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 2cly_1_B DATA FIRST_RESID 4 DATA SEQUENCE KLALKTIDWV AFGEIIPRNQ KAVANSLKSW NETLTSRLAT LPEKPPAIDW DATA SEQUENCE AYYKANVAKA GLVDDFEKKF NALKVPIPED KYTAQVDAEE KEDVKSCAEF DATA SEQUENCE LTQSKTRIQE YEKELEKMRN 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.602 176.600 0.003 0.000 0.988 4 K CA 0.000 56.288 56.287 0.002 0.000 0.838 4 K CB 0.000 32.502 32.500 0.003 0.000 1.064 5 L N 1.565 122.788 121.223 0.001 0.000 2.334 5 L HA 0.692 5.034 4.340 0.004 0.000 0.275 5 L C 0.225 177.096 176.870 0.002 0.000 1.036 5 L CA -0.964 53.877 54.840 0.002 0.000 0.807 5 L CB 1.789 43.847 42.059 -0.001 0.000 1.231 5 L HN 0.888 nan 8.230 nan 0.000 0.438 6 A N 3.641 126.463 122.820 0.003 0.000 2.304 6 A HA 0.767 5.090 4.320 0.004 0.000 0.301 6 A C -0.505 177.080 177.584 0.001 0.000 1.132 6 A CA -0.327 51.711 52.037 0.002 0.000 0.819 6 A CB 0.602 19.604 19.000 0.003 0.000 1.094 6 A HN 0.709 nan 8.150 nan 0.000 0.492 7 L N 2.167 123.388 121.223 -0.002 0.000 2.490 7 L HA 0.213 4.556 4.340 0.004 0.000 0.261 7 L C -0.256 176.607 176.870 -0.013 0.000 1.232 7 L CA -0.621 54.217 54.840 -0.004 0.000 0.892 7 L CB 1.176 43.234 42.059 -0.001 0.000 1.085 7 L HN 0.920 nan 8.230 nan 0.000 0.491 8 K N 1.718 122.106 120.400 -0.019 0.000 2.392 8 K HA -0.083 4.240 4.320 0.004 0.000 0.259 8 K C 0.270 176.838 176.600 -0.053 0.000 1.141 8 K CA 0.612 56.879 56.287 -0.033 0.000 1.208 8 K CB 0.152 32.630 32.500 -0.037 0.000 0.786 8 K HN 0.360 nan 8.250 nan 0.000 0.498 9 T N 4.404 118.929 114.554 -0.047 0.000 2.855 9 T HA 0.207 4.559 4.350 0.004 0.000 0.322 9 T C 0.383 175.012 174.700 -0.119 0.000 1.088 9 T CA 0.172 62.238 62.100 -0.056 0.000 1.104 9 T CB 0.263 69.112 68.868 -0.031 0.000 0.996 9 T HN 0.473 nan 8.240 nan 0.000 0.549 10 I N 2.274 122.744 120.570 -0.167 0.000 2.611 10 I HA 0.189 4.362 4.170 0.004 0.000 0.287 10 I C -0.752 175.119 176.117 -0.411 0.000 1.184 10 I CA -0.724 60.351 61.300 -0.374 0.000 1.054 10 I CB 1.817 39.432 38.000 -0.642 0.000 1.257 10 I HN 0.693 nan 8.210 nan 0.000 0.435 11 D N 5.172 125.393 120.400 -0.300 0.000 2.317 11 D HA 0.090 4.732 4.640 0.004 0.000 0.234 11 D C 0.229 176.434 176.300 -0.159 0.000 1.112 11 D CA -0.486 53.425 54.000 -0.148 0.000 0.840 11 D CB 1.057 41.840 40.800 -0.027 0.000 1.078 11 D HN 0.497 nan 8.370 nan 0.000 0.486 12 W N 2.399 123.724 121.300 0.042 0.000 2.425 12 W HA -0.101 4.566 4.660 0.012 0.000 0.277 12 W C 2.471 179.081 176.519 0.151 0.000 1.231 12 W CA 0.522 57.916 57.345 0.081 0.000 1.248 12 W CB -0.081 29.394 29.460 0.025 0.000 1.117 12 W HN 0.472 nan 8.180 nan 0.000 0.568 13 V N 0.459 120.532 119.914 0.266 0.000 2.548 13 V HA -0.078 4.045 4.120 0.004 0.000 0.249 13 V C 2.006 178.180 176.094 0.133 0.000 1.055 13 V CA 2.074 64.486 62.300 0.186 0.000 1.065 13 V CB -0.615 31.281 31.823 0.123 0.000 0.681 13 V HN 0.049 nan 8.190 nan 0.000 0.462 14 A N 0.026 122.907 122.820 0.102 0.000 1.902 14 A HA -0.161 4.161 4.320 0.004 0.000 0.217 14 A C 2.125 179.756 177.584 0.078 0.000 1.181 14 A CA 2.014 54.086 52.037 0.058 0.000 0.623 14 A CB -0.995 18.018 19.000 0.021 0.000 0.818 14 A HN 0.774 nan 8.150 nan 0.000 0.443 15 F N 1.283 121.210 119.950 -0.038 0.000 2.126 15 F HA -0.054 4.474 4.527 0.001 0.000 0.299 15 F C 2.283 178.108 175.800 0.042 0.000 1.096 15 F CA 1.624 59.604 58.000 -0.032 0.000 1.255 15 F CB -0.724 38.222 39.000 -0.090 0.000 0.997 15 F HN 0.206 nan 8.300 nan 0.000 0.479 16 G N 0.015 108.917 108.800 0.169 0.000 2.469 16 G HA2 -0.277 3.685 3.960 0.004 0.000 0.219 16 G HA3 -0.277 3.685 3.960 0.004 0.000 0.219 16 G C 1.262 176.124 174.900 -0.063 0.000 1.150 16 G CA 1.060 46.186 45.100 0.043 0.000 0.763 16 G HN 0.416 nan 8.290 nan 0.000 0.561 17 E N 0.273 120.453 120.200 -0.034 0.000 2.494 17 E HA 0.073 4.426 4.350 0.004 0.000 0.193 17 E C 2.012 178.558 176.600 -0.090 0.000 1.074 17 E CA 0.137 56.509 56.400 -0.048 0.000 0.867 17 E CB -0.063 29.627 29.700 -0.017 0.000 0.924 17 E HN 0.854 nan 8.360 nan 0.000 0.502 18 I N -3.047 117.435 120.570 -0.148 0.000 4.154 18 I HA 0.214 4.386 4.170 0.004 0.000 0.334 18 I C 0.055 176.061 176.117 -0.186 0.000 1.371 18 I CA -0.275 60.931 61.300 -0.157 0.000 1.110 18 I CB 0.496 38.410 38.000 -0.143 0.000 1.085 18 I HN -0.251 nan 8.210 nan 0.000 0.398 19 I N 3.856 124.293 120.570 -0.222 0.000 2.304 19 I HA 0.450 4.622 4.170 0.004 0.000 0.291 19 I C -2.016 174.027 176.117 -0.122 0.000 1.018 19 I CA -2.021 59.160 61.300 -0.199 0.000 1.260 19 I CB -0.298 37.544 38.000 -0.263 0.000 1.390 19 I HN -0.087 nan 8.210 nan 0.000 0.475 20 P HA 0.113 nan 4.420 nan 0.000 0.267 20 P C 0.988 178.255 177.300 -0.055 0.000 1.195 20 P CA -0.087 62.974 63.100 -0.065 0.000 0.773 20 P CB 0.782 32.450 31.700 -0.054 0.000 0.837 21 R N 1.846 122.323 120.500 -0.039 0.000 2.081 21 R HA -0.114 4.229 4.340 0.004 0.000 0.235 21 R C 1.553 177.840 176.300 -0.023 0.000 1.131 21 R CA 1.501 57.584 56.100 -0.028 0.000 0.960 21 R CB -0.524 29.765 30.300 -0.019 0.000 0.856 21 R HN 0.631 nan 8.270 nan 0.000 0.436 22 N N 0.947 119.635 118.700 -0.021 0.000 2.666 22 N HA -0.161 4.581 4.740 0.004 0.000 0.194 22 N C 0.529 176.029 175.510 -0.017 0.000 1.220 22 N CA 0.825 53.865 53.050 -0.016 0.000 0.928 22 N CB 0.148 38.627 38.487 -0.014 0.000 0.997 22 N HN 0.429 nan 8.380 nan 0.000 0.447 23 Q N -0.603 119.182 119.800 -0.024 0.000 2.081 23 Q HA 0.115 4.458 4.340 0.004 0.000 0.220 23 Q C 1.307 177.292 176.000 -0.026 0.000 0.775 23 Q CA -0.239 55.548 55.803 -0.025 0.000 0.983 23 Q CB 0.545 29.260 28.738 -0.038 0.000 1.188 23 Q HN 0.315 nan 8.270 nan 0.000 0.458 24 K N 1.860 122.244 120.400 -0.026 0.000 2.113 24 K HA -0.178 4.145 4.320 0.004 0.000 0.208 24 K C 1.822 178.430 176.600 0.014 0.000 1.047 24 K CA 1.391 57.668 56.287 -0.017 0.000 0.928 24 K CB 0.037 32.530 32.500 -0.012 0.000 0.716 24 K HN 0.149 nan 8.250 nan 0.000 0.446 25 A N 1.181 124.008 122.820 0.013 0.000 1.852 25 A HA -0.207 4.116 4.320 0.004 0.000 0.217 25 A C 2.293 179.900 177.584 0.038 0.000 1.215 25 A CA 2.353 54.403 52.037 0.022 0.000 0.641 25 A CB -1.169 17.836 19.000 0.010 0.000 0.838 25 A HN 0.179 nan 8.150 nan 0.000 0.450 26 V N -0.121 119.811 119.914 0.031 0.000 2.222 26 V HA -0.379 3.744 4.120 0.004 0.000 0.252 26 V C 3.078 179.237 176.094 0.108 0.000 1.060 26 V CA 2.748 65.077 62.300 0.049 0.000 1.027 26 V CB -1.565 30.279 31.823 0.035 0.000 0.644 26 V HN 0.733 nan 8.190 nan 0.000 0.448 27 A N 0.164 123.049 122.820 0.108 0.000 1.892 27 A HA -0.309 4.013 4.320 0.004 0.000 0.218 27 A C 2.037 179.819 177.584 0.331 0.000 1.188 27 A CA 2.370 54.545 52.037 0.230 0.000 0.631 27 A CB -0.843 18.147 19.000 -0.017 0.000 0.822 27 A HN 0.659 nan 8.150 nan 0.000 0.447 28 N N 0.083 118.898 118.700 0.192 0.000 2.018 28 N HA -0.177 4.566 4.740 0.004 0.000 0.196 28 N C 2.126 177.730 175.510 0.156 0.000 1.043 28 N CA 1.906 55.055 53.050 0.165 0.000 0.856 28 N CB -0.846 37.697 38.487 0.093 0.000 1.042 28 N HN 0.533 nan 8.380 nan 0.000 0.423 29 S N 0.393 116.164 115.700 0.119 0.000 2.383 29 S HA -0.091 4.382 4.470 0.004 0.000 0.229 29 S C 1.907 176.601 174.600 0.156 0.000 1.030 29 S CA 0.601 58.859 58.200 0.097 0.000 1.002 29 S CB -0.269 62.950 63.200 0.033 0.000 0.829 29 S HN 0.147 nan 8.310 nan 0.000 0.467 30 L N 1.886 123.229 121.223 0.200 0.000 2.046 30 L HA 0.031 4.374 4.340 0.004 0.000 0.208 30 L C 2.568 179.587 176.870 0.249 0.000 1.077 30 L CA 1.776 56.768 54.840 0.253 0.000 0.747 30 L CB -0.852 41.404 42.059 0.329 0.000 0.896 30 L HN 0.244 nan 8.230 nan 0.000 0.432 31 K N -0.636 119.899 120.400 0.224 0.000 2.002 31 K HA -0.125 4.198 4.320 0.004 0.000 0.209 31 K C 2.162 178.748 176.600 -0.022 0.000 1.048 31 K CA 1.707 58.026 56.287 0.054 0.000 0.930 31 K CB -0.215 32.313 32.500 0.046 0.000 0.714 31 K HN 0.517 nan 8.250 nan 0.000 0.438 32 S N 0.394 116.130 115.700 0.059 0.000 2.368 32 S HA -0.164 4.308 4.470 0.004 0.000 0.225 32 S C 1.872 176.556 174.600 0.140 0.000 1.030 32 S CA 0.739 58.972 58.200 0.055 0.000 0.999 32 S CB -0.936 62.312 63.200 0.080 0.000 0.844 32 S HN 0.489 nan 8.310 nan 0.000 0.459 33 W N 3.269 124.556 121.300 -0.022 0.000 2.333 33 W HA -0.227 4.435 4.660 0.002 0.000 0.316 33 W C 2.457 178.963 176.519 -0.022 0.000 1.215 33 W CA 1.639 58.974 57.345 -0.016 0.000 1.278 33 W CB -0.499 28.962 29.460 0.002 0.000 1.154 33 W HN 0.408 nan 8.180 nan 0.000 0.486 34 N N 0.984 119.726 118.700 0.070 0.000 2.036 34 N HA -0.263 4.479 4.740 0.004 0.000 0.195 34 N C 1.481 176.907 175.510 -0.140 0.000 1.037 34 N CA 2.495 55.518 53.050 -0.044 0.000 0.855 34 N CB -0.628 37.915 38.487 0.094 0.000 1.033 34 N HN 0.344 nan 8.380 nan 0.000 0.423 35 E N -0.448 119.661 120.200 -0.153 0.000 2.031 35 E HA -0.127 4.225 4.350 0.004 0.000 0.193 35 E C 2.009 178.514 176.600 -0.159 0.000 0.994 35 E CA 1.777 58.074 56.400 -0.173 0.000 0.800 35 E CB -0.261 29.327 29.700 -0.187 0.000 0.752 35 E HN 0.382 nan 8.360 nan 0.000 0.447 36 T N 1.582 116.047 114.554 -0.149 0.000 2.565 36 T HA -0.243 4.110 4.350 0.004 0.000 0.265 36 T C 1.899 176.423 174.700 -0.293 0.000 1.082 36 T CA 1.413 63.401 62.100 -0.187 0.000 1.173 36 T CB -0.510 68.249 68.868 -0.182 0.000 0.864 36 T HN 0.090 nan 8.240 nan 0.000 0.425 37 L N 0.446 121.389 121.223 -0.467 0.000 2.013 37 L HA -0.206 4.137 4.340 0.004 0.000 0.212 37 L C 2.917 179.628 176.870 -0.265 0.000 1.073 37 L CA 1.677 56.228 54.840 -0.482 0.000 0.753 37 L CB -1.067 40.637 42.059 -0.591 0.000 0.890 37 L HN 0.390 nan 8.230 nan 0.000 0.432 38 T N -0.975 113.459 114.554 -0.200 0.000 2.652 38 T HA -0.186 4.167 4.350 0.004 0.000 0.267 38 T C 2.038 176.669 174.700 -0.115 0.000 1.039 38 T CA 1.695 63.718 62.100 -0.129 0.000 1.153 38 T CB -0.296 68.511 68.868 -0.102 0.000 0.863 38 T HN 0.371 nan 8.240 nan 0.000 0.428 39 S N 1.581 117.209 115.700 -0.121 0.000 2.374 39 S HA -0.187 4.286 4.470 0.004 0.000 0.227 39 S C 2.046 176.590 174.600 -0.092 0.000 1.037 39 S CA 1.366 59.510 58.200 -0.095 0.000 1.024 39 S CB -0.374 62.773 63.200 -0.089 0.000 0.861 39 S HN 0.281 nan 8.310 nan 0.000 0.456 40 R N 1.704 122.131 120.500 -0.122 0.000 2.097 40 R HA -0.010 4.332 4.340 0.004 0.000 0.236 40 R C 2.047 178.295 176.300 -0.087 0.000 1.135 40 R CA 1.610 57.642 56.100 -0.112 0.000 0.934 40 R CB -1.260 28.944 30.300 -0.160 0.000 0.846 40 R HN 0.442 nan 8.270 nan 0.000 0.431 41 L N 0.240 121.407 121.223 -0.093 0.000 2.261 41 L HA -0.084 4.259 4.340 0.004 0.000 0.216 41 L C 2.402 179.242 176.870 -0.050 0.000 1.114 41 L CA 1.375 56.175 54.840 -0.067 0.000 0.777 41 L CB -0.521 41.498 42.059 -0.067 0.000 0.910 41 L HN 0.349 nan 8.230 nan 0.000 0.440 42 A N -0.601 122.187 122.820 -0.052 0.000 2.015 42 A HA -0.195 4.128 4.320 0.004 0.000 0.219 42 A C 2.430 179.994 177.584 -0.034 0.000 1.163 42 A CA 2.133 54.146 52.037 -0.040 0.000 0.646 42 A CB -0.657 18.317 19.000 -0.043 0.000 0.806 42 A HN 0.503 nan 8.150 nan 0.000 0.448 43 T N -3.841 110.691 114.554 -0.037 0.000 3.000 43 T HA 0.318 4.670 4.350 0.004 0.000 0.248 43 T C 0.563 175.248 174.700 -0.025 0.000 1.034 43 T CA -0.147 61.935 62.100 -0.030 0.000 1.060 43 T CB -0.208 68.641 68.868 -0.032 0.000 0.983 43 T HN 0.134 nan 8.240 nan 0.000 0.482 44 L N 4.047 125.252 121.223 -0.029 0.000 2.312 44 L HA 0.387 4.729 4.340 0.004 0.000 0.287 44 L C -2.133 174.728 176.870 -0.015 0.000 1.091 44 L CA -2.087 52.739 54.840 -0.022 0.000 0.846 44 L CB 0.880 42.921 42.059 -0.029 0.000 1.219 44 L HN 0.217 nan 8.230 nan 0.000 0.439 45 P HA 0.061 nan 4.420 nan 0.000 0.271 45 P C 0.532 177.835 177.300 0.004 0.000 1.216 45 P CA -0.344 62.755 63.100 -0.001 0.000 0.776 45 P CB 0.709 32.412 31.700 0.005 0.000 0.881 46 E N 2.330 122.534 120.200 0.005 0.000 2.119 46 E HA -0.215 4.137 4.350 0.004 0.000 0.221 46 E C 0.150 176.761 176.600 0.018 0.000 1.062 46 E CA 1.800 58.206 56.400 0.009 0.000 0.894 46 E CB -0.391 29.316 29.700 0.012 0.000 0.785 46 E HN 0.596 nan 8.360 nan 0.000 0.472 47 K N 0.610 121.027 120.400 0.028 0.000 2.350 47 K HA 0.452 4.774 4.320 0.004 0.000 0.241 47 K C -2.516 174.115 176.600 0.051 0.000 0.994 47 K CA -1.986 54.328 56.287 0.045 0.000 0.839 47 K CB 1.638 34.174 32.500 0.060 0.000 1.244 47 K HN -0.089 nan 8.250 nan 0.000 0.443 48 P HA 0.228 nan 4.420 nan 0.000 0.276 48 P C -2.503 174.838 177.300 0.068 0.000 1.252 48 P CA -1.193 61.948 63.100 0.068 0.000 0.802 48 P CB -0.471 31.285 31.700 0.093 0.000 1.035 49 P HA -0.009 nan 4.420 nan 0.000 0.266 49 P C -0.061 177.255 177.300 0.028 0.000 1.180 49 P CA 0.237 63.350 63.100 0.023 0.000 0.765 49 P CB 0.097 31.795 31.700 -0.002 0.000 0.806 50 A N 2.715 125.547 122.820 0.020 0.000 2.251 50 A HA 0.421 4.743 4.320 0.004 0.000 0.277 50 A C 0.296 177.799 177.584 -0.136 0.000 1.313 50 A CA -0.090 51.948 52.037 0.002 0.000 0.813 50 A CB -0.042 18.986 19.000 0.046 0.000 1.210 50 A HN 0.545 nan 8.150 nan 0.000 0.509 51 I N -0.498 119.901 120.570 -0.284 0.000 2.500 51 I HA 0.149 4.322 4.170 0.004 0.000 0.286 51 I C -1.037 174.779 176.117 -0.501 0.000 1.063 51 I CA -0.429 60.537 61.300 -0.555 0.000 1.062 51 I CB 1.862 39.147 38.000 -1.192 0.000 1.223 51 I HN 0.590 nan 8.210 nan 0.000 0.435 52 D N 6.020 126.327 120.400 -0.155 0.000 2.479 52 D HA -0.037 4.606 4.640 0.004 0.000 0.253 52 D C 0.715 177.102 176.300 0.145 0.000 1.278 52 D CA 0.360 54.367 54.000 0.011 0.000 1.145 52 D CB 0.186 40.983 40.800 -0.005 0.000 1.118 52 D HN 0.370 nan 8.370 nan 0.000 0.513 53 W N 2.729 124.131 121.300 0.170 0.000 2.355 53 W HA -0.174 4.488 4.660 0.004 0.000 0.309 53 W C 2.510 179.111 176.519 0.137 0.000 1.206 53 W CA 0.919 58.359 57.345 0.159 0.000 1.284 53 W CB -0.509 28.986 29.460 0.058 0.000 1.145 53 W HN 0.446 nan 8.180 nan 0.000 0.502 54 A N 0.244 123.255 122.820 0.319 0.000 1.884 54 A HA -0.358 3.965 4.320 0.004 0.000 0.219 54 A C 1.785 179.446 177.584 0.128 0.000 1.197 54 A CA 2.111 54.259 52.037 0.185 0.000 0.637 54 A CB -1.720 17.365 19.000 0.141 0.000 0.827 54 A HN 0.494 nan 8.150 nan 0.000 0.450 55 Y N -0.745 119.557 120.300 0.002 0.000 2.081 55 Y HA -0.334 4.218 4.550 0.004 0.000 0.280 55 Y C 2.195 178.015 175.900 -0.134 0.000 1.163 55 Y CA 2.121 60.146 58.100 -0.124 0.000 1.135 55 Y CB -0.834 37.461 38.460 -0.275 0.000 0.970 55 Y HN 0.399 nan 8.280 nan 0.000 0.498 56 Y N 0.496 120.619 120.300 -0.296 0.000 2.145 56 Y HA -0.222 4.331 4.550 0.004 0.000 0.286 56 Y C 2.765 178.513 175.900 -0.253 0.000 1.145 56 Y CA 2.013 59.877 58.100 -0.393 0.000 1.148 56 Y CB -0.584 37.791 38.460 -0.140 0.000 0.981 56 Y HN 0.069 nan 8.280 nan 0.000 0.507 57 K N 0.425 120.867 120.400 0.070 0.000 2.089 57 K HA -0.281 4.041 4.320 0.004 0.000 0.210 57 K C 2.226 178.793 176.600 -0.054 0.000 1.048 57 K CA 1.417 57.722 56.287 0.029 0.000 0.926 57 K CB -0.366 32.180 32.500 0.077 0.000 0.714 57 K HN 0.314 nan 8.250 nan 0.000 0.448 58 A N 0.967 123.723 122.820 -0.106 0.000 1.972 58 A HA -0.107 4.215 4.320 0.004 0.000 0.219 58 A C 0.592 178.064 177.584 -0.187 0.000 1.169 58 A CA 1.326 53.286 52.037 -0.128 0.000 0.635 58 A CB -0.159 18.780 19.000 -0.101 0.000 0.810 58 A HN 0.424 nan 8.150 nan 0.000 0.446 59 N N -0.334 118.173 118.700 -0.321 0.000 2.904 59 N HA 0.381 5.124 4.740 0.004 0.000 0.257 59 N C -0.781 174.625 175.510 -0.173 0.000 1.363 59 N CA 0.003 52.895 53.050 -0.263 0.000 0.856 59 N CB 1.546 39.801 38.487 -0.385 0.000 1.166 59 N HN 0.199 nan 8.380 nan 0.000 0.499 60 V N 0.185 120.036 119.914 -0.106 0.000 4.665 60 V HA 0.874 4.996 4.120 0.004 0.000 0.293 60 V C -0.207 175.853 176.094 -0.057 0.000 1.444 60 V CA 0.124 62.379 62.300 -0.074 0.000 0.868 60 V CB 1.782 33.564 31.823 -0.069 0.000 1.311 60 V HN 0.424 nan 8.190 nan 0.000 0.455 61 A N -0.890 121.898 122.820 -0.052 0.000 1.595 61 A HA 0.331 4.654 4.320 0.004 0.000 0.199 61 A C 0.299 177.860 177.584 -0.040 0.000 1.987 61 A CA -0.172 51.841 52.037 -0.040 0.000 1.632 61 A CB -0.112 18.868 19.000 -0.032 0.000 1.535 61 A HN 0.455 nan 8.150 nan 0.000 0.299 62 K N 1.738 122.107 120.400 -0.051 0.000 2.298 62 K HA 0.590 4.913 4.320 0.004 0.000 0.280 62 K C 1.214 177.779 176.600 -0.058 0.000 1.032 62 K CA 0.564 56.820 56.287 -0.051 0.000 0.958 62 K CB 1.304 33.766 32.500 -0.062 0.000 0.978 62 K HN 0.486 nan 8.250 nan 0.000 0.472 63 A N 3.362 126.157 122.820 -0.041 0.000 3.071 63 A HA -0.114 4.209 4.320 0.004 0.000 0.173 63 A C 1.354 178.913 177.584 -0.041 0.000 0.902 63 A CA 1.712 53.728 52.037 -0.034 0.000 1.098 63 A CB -1.168 17.820 19.000 -0.020 0.000 0.802 63 A HN 0.749 nan 8.150 nan 0.000 0.562 64 G N -1.125 107.658 108.800 -0.029 0.000 3.452 64 G HA2 0.334 4.296 3.960 0.004 0.000 0.258 64 G HA3 0.334 4.296 3.960 0.004 0.000 0.258 64 G C 0.795 175.672 174.900 -0.039 0.000 1.305 64 G CA 0.399 45.484 45.100 -0.025 0.000 1.514 64 G HN 0.480 nan 8.290 nan 0.000 0.593 65 L N 0.384 121.545 121.223 -0.103 0.000 1.976 65 L HA -0.079 4.263 4.340 0.004 0.000 0.209 65 L C 2.854 179.551 176.870 -0.289 0.000 1.071 65 L CA 1.719 56.411 54.840 -0.247 0.000 0.746 65 L CB -0.331 41.502 42.059 -0.375 0.000 0.890 65 L HN 0.144 nan 8.230 nan 0.000 0.432 66 V N 0.207 120.010 119.914 -0.186 0.000 2.252 66 V HA -0.371 3.752 4.120 0.004 0.000 0.249 66 V C 2.318 178.449 176.094 0.062 0.000 1.056 66 V CA 2.134 64.442 62.300 0.014 0.000 1.022 66 V CB -1.107 30.775 31.823 0.098 0.000 0.641 66 V HN 0.504 nan 8.190 nan 0.000 0.445 67 D N -0.017 120.387 120.400 0.005 0.000 2.106 67 D HA -0.224 4.419 4.640 0.004 0.000 0.191 67 D C 1.950 178.246 176.300 -0.007 0.000 0.997 67 D CA 1.893 55.874 54.000 -0.031 0.000 0.834 67 D CB -0.578 40.209 40.800 -0.021 0.000 0.956 67 D HN 0.540 nan 8.370 nan 0.000 0.448 68 D N -0.534 119.906 120.400 0.067 0.000 2.133 68 D HA -0.199 4.444 4.640 0.004 0.000 0.192 68 D C 1.910 178.377 176.300 0.278 0.000 1.001 68 D CA 1.014 55.112 54.000 0.162 0.000 0.844 68 D CB -0.183 40.751 40.800 0.223 0.000 0.944 68 D HN 0.034 nan 8.370 nan 0.000 0.447 69 F N 0.868 120.820 119.950 0.004 0.000 2.098 69 F HA 0.054 4.584 4.527 0.004 0.000 0.294 69 F C 2.535 178.243 175.800 -0.154 0.000 1.107 69 F CA 1.065 59.111 58.000 0.077 0.000 1.234 69 F CB -1.127 38.041 39.000 0.280 0.000 1.002 69 F HN 0.093 nan 8.300 nan 0.000 0.472 70 E N 0.540 120.419 120.200 -0.534 0.000 2.049 70 E HA -0.262 4.091 4.350 0.004 0.000 0.198 70 E C 2.176 178.461 176.600 -0.525 0.000 1.007 70 E CA 1.746 57.260 56.400 -1.477 0.000 0.809 70 E CB -0.024 28.697 29.700 -1.632 0.000 0.749 70 E HN 0.297 nan 8.360 nan 0.000 0.450 71 K N 0.463 120.699 120.400 -0.273 0.000 1.980 71 K HA -0.235 4.087 4.320 0.004 0.000 0.223 71 K C 2.275 178.849 176.600 -0.043 0.000 1.052 71 K CA 2.206 58.422 56.287 -0.117 0.000 0.974 71 K CB -0.189 32.273 32.500 -0.064 0.000 0.734 71 K HN 0.001 nan 8.250 nan 0.000 0.447 72 K N -0.134 120.263 120.400 -0.006 0.000 2.127 72 K HA -0.224 4.098 4.320 0.004 0.000 0.208 72 K C 2.004 178.624 176.600 0.034 0.000 1.047 72 K CA 1.824 58.111 56.287 -0.001 0.000 0.927 72 K CB -0.296 32.186 32.500 -0.031 0.000 0.716 72 K HN 0.137 nan 8.250 nan 0.000 0.450 73 F N 2.248 122.171 119.950 -0.045 0.000 2.031 73 F HA -0.153 4.377 4.527 0.004 0.000 0.295 73 F C 0.711 176.526 175.800 0.025 0.000 1.133 73 F CA 1.001 59.031 58.000 0.050 0.000 1.188 73 F CB -0.178 38.981 39.000 0.266 0.000 0.974 73 F HN -0.034 nan 8.300 nan 0.000 0.473 74 N N 0.826 119.664 118.700 0.230 0.000 2.381 74 N HA 0.160 4.903 4.740 0.004 0.000 0.241 74 N C 0.759 176.250 175.510 -0.032 0.000 1.279 74 N CA 0.960 54.053 53.050 0.072 0.000 0.896 74 N CB 0.135 38.682 38.487 0.101 0.000 1.118 74 N HN 0.547 nan 8.380 nan 0.000 0.438 75 A N -0.743 122.048 122.820 -0.047 0.000 2.790 75 A HA -0.234 4.088 4.320 0.004 0.000 0.277 75 A C 0.086 177.629 177.584 -0.069 0.000 1.435 75 A CA 0.807 52.814 52.037 -0.049 0.000 0.877 75 A CB -2.130 16.851 19.000 -0.031 0.000 1.007 75 A HN 0.571 nan 8.150 nan 0.000 0.613 76 L N 0.320 121.476 121.223 -0.113 0.000 2.265 76 L HA 0.514 4.856 4.340 0.004 0.000 0.289 76 L C 0.051 176.841 176.870 -0.133 0.000 1.033 76 L CA -0.244 54.523 54.840 -0.121 0.000 0.814 76 L CB 0.832 42.800 42.059 -0.153 0.000 1.203 76 L HN 0.191 nan 8.230 nan 0.000 0.423 77 K N 5.616 125.962 120.400 -0.090 0.000 2.292 77 K HA 0.318 4.640 4.320 0.004 0.000 0.270 77 K C -0.807 175.752 176.600 -0.069 0.000 1.062 77 K CA -0.754 55.487 56.287 -0.076 0.000 0.916 77 K CB 1.488 33.958 32.500 -0.051 0.000 1.166 77 K HN 0.407 nan 8.250 nan 0.000 0.458 78 V N 5.609 125.475 119.914 -0.079 0.000 2.529 78 V HA 0.018 4.140 4.120 0.004 0.000 0.292 78 V C -1.313 174.760 176.094 -0.036 0.000 1.028 78 V CA -1.123 61.141 62.300 -0.060 0.000 1.074 78 V CB -0.204 31.580 31.823 -0.065 0.000 0.958 78 V HN 0.671 nan 8.190 nan 0.000 0.481 79 P HA 0.331 nan 4.420 nan 0.000 0.276 79 P C -0.513 176.786 177.300 -0.002 0.000 1.230 79 P CA -0.269 62.825 63.100 -0.011 0.000 0.776 79 P CB 0.695 32.392 31.700 -0.006 0.000 0.888 80 I N 4.715 125.287 120.570 0.003 0.000 2.441 80 I HA 0.149 4.321 4.170 0.004 0.000 0.287 80 I C -1.386 174.749 176.117 0.030 0.000 1.049 80 I CA -2.004 59.305 61.300 0.015 0.000 1.381 80 I CB -0.162 37.847 38.000 0.015 0.000 1.409 80 I HN 0.250 nan 8.210 nan 0.000 0.523 81 P HA 0.031 nan 4.420 nan 0.000 0.264 81 P C -0.432 176.923 177.300 0.092 0.000 1.193 81 P CA -0.041 63.109 63.100 0.083 0.000 0.763 81 P CB 0.358 32.124 31.700 0.111 0.000 0.810 82 E N 1.629 121.868 120.200 0.066 0.000 2.465 82 E HA -0.075 4.278 4.350 0.004 0.000 0.260 82 E C 0.193 176.814 176.600 0.035 0.000 0.980 82 E CA 0.160 56.569 56.400 0.015 0.000 0.927 82 E CB 0.310 29.978 29.700 -0.052 0.000 0.934 82 E HN 0.403 nan 8.360 nan 0.000 0.459 83 D N 3.704 124.115 120.400 0.019 0.000 2.508 83 D HA -0.026 4.617 4.640 0.004 0.000 0.224 83 D C 0.298 176.441 176.300 -0.262 0.000 1.171 83 D CA -0.039 53.981 54.000 0.033 0.000 1.006 83 D CB 0.046 40.899 40.800 0.090 0.000 1.073 83 D HN 0.334 nan 8.370 nan 0.000 0.513 84 K N 1.792 121.694 120.400 -0.830 0.000 2.469 84 K HA 0.023 4.345 4.320 0.004 0.000 0.201 84 K C 0.097 176.252 176.600 -0.741 0.000 1.028 84 K CA 0.006 55.842 56.287 -0.751 0.000 1.170 84 K CB -0.088 32.037 32.500 -0.625 0.000 0.874 84 K HN 0.333 nan 8.250 nan 0.000 0.507 85 Y N 0.408 120.721 120.300 0.022 0.000 2.498 85 Y HA 0.123 4.675 4.550 0.003 0.000 0.259 85 Y C 0.802 176.717 175.900 0.026 0.000 1.086 85 Y CA -0.496 57.620 58.100 0.026 0.000 1.287 85 Y CB 0.305 38.787 38.460 0.037 0.000 1.146 85 Y HN -0.101 nan 8.280 nan 0.000 0.523 86 T N 1.916 116.536 114.554 0.111 0.000 4.622 86 T HA 0.204 4.556 4.350 0.004 0.000 0.223 86 T C 1.348 176.072 174.700 0.040 0.000 0.939 86 T CA 0.557 62.702 62.100 0.074 0.000 1.070 86 T CB -0.201 68.701 68.868 0.057 0.000 1.391 86 T HN 0.450 nan 8.240 nan 0.000 1.063 87 A N 1.969 124.818 122.820 0.048 0.000 2.218 87 A HA -0.016 4.306 4.320 0.004 0.000 0.209 87 A C 2.410 180.017 177.584 0.038 0.000 1.168 87 A CA -0.080 51.978 52.037 0.034 0.000 0.804 87 A CB -0.004 19.016 19.000 0.035 0.000 0.834 87 A HN 0.623 nan 8.150 nan 0.000 0.482 88 Q N 0.208 120.038 119.800 0.050 0.000 2.020 88 Q HA -0.124 4.219 4.340 0.004 0.000 0.202 88 Q C 1.927 177.947 176.000 0.034 0.000 0.982 88 Q CA 1.749 57.579 55.803 0.046 0.000 0.838 88 Q CB -1.574 27.198 28.738 0.057 0.000 0.899 88 Q HN 0.274 nan 8.270 nan 0.000 0.423 89 V N 3.364 123.297 119.914 0.031 0.000 2.280 89 V HA -0.353 3.769 4.120 0.004 0.000 0.258 89 V C 2.049 178.154 176.094 0.018 0.000 1.081 89 V CA 2.591 64.904 62.300 0.022 0.000 1.070 89 V CB -0.949 30.885 31.823 0.018 0.000 0.666 89 V HN 0.451 nan 8.190 nan 0.000 0.450 90 D N 0.787 121.197 120.400 0.018 0.000 2.075 90 D HA -0.127 4.516 4.640 0.004 0.000 0.196 90 D C 2.180 178.489 176.300 0.015 0.000 0.985 90 D CA 1.595 55.603 54.000 0.014 0.000 0.834 90 D CB -1.022 39.785 40.800 0.012 0.000 0.987 90 D HN 0.468 nan 8.370 nan 0.000 0.452 91 A N 0.719 123.550 122.820 0.018 0.000 2.032 91 A HA -0.298 4.024 4.320 0.004 0.000 0.221 91 A C 2.108 179.701 177.584 0.016 0.000 1.165 91 A CA 2.185 54.233 52.037 0.018 0.000 0.645 91 A CB -0.831 18.182 19.000 0.022 0.000 0.807 91 A HN 0.429 nan 8.150 nan 0.000 0.453 92 E N 0.157 120.367 120.200 0.017 0.000 2.001 92 E HA -0.267 4.086 4.350 0.004 0.000 0.193 92 E C 2.029 178.635 176.600 0.010 0.000 0.994 92 E CA 1.293 57.701 56.400 0.014 0.000 0.815 92 E CB -0.418 29.290 29.700 0.015 0.000 0.770 92 E HN 0.730 nan 8.360 nan 0.000 0.453 93 E N 0.490 120.696 120.200 0.011 0.000 2.208 93 E HA -0.356 3.996 4.350 0.004 0.000 0.202 93 E C 1.983 178.588 176.600 0.010 0.000 1.014 93 E CA 1.792 58.197 56.400 0.010 0.000 0.819 93 E CB -0.134 29.572 29.700 0.009 0.000 0.735 93 E HN 0.024 nan 8.360 nan 0.000 0.469 94 K N 1.293 121.699 120.400 0.010 0.000 2.002 94 K HA -0.209 4.114 4.320 0.004 0.000 0.209 94 K C 1.933 178.538 176.600 0.009 0.000 1.048 94 K CA 2.063 58.355 56.287 0.009 0.000 0.930 94 K CB -0.274 32.231 32.500 0.009 0.000 0.714 94 K HN 0.441 nan 8.250 nan 0.000 0.438 95 E N -0.231 119.973 120.200 0.007 0.000 2.516 95 E HA -0.108 4.244 4.350 0.004 0.000 0.199 95 E C 0.357 176.961 176.600 0.006 0.000 1.069 95 E CA 1.153 57.555 56.400 0.004 0.000 0.876 95 E CB 0.022 29.721 29.700 -0.003 0.000 0.843 95 E HN 0.289 nan 8.360 nan 0.000 0.530 96 D N 0.317 120.723 120.400 0.010 0.000 2.262 96 D HA -0.060 4.582 4.640 0.004 0.000 0.212 96 D C 2.014 178.327 176.300 0.021 0.000 0.964 96 D CA 0.908 54.917 54.000 0.015 0.000 0.875 96 D CB -0.263 40.545 40.800 0.013 0.000 0.996 96 D HN 0.169 nan 8.370 nan 0.000 0.497 97 V N 1.436 121.361 119.914 0.018 0.000 2.278 97 V HA -0.285 3.837 4.120 0.004 0.000 0.251 97 V C 2.297 178.407 176.094 0.027 0.000 1.062 97 V CA 1.682 63.993 62.300 0.019 0.000 1.038 97 V CB -0.479 31.353 31.823 0.014 0.000 0.646 97 V HN 0.104 nan 8.190 nan 0.000 0.447 98 K N 0.513 120.928 120.400 0.025 0.000 1.992 98 K HA -0.028 4.294 4.320 0.004 0.000 0.210 98 K C 2.634 179.264 176.600 0.049 0.000 1.036 98 K CA 1.767 58.073 56.287 0.031 0.000 0.946 98 K CB -1.033 31.478 32.500 0.018 0.000 0.742 98 K HN 0.585 nan 8.250 nan 0.000 0.442 99 S N 1.156 116.874 115.700 0.030 0.000 2.343 99 S HA -0.181 4.291 4.470 0.004 0.000 0.212 99 S C 2.318 176.966 174.600 0.080 0.000 1.033 99 S CA 1.539 59.755 58.200 0.026 0.000 1.004 99 S CB -1.097 62.081 63.200 -0.038 0.000 0.977 99 S HN 0.442 nan 8.310 nan 0.000 0.427 100 C N 2.627 121.959 119.300 0.052 0.000 4.177 100 C HA -0.193 4.270 4.460 0.004 0.000 0.275 100 C C 3.099 178.148 174.990 0.098 0.000 1.135 100 C CA 2.665 61.724 59.018 0.068 0.000 1.815 100 C CB -1.859 25.905 27.740 0.040 0.000 1.624 100 C HN 0.850 nan 8.230 nan 0.000 0.350 101 A N -0.050 122.809 122.820 0.065 0.000 1.859 101 A HA -0.262 4.060 4.320 0.004 0.000 0.218 101 A C 2.031 179.653 177.584 0.063 0.000 1.209 101 A CA 2.870 54.938 52.037 0.052 0.000 0.639 101 A CB -1.398 17.622 19.000 0.032 0.000 0.835 101 A HN 0.921 nan 8.150 nan 0.000 0.450 102 E N -0.915 119.327 120.200 0.070 0.000 2.033 102 E HA -0.214 4.138 4.350 0.004 0.000 0.199 102 E C 1.756 178.401 176.600 0.074 0.000 1.011 102 E CA 1.925 58.361 56.400 0.060 0.000 0.815 102 E CB -0.545 29.193 29.700 0.063 0.000 0.755 102 E HN 0.558 nan 8.360 nan 0.000 0.451 103 F N 0.542 120.489 119.950 -0.004 0.000 2.075 103 F HA -0.137 4.390 4.527 -0.001 0.000 0.297 103 F C 1.930 177.729 175.800 -0.002 0.000 1.113 103 F CA 1.657 59.655 58.000 -0.003 0.000 1.218 103 F CB -0.275 38.724 39.000 -0.002 0.000 0.984 103 F HN 0.052 nan 8.300 nan 0.000 0.472 104 L N -0.317 121.017 121.223 0.184 0.000 2.042 104 L HA -0.251 4.091 4.340 0.004 0.000 0.210 104 L C 2.334 179.154 176.870 -0.083 0.000 1.076 104 L CA 1.830 56.713 54.840 0.073 0.000 0.749 104 L CB -1.372 40.770 42.059 0.139 0.000 0.893 104 L HN 0.196 nan 8.230 nan 0.000 0.432 105 T N -0.939 113.579 114.554 -0.059 0.000 2.708 105 T HA -0.244 4.109 4.350 0.004 0.000 0.266 105 T C 1.908 176.530 174.700 -0.131 0.000 1.037 105 T CA 1.433 63.490 62.100 -0.072 0.000 1.146 105 T CB -0.220 68.623 68.868 -0.042 0.000 0.865 105 T HN 0.394 nan 8.240 nan 0.000 0.435 106 Q N 0.549 120.234 119.800 -0.191 0.000 2.046 106 Q HA -0.039 4.303 4.340 0.004 0.000 0.200 106 Q C 2.712 178.530 176.000 -0.302 0.000 0.975 106 Q CA 1.311 56.977 55.803 -0.228 0.000 0.836 106 Q CB -0.303 28.299 28.738 -0.227 0.000 0.896 106 Q HN 0.394 nan 8.270 nan 0.000 0.428 107 S N 0.613 116.020 115.700 -0.488 0.000 2.374 107 S HA -0.224 4.248 4.470 0.004 0.000 0.227 107 S C 1.752 176.236 174.600 -0.193 0.000 1.037 107 S CA 1.525 59.474 58.200 -0.418 0.000 1.024 107 S CB -0.013 62.852 63.200 -0.557 0.000 0.861 107 S HN 0.223 nan 8.310 nan 0.000 0.456 108 K N -0.331 119.980 120.400 -0.148 0.000 2.057 108 K HA -0.082 4.240 4.320 0.004 0.000 0.207 108 K C 2.431 178.978 176.600 -0.088 0.000 1.049 108 K CA 1.707 57.947 56.287 -0.079 0.000 0.931 108 K CB -0.579 31.888 32.500 -0.055 0.000 0.714 108 K HN 0.337 nan 8.250 nan 0.000 0.440 109 T N 0.228 114.711 114.554 -0.117 0.000 2.821 109 T HA -0.088 4.264 4.350 0.004 0.000 0.267 109 T C 1.854 176.457 174.700 -0.162 0.000 1.046 109 T CA 1.119 63.148 62.100 -0.117 0.000 1.139 109 T CB 0.027 68.829 68.868 -0.109 0.000 0.871 109 T HN 0.154 nan 8.240 nan 0.000 0.454 110 R N 0.307 120.680 120.500 -0.211 0.000 2.075 110 R HA 0.043 4.385 4.340 0.004 0.000 0.232 110 R C 2.431 178.529 176.300 -0.337 0.000 1.126 110 R CA 1.244 57.132 56.100 -0.353 0.000 0.963 110 R CB -0.393 29.700 30.300 -0.346 0.000 0.858 110 R HN 0.392 nan 8.270 nan 0.000 0.435 111 I N 1.336 121.855 120.570 -0.086 0.000 2.286 111 I HA -0.298 3.875 4.170 0.004 0.000 0.248 111 I C 1.571 177.716 176.117 0.046 0.000 1.115 111 I CA 1.689 63.041 61.300 0.087 0.000 1.392 111 I CB -0.332 37.719 38.000 0.084 0.000 1.065 111 I HN 0.349 nan 8.210 nan 0.000 0.418 112 Q N 0.730 120.514 119.800 -0.027 0.000 2.002 112 Q HA -0.258 4.084 4.340 0.004 0.000 0.204 112 Q C 2.032 178.017 176.000 -0.025 0.000 0.988 112 Q CA 2.499 58.288 55.803 -0.022 0.000 0.843 112 Q CB -0.229 28.484 28.738 -0.041 0.000 0.908 112 Q HN 0.706 nan 8.270 nan 0.000 0.420 113 E N -0.014 120.127 120.200 -0.099 0.000 2.051 113 E HA -0.227 4.125 4.350 0.004 0.000 0.192 113 E C 1.884 178.484 176.600 -0.000 0.000 0.991 113 E CA 1.163 57.507 56.400 -0.093 0.000 0.799 113 E CB -0.899 28.702 29.700 -0.165 0.000 0.748 113 E HN 0.485 nan 8.360 nan 0.000 0.449 114 Y N 2.168 122.458 120.300 -0.016 0.000 2.062 114 Y HA -0.288 4.264 4.550 0.003 0.000 0.276 114 Y C 2.653 178.547 175.900 -0.009 0.000 1.189 114 Y CA 1.558 59.650 58.100 -0.012 0.000 1.130 114 Y CB -0.176 38.277 38.460 -0.012 0.000 0.959 114 Y HN 0.136 nan 8.280 nan 0.000 0.499 115 E N 0.265 120.569 120.200 0.172 0.000 2.051 115 E HA -0.267 4.085 4.350 0.004 0.000 0.192 115 E C 2.106 178.740 176.600 0.056 0.000 0.991 115 E CA 1.391 57.842 56.400 0.086 0.000 0.799 115 E CB -0.260 29.475 29.700 0.059 0.000 0.748 115 E HN 0.394 nan 8.360 nan 0.000 0.449 116 K N 1.214 121.639 120.400 0.043 0.000 2.063 116 K HA -0.234 4.088 4.320 0.004 0.000 0.208 116 K C 2.085 178.706 176.600 0.034 0.000 1.048 116 K CA 1.560 57.862 56.287 0.026 0.000 0.928 116 K CB 0.034 32.538 32.500 0.007 0.000 0.713 116 K HN -0.127 nan 8.250 nan 0.000 0.442 117 E N 0.613 120.848 120.200 0.057 0.000 2.204 117 E HA -0.095 4.257 4.350 0.004 0.000 0.194 117 E C 1.652 178.282 176.600 0.049 0.000 0.989 117 E CA 1.001 57.438 56.400 0.061 0.000 0.824 117 E CB -0.034 29.727 29.700 0.102 0.000 0.756 117 E HN 0.408 nan 8.360 nan 0.000 0.477 118 L N -0.141 121.112 121.223 0.050 0.000 2.270 118 L HA 0.004 4.346 4.340 0.004 0.000 0.210 118 L C 2.290 179.173 176.870 0.021 0.000 1.104 118 L CA 0.735 55.593 54.840 0.029 0.000 0.804 118 L CB -0.307 41.767 42.059 0.025 0.000 0.937 118 L HN 0.151 nan 8.230 nan 0.000 0.450 119 E N 1.408 121.622 120.200 0.023 0.000 2.007 119 E HA -0.270 4.082 4.350 0.004 0.000 0.203 119 E C 2.001 178.608 176.600 0.013 0.000 1.020 119 E CA 1.834 58.243 56.400 0.016 0.000 0.845 119 E CB 0.012 29.721 29.700 0.015 0.000 0.779 119 E HN 0.164 nan 8.360 nan 0.000 0.466 120 K N -0.360 120.048 120.400 0.013 0.000 2.030 120 K HA -0.268 4.054 4.320 0.004 0.000 0.222 120 K C 2.345 178.951 176.600 0.010 0.000 1.056 120 K CA 2.462 58.755 56.287 0.011 0.000 0.957 120 K CB -0.411 32.096 32.500 0.012 0.000 0.727 120 K HN 0.281 nan 8.250 nan 0.000 0.452 121 M N 0.208 119.815 119.600 0.012 0.000 2.346 121 M HA -0.183 4.300 4.480 0.004 0.000 0.263 121 M C 2.171 178.475 176.300 0.006 0.000 1.064 121 M CA 1.240 56.546 55.300 0.009 0.000 1.083 121 M CB -0.159 32.447 32.600 0.010 0.000 1.399 121 M HN 0.139 nan 8.290 nan 0.000 0.435 122 R N 0.502 121.006 120.500 0.007 0.000 2.285 122 R HA -0.060 4.282 4.340 0.004 0.000 0.213 122 R C -0.291 176.012 176.300 0.004 0.000 1.068 122 R CA 0.763 56.866 56.100 0.005 0.000 1.004 122 R CB 0.172 30.475 30.300 0.005 0.000 0.873 122 R HN 0.342 nan 8.270 nan 0.000 0.467 123 N N 0.000 118.703 118.700 0.005 0.000 1.763 123 N HA 0.000 4.742 4.740 0.004 0.000 0.220 123 N CA 0.000 53.052 53.050 0.004 0.000 0.885 123 N CB 0.000 38.489 38.487 0.004 0.000 1.341 123 N HN 0.000 nan 8.380 nan 0.000 0.667