748 56.287 -0.138 0.000 0.931 116 K CB -0.135 32.290 32.500 -0.126 0.000 0.714 116 K HN 0.360 nan 8.250 nan 0.000 0.440 117 R N 1.567 121.813 120.500 -0.424 0.000 2.092 117 R HA -0.082 4.244 4.340 -0.023 0.000 0.231 117 R C 2.114 178.242 176.300 -0.287 0.000 1.119 117 R CA 1.468 57.271 56.100 -0.494 0.000 0.970 117 R CB -0.160 29.535 30.300 -1.007 0.000 0.864 117 R HN 0.043 nan 8.270 nan 0.000 0.440 118 R N -0.441 119.933 120.500 -0.211 0.000 2.073 118 R HA -0.006 4.320 4.340 -0.023 0.000 0.229 118 R C 2.000 178.281 176.300 -0.031 0.000 1.120 118 R CA 1.306 57.340 56.100 -0.109 0.000 0.967 118 R CB -0.324 29.969 30.300 -0.012 0.000 0.862 118 R HN 0.313 nan 8.270 nan 0.000 0.436 119 A N 1.187 124.003 122.820 -0.006 0.000 1.877 119 A HA -0.245 4.061 4.320 -0.023 0.000 0.216 119 A C 2.027 179.621 177.584 0.016 0.000 1.186 119 A CA 1.763 53.825 52.037 0.042 0.000 0.620 119 A CB -0.678 18.334 19.000 0.019 0.000 0.822 119 A HN 0.618 nan 8.150 nan 0.000 0.443 120 E N -0.088 120.084 120.200 -0.047 0.000 2.077 120 E HA -0.238 4.098 4.350 -0.023 0.000 0.193 120 E C 1.869 178.438 176.600 -0.052 0.000 0.989 120 E CA 1.428 57.794 56.400 -0.058 0.000 0.800 120 E CB -0.211 29.433 29.700 -0.094 0.000 0.746 120 E HN 0.729 nan 8.360 nan 0.000 0.452 121 E N -0.512 119.639 120.200 -0.081 0.000 2.106 121 E HA -0.182 4.154 4.350 -0.023 0.000 0.192 121 E C 2.106 178.677 176.600 -0.049 0.000 0.984 121 E CA 0.797 57.147 56.400 -0.085 0.000 0.806 121 E CB -0.113 29.497 29.700 -0.151 0.000 0.750 121 E HN 0.437 nan 8.360 nan 0.000 0.458 122 H N -0.213 118.864 119.070 0.011 0.000 2.502 122 H HA 0.106 4.650 4.556 -0.021 0.000 0.283 122 H C 1.920 177.255 175.328 0.012 0.000 1.015 122 H CA 0.935 56.997 56.048 0.024 0.000 1.298 122 H CB 0.088 29.861 29.762 0.018 0.000 1.411 122 H HN 0.160 nan 8.280 nan 0.000 0.556 123 A N 0.842 123.722 122.820 0.101 0.000 1.969 123 A HA -0.130 4.176 4.320 -0.023 0.000 0.218 123 A C 2.256 179.841 177.584 0.001 0.000 1.169 123 A CA 1.215 53.278 52.037 0.043 0.000 0.635 123 A CB -0.140 18.862 19.000 0.002 0.000 0.810 123 A HN 0.416 nan 8.150 nan 0.000 0.445 124 E N -0.073 120.102 120.200 -0.041 0.000 2.107 124 E HA -0.138 4.198 4.350 -0.023 0.000 0.191 124 E C 1.541 178.030 176.600 -0.185 0.000 0.982 124 E CA 0.822 57.100 56.400 -0.203 0.000 0.809 124 E CB -0.176 29.449 29.700 -0.125 0.000 0.756 124 E HN 0.516 nan 8.360 nan 0.000 0.459 125 N N 0.651 119.416 118.700 0.108 0.000 2.166 125 N HA -0.119 4.607 4.740 -0.023 0.000 0.186 125 N C 1.946 177.535 175.510 0.132 0.000 1.019 125 N CA 0.720 53.916 53.050 0.243 0.000 0.856 125 N CB -0.161 38.500 38.487 0.290 0.000 0.993 125 N HN 0.007 nan 8.380 nan 0.000 0.426 126 V N 0.933 120.897 119.914 0.084 0.000 2.295 126 V HA -0.246 3.860 4.120 -0.023 0.000 0.246 126 V C 2.094 178.231 176.094 0.072 0.000 1.049 126 V CA 1.461 63.794 62.300 0.054 0.000 1.024 126 V CB -0.726 31.133 31.823 0.060 0.000 0.648 126 V HN 0.272 nan 8.190 nan 0.000 0.447 127 Y N 0.441 120.708 120.300 -0.056 0.000 2.081 127 Y HA -0.326 4.210 4.550 -0.023 0.000 0.280 127 Y C 2.422 178.381 175.900 0.099 0.000 1.163 127 Y CA 1.921 60.019 58.100 -0.003 0.000 1.135 127 Y CB -0.726 37.574 38.460 -0.267 0.000 0.970 127 Y HN 0.325 nan 8.280 nan 0.000 0.498 128 Y N 0.044 120.354 120.300 0.017 0.000 2.207 128 Y HA -0.238 4.298 4.550 -0.024 0.000 0.287 128 Y C 2.540 178.386 175.900 -0.090 0.000 1.156 128 Y CA 1.423 59.482 58.100 -0.069 0.000 1.182 128 Y CB -1.120 37.437 38.460 0.161 0.000 0.979 128 Y HN 0.183 nan 8.280 nan 0.000 0.521 129 L N -1.434 119.827 121.223 0.063 0.000 2.083 129 L HA -0.219 4.108 4.340 -0.023 0.000 0.209 129 L C 2.062 178.847 176.870 -0.141 0.000 1.083 129 L CA 0.737 55.542 54.840 -0.057 0.000 0.752 129 L CB -0.469 41.511 42.059 -0.132 0.000 0.899 129 L HN 0.211 nan 8.230 nan 0.000 0.433 130 L N -1.751 119.342 121.223 -0.218 0.000 2.095 130 L HA -0.066 4.260 4.340 -0.023 0.000 0.204 130 L C 1.736 178.160 176.870 -0.744 0.000 1.080 130 L CA 1.941 56.472 54.840 -0.516 0.000 0.759 130 L CB -0.340 41.307 42.059 -0.685 0.000 0.914 130 L HN 0.091 nan 8.230 nan 0.000 0.439 131 F N -2.744 117.047 119.950 -0.265 0.000 2.711 131 F HA 0.287 4.801 4.527 -0.022 0.000 0.296 131 F C 1.279 176.973 175.800 -0.177 0.000 1.096 131 F CA -0.173 57.681 58.000 -0.243 0.000 1.280 131 F CB 0.259 39.051 39.000 -0.346 0.000 1.060 131 F HN -0.322 nan 8.300 nan 0.000 0.608 132 K N 1.797 122.200 120.400 0.006 0.000 3.163 132 K HA 0.310 4.616 4.320 -0.023 0.000 0.186 132 K C -2.176 174.485 176.600 0.102 0.000 1.111 132 K CA -1.933 54.402 56.287 0.079 0.000 0.918 132 K CB 0.227 32.811 32.500 0.141 0.000 1.059 132 K HN -0.053 nan 8.250 nan 0.000 0.558 133 P HA -0.180 nan 4.420 nan 0.000 0.220 133 P C 0.508 177.823 177.300 0.026 0.000 1.144 133 P CA 1.200 64.317 63.100 0.029 0.000 0.800 133 P CB 0.467 32.163 31.700 -0.006 0.000 0.772 134 E N -1.201 119.022 120.200 0.037 0.000 2.150 134 E HA -0.201 4.136 4.350 -0.023 0.000 0.193 134 E C 2.136 178.744 176.600 0.013 0.000 0.985 134 E CA 0.722 57.135 56.400 0.022 0.000 0.814 134 E CB -0.691 29.029 29.700 0.034 0.000 0.752 134 E HN 0.275 nan 8.360 nan 0.000 0.466 135 Y N 1.921 122.168 120.300 -0.087 0.000 2.097 135 Y HA -0.242 4.294 4.550 -0.024 0.000 0.282 135 Y C 1.932 177.725 175.900 -0.180 0.000 1.152 135 Y CA 1.494 59.491 58.100 -0.171 0.000 1.136 135 Y CB -0.375 37.879 38.460 -0.342 0.000 0.975 135 Y HN -0.070 nan 8.280 nan 0.000 0.498 136 L N -0.792 120.281 121.223 -0.251 0.000 2.081 136 L HA -0.308 4.018 4.340 -0.023 0.000 0.212 136 L C 2.324 179.042 176.870 -0.253 0.000 1.080 136 L CA 1.994 56.667 54.840 -0.278 0.000 0.754 136 L CB -1.145 40.874 42.059 -0.067 0.000 0.893 136 L HN 0.235 nan 8.230 nan 0.000 0.433 137 T N -1.001 113.453 114.554 -0.167 0.000 2.788 137 T HA -0.215 4.121 4.350 -0.023 0.000 0.268 137 T C 1.999 176.603 174.700 -0.159 0.000 1.044 137 T CA 1.345 63.370 62.100 -0.125 0.000 1.139 137 T CB -0.201 68.624 68.868 -0.073 0.000 0.867 137 T HN 0.266 nan 8.240 nan 0.000 0.454 138 R N 0.496 120.865 120.500 -0.218 0.000 2.152 138 R HA 0.047 4.373 4.340 -0.023 0.000 0.232 138 R C 1.586 177.733 176.300 -0.255 0.000 1.117 138 R CA 1.107 57.081 56.100 -0.210 0.000 0.981 138 R CB -0.083 30.093 30.300 -0.205 0.000 0.870 138 R HN 0.225 nan 8.270 nan 0.000 0.451 139 M N 0.510 119.886 119.600 -0.373 0.000 2.453 139 M HA 0.266 4.732 4.480 -0.023 0.000 0.239 139 M C 0.095 176.286 176.300 -0.181 0.000 1.151 139 M CA -0.217 54.898 55.300 -0.309 0.000 0.989 139 M CB 0.197 32.522 32.600 -0.460 0.000 1.548 139 M HN 0.087 nan 8.290 nan 0.000 0.479 140 A N 0.515 123.246 122.820 -0.148 0.000 2.546 140 A HA 0.414 4.720 4.320 -0.023 0.000 0.243 140 A C 1.474 179.018 177.584 -0.066 0.000 1.063 140 A CA 0.965 52.947 52.037 -0.091 0.000 0.757 140 A CB -0.505 18.451 19.000 -0.073 0.000 0.991 140 A HN 0.899 nan 8.150 nan 0.000 0.503 141 G N 1.500 110.272 108.800 -0.046 0.000 2.153 141 G HA2 -0.315 3.631 3.960 -0.023 0.000 0.252 141 G HA3 -0.315 3.631 3.960 -0.023 0.000 0.252 141 G C 0.591 175.472 174.900 -0.032 0.000 0.994 141 G CA 1.163 46.243 45.100 -0.032 0.000 0.698 141 G HN 1.537 nan 8.290 nan 0.000 0.521 142 K N -1.425 118.950 120.400 -0.042 0.000 2.247 142 K HA -0.153 4.153 4.320 -0.023 0.000 0.110 142 K C 1.012 177.594 176.600 -0.029 0.000 1.338 142 K CA 2.783 59.048 56.287 -0.036 0.000 0.620 142 K CB -1.233 31.256 32.500 -0.018 0.000 0.492 142 K HN 1.781 nan 8.250 nan 0.000 1.013 143 G N 0.672 109.462 108.800 -0.016 0.000 4.579 143 G HA2 0.474 4.420 3.960 -0.023 0.000 0.237 143 G HA3 0.474 4.420 3.960 -0.023 0.000 0.237 143 G C -1.381 173.517 174.900 -0.003 0.000 2.441 143 G CA 0.136 45.229 45.100 -0.011 0.000 0.613 143 G HN 0.609 nan 8.290 nan 0.000 0.284 144 L N 0.000 121.222 121.223 -0.002 0.000 2.949 144 L HA 0.000 4.326 4.340 -0.023 0.000 0.249 144 L CA 0.000 54.842 54.840 0.003 0.000 0.813 144 L CB 0.000 42.062 42.059 0.005 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502