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 3iz6_1_I DATA FIRST_RESID 24 DATA SEQUENCE AVSYCKPGRG LIKVNGVPIE LIRPEMLRLK AFEPILLAGR SRFKDIDMRI DATA SEQUENCE RVRGGGKTSQ IYAIRQAIAK ALVAYYQKYV DEASKKEVKD IFARYDRTLL DATA SEQUENCE VADPRRCEPK KFGGRGARAR FQKSYR 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.545 177.584 -0.066 0.000 1.274 24 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 24 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 25 V N 1.947 121.811 119.914 -0.083 0.000 2.443 25 V HA 0.696 4.816 4.120 -0.000 0.000 0.293 25 V C -0.796 175.232 176.094 -0.110 0.000 1.021 25 V CA 0.169 62.376 62.300 -0.155 0.000 0.848 25 V CB 0.846 32.553 31.823 -0.193 0.000 0.998 25 V HN 1.394 nan 8.190 nan 0.000 0.424 26 S N 4.192 119.829 115.700 -0.104 0.000 2.288 26 S HA 0.425 4.895 4.470 -0.000 0.000 0.258 26 S C -1.273 173.398 174.600 0.119 0.000 0.919 26 S CA -0.899 57.311 58.200 0.016 0.000 1.010 26 S CB 0.364 63.590 63.200 0.043 0.000 1.231 26 S HN 0.998 nan 8.310 nan 0.000 0.403 27 Y N -0.555 119.755 120.300 0.016 0.000 2.326 27 Y HA 0.832 5.382 4.550 -0.000 0.000 0.331 27 Y C -0.409 175.499 175.900 0.014 0.000 0.962 27 Y CA -3.028 55.081 58.100 0.014 0.000 1.167 27 Y CB 0.399 38.865 38.460 0.011 0.000 1.148 27 Y HN 0.757 nan 8.280 nan 0.000 0.463 28 C N 6.916 126.303 119.300 0.144 0.000 2.316 28 C HA 0.655 5.115 4.460 -0.000 0.000 0.324 28 C C -0.654 174.364 174.990 0.047 0.000 1.226 28 C CA -0.516 58.543 59.018 0.068 0.000 1.450 28 C CB 0.056 27.833 27.740 0.062 0.000 2.123 28 C HN 0.831 nan 8.230 nan 0.000 0.454 29 K N 7.630 128.045 120.400 0.024 0.000 2.450 29 K HA 0.609 4.929 4.320 -0.000 0.000 0.257 29 K C -2.930 173.749 176.600 0.131 0.000 0.953 29 K CA -1.264 55.051 56.287 0.047 0.000 0.844 29 K CB 1.910 34.400 32.500 -0.017 0.000 1.103 29 K HN 0.574 nan 8.250 nan 0.000 0.429 30 P HA 0.301 nan 4.420 nan 0.000 0.301 30 P C 0.261 177.697 177.300 0.227 0.000 1.399 30 P CA -0.474 62.776 63.100 0.250 0.000 0.950 30 P CB 1.708 33.511 31.700 0.172 0.000 0.972 31 G N 3.542 112.563 108.800 0.368 0.000 2.630 31 G HA2 0.036 3.996 3.960 -0.000 0.000 0.195 31 G HA3 0.036 3.996 3.960 -0.000 0.000 0.195 31 G C -0.223 174.350 174.900 -0.545 0.000 1.493 31 G CA -0.133 44.967 45.100 -0.000 0.000 0.890 31 G HN 0.637 nan 8.290 nan 0.000 0.475 32 R N -2.138 117.509 120.500 -1.423 0.000 1.229 32 R HA 0.181 4.521 4.340 -0.000 0.000 0.432 32 R C -0.554 175.363 176.300 -0.639 0.000 1.340 32 R CA 0.254 55.733 56.100 -1.034 0.000 0.868 32 R CB -1.531 28.477 30.300 -0.486 0.000 2.836 32 R HN 1.769 nan 8.270 nan 0.000 0.534 33 G N 2.522 111.053 108.800 -0.449 0.000 1.834 33 G HA2 0.451 4.411 3.960 -0.000 0.000 0.247 33 G HA3 0.451 4.411 3.960 -0.000 0.000 0.247 33 G C -0.684 174.139 174.900 -0.129 0.000 1.691 33 G CA -0.501 44.444 45.100 -0.260 0.000 0.922 33 G HN 0.689 nan 8.290 nan 0.000 0.682 34 L N 0.431 121.601 121.223 -0.088 0.000 0.585 34 L HA -0.202 4.138 4.340 -0.000 0.000 0.356 34 L C 0.704 177.568 176.870 -0.010 0.000 0.973 34 L CA -0.298 54.527 54.840 -0.025 0.000 1.223 34 L CB -0.267 41.810 42.059 0.030 0.000 0.012 34 L HN 1.013 nan 8.230 nan 0.000 0.091 35 I N 2.337 122.914 120.570 0.012 0.000 2.815 35 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 35 I C 0.389 176.544 176.117 0.063 0.000 1.209 35 I CA 0.874 62.190 61.300 0.027 0.000 1.431 35 I CB 0.282 38.296 38.000 0.024 0.000 1.351 35 I HN 0.576 nan 8.210 nan 0.000 0.585 36 K N 3.538 123.983 120.400 0.075 0.000 7.216 36 K HA 0.044 4.364 4.320 -0.000 0.000 0.990 36 K C -2.081 174.624 176.600 0.176 0.000 1.757 36 K CA -0.266 56.081 56.287 0.100 0.000 1.262 36 K CB -0.308 32.247 32.500 0.091 0.000 2.756 36 K HN 0.393 nan 8.250 nan 0.000 0.304 37 V N 3.317 123.323 119.914 0.153 0.000 2.407 37 V HA 0.352 4.472 4.120 -0.000 0.000 0.291 37 V C -0.505 175.641 176.094 0.087 0.000 1.018 37 V CA -0.721 61.706 62.300 0.213 0.000 0.842 37 V CB 1.461 33.356 31.823 0.120 0.000 0.996 37 V HN 0.657 nan 8.190 nan 0.000 0.426 38 N N 3.233 121.908 118.700 -0.041 0.000 2.511 38 N HA 0.602 5.342 4.740 -0.000 0.000 0.249 38 N C 0.063 175.416 175.510 -0.262 0.000 0.971 38 N CA -0.109 52.709 53.050 -0.387 0.000 0.938 38 N CB 1.406 39.319 38.487 -0.956 0.000 1.131 38 N HN 0.883 nan 8.380 nan 0.000 0.505 39 G N 1.650 110.357 108.800 -0.156 0.000 2.319 39 G HA2 0.465 4.425 3.960 -0.000 0.000 0.308 39 G HA3 0.465 4.425 3.960 -0.000 0.000 0.308 39 G C -0.792 174.012 174.900 -0.159 0.000 1.117 39 G CA -0.324 44.711 45.100 -0.108 0.000 0.903 39 G HN 0.400 nan 8.290 nan 0.000 0.436 40 V N 5.473 125.326 119.914 -0.102 0.000 2.378 40 V HA 0.509 4.629 4.120 -0.000 0.000 0.288 40 V C -2.182 173.907 176.094 -0.008 0.000 1.016 40 V CA -1.293 60.959 62.300 -0.080 0.000 0.840 40 V CB 2.066 33.860 31.823 -0.049 0.000 0.994 40 V HN 0.719 nan 8.190 nan 0.000 0.431 41 P HA 0.578 nan 4.420 nan 0.000 0.304 41 P C -0.983 176.407 177.300 0.150 0.000 1.435 41 P CA -0.399 62.753 63.100 0.087 0.000 1.011 41 P CB 2.075 33.822 31.700 0.078 0.000 0.994 42 I N 2.647 123.309 120.570 0.153 0.000 2.418 42 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 42 I C -0.664 175.499 176.117 0.076 0.000 1.008 42 I CA -0.604 60.785 61.300 0.149 0.000 1.104 42 I CB 1.649 39.762 38.000 0.189 0.000 1.264 42 I HN 0.205 nan 8.210 nan 0.000 0.438 43 E N 8.008 128.242 120.200 0.058 0.000 2.191 43 E HA 0.425 4.775 4.350 -0.000 0.000 0.263 43 E C -1.260 175.344 176.600 0.006 0.000 0.881 43 E CA -0.731 55.672 56.400 0.005 0.000 0.757 43 E CB 2.593 32.297 29.700 0.007 0.000 1.147 43 E HN 0.522 nan 8.360 nan 0.000 0.414 44 L N 4.822 126.033 121.223 -0.020 0.000 2.276 44 L HA 0.621 4.961 4.340 -0.000 0.000 0.286 44 L C 0.049 176.911 176.870 -0.014 0.000 1.061 44 L CA -0.108 54.725 54.840 -0.012 0.000 0.807 44 L CB 0.472 42.510 42.059 -0.036 0.000 1.177 44 L HN 0.609 nan 8.230 nan 0.000 0.429 45 I N 0.770 121.340 120.570 -0.001 0.000 3.069 45 I HA 0.179 4.349 4.170 -0.000 0.000 0.321 45 I C -0.559 175.563 176.117 0.009 0.000 1.566 45 I CA -0.824 60.475 61.300 -0.002 0.000 0.924 45 I CB 1.363 39.360 38.000 -0.005 0.000 1.258 45 I HN 0.486 nan 8.210 nan 0.000 0.505 46 R N 2.490 122.998 120.500 0.013 0.000 2.644 46 R HA 0.060 4.400 4.340 -0.000 0.000 0.265 46 R C -2.219 174.106 176.300 0.042 0.000 0.985 46 R CA -0.319 55.796 56.100 0.024 0.000 1.097 46 R CB -0.167 30.148 30.300 0.025 0.000 0.931 46 R HN 0.237 nan 8.270 nan 0.000 0.419 47 P HA 0.188 nan 4.420 nan 0.000 0.226 47 P C -1.231 176.123 177.300 0.090 0.000 1.832 47 P CA -0.191 62.945 63.100 0.061 0.000 1.092 47 P CB 0.803 32.533 31.700 0.051 0.000 1.873 48 E N 1.802 122.068 120.200 0.110 0.000 2.202 48 E HA 0.623 4.973 4.350 -0.000 0.000 0.272 48 E C -0.093 176.571 176.600 0.108 0.000 0.951 48 E CA -0.387 56.121 56.400 0.180 0.000 0.813 48 E CB 1.632 31.494 29.700 0.270 0.000 1.151 48 E HN 0.276 nan 8.360 nan 0.000 0.398 49 M N 2.281 121.899 119.600 0.031 0.000 2.457 49 M HA 0.497 4.977 4.480 -0.000 0.000 0.300 49 M C -1.195 175.097 176.300 -0.014 0.000 1.141 49 M CA -0.583 54.701 55.300 -0.025 0.000 0.901 49 M CB 1.549 34.079 32.600 -0.115 0.000 1.687 49 M HN 0.204 nan 8.290 nan 0.000 0.449 50 L N 1.715 122.975 121.223 0.062 0.000 2.354 50 L HA 0.755 5.094 4.340 -0.000 0.000 0.264 50 L C -0.545 176.363 176.870 0.064 0.000 1.008 50 L CA -0.805 54.104 54.840 0.114 0.000 0.819 50 L CB 2.386 44.581 42.059 0.226 0.000 1.339 50 L HN 0.664 nan 8.230 nan 0.000 0.420 51 R N 2.268 122.792 120.500 0.040 0.000 2.548 51 R HA 0.454 4.794 4.340 -0.000 0.000 0.280 51 R C -0.531 175.784 176.300 0.025 0.000 1.061 51 R CA -0.631 55.475 56.100 0.010 0.000 0.915 51 R CB 1.434 31.711 30.300 -0.040 0.000 1.210 51 R HN 0.702 nan 8.270 nan 0.000 0.442 52 L N 3.497 124.735 121.223 0.025 0.000 4.001 52 L HA -0.314 4.026 4.340 -0.000 0.000 0.413 52 L C 0.089 177.007 176.870 0.080 0.000 1.185 52 L CA 1.255 56.117 54.840 0.036 0.000 0.963 52 L CB -1.136 40.933 42.059 0.017 0.000 1.976 52 L HN 0.930 nan 8.230 nan 0.000 0.939 53 K N -1.327 119.161 120.400 0.146 0.000 3.372 53 K HA -0.052 4.268 4.320 -0.000 0.000 0.272 53 K C -0.261 176.406 176.600 0.111 0.000 1.037 53 K CA 0.721 57.130 56.287 0.202 0.000 0.777 53 K CB -0.916 31.748 32.500 0.274 0.000 1.347 53 K HN 0.777 nan 8.250 nan 0.000 0.460 54 A N 1.184 124.066 122.820 0.103 0.000 2.589 54 A HA 0.609 4.929 4.320 -0.000 0.000 0.296 54 A C -1.132 176.529 177.584 0.127 0.000 1.062 54 A CA -0.768 51.328 52.037 0.098 0.000 0.686 54 A CB 0.664 19.699 19.000 0.058 0.000 1.282 54 A HN 0.291 nan 8.150 nan 0.000 0.404 55 F N 1.150 121.083 119.950 -0.028 0.000 2.529 55 F HA 0.352 4.879 4.527 -0.000 0.000 0.365 55 F C 1.474 177.233 175.800 -0.069 0.000 1.102 55 F CA 0.237 58.215 58.000 -0.037 0.000 1.271 55 F CB 1.225 40.202 39.000 -0.037 0.000 1.120 55 F HN 0.892 nan 8.300 nan 0.000 0.579 56 E N 5.282 125.134 120.200 -0.580 0.000 2.051 56 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 56 E C -1.118 175.159 176.600 -0.538 0.000 0.991 56 E CA 1.701 57.824 56.400 -0.461 0.000 0.799 56 E CB -1.033 28.431 29.700 -0.394 0.000 0.748 56 E HN 0.474 nan 8.360 nan 0.000 0.449 57 P HA -0.029 nan 4.420 nan 0.000 0.220 57 P C 0.984 177.979 177.300 -0.509 0.000 1.152 57 P CA 0.878 63.599 63.100 -0.632 0.000 0.812 57 P CB 0.108 31.646 31.700 -0.271 0.000 0.792 58 I N -1.240 119.190 120.570 -0.233 0.000 2.406 58 I HA -0.098 4.072 4.170 -0.000 0.000 0.249 58 I C 2.122 178.156 176.117 -0.138 0.000 1.122 58 I CA 0.946 62.182 61.300 -0.106 0.000 1.431 58 I CB -1.507 36.521 38.000 0.047 0.000 1.087 58 I HN -0.016 nan 8.210 nan 0.000 0.424 59 L N 1.065 122.193 121.223 -0.157 0.000 2.046 59 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 59 L C 1.194 177.956 176.870 -0.179 0.000 1.077 59 L CA 1.888 56.649 54.840 -0.132 0.000 0.747 59 L CB -0.370 41.626 42.059 -0.107 0.000 0.896 59 L HN 0.101 nan 8.230 nan 0.000 0.432 60 L N 1.001 122.023 121.223 -0.334 0.000 2.603 60 L HA 0.445 4.785 4.340 -0.000 0.000 0.242 60 L C 0.015 176.582 176.870 -0.505 0.000 1.169 60 L CA -0.511 54.125 54.840 -0.340 0.000 1.029 60 L CB 0.176 42.035 42.059 -0.334 0.000 1.361 60 L HN 0.170 nan 8.230 nan 0.000 0.439 61 A N 0.935 123.614 122.820 -0.236 0.000 2.366 61 A HA 0.591 4.911 4.320 -0.000 0.000 0.272 61 A C 1.104 178.709 177.584 0.036 0.000 1.135 61 A CA 0.436 52.406 52.037 -0.111 0.000 0.804 61 A CB 0.470 19.436 19.000 -0.056 0.000 1.064 61 A HN 0.844 nan 8.150 nan 0.000 0.499 62 G N 0.883 109.785 108.800 0.170 0.000 2.368 62 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.290 62 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.290 62 G C -0.194 174.819 174.900 0.188 0.000 1.098 62 G CA 0.568 45.762 45.100 0.156 0.000 1.073 62 G HN 1.150 nan 8.290 nan 0.000 0.511 63 R N -0.752 119.952 120.500 0.341 0.000 2.604 63 R HA 0.702 5.042 4.340 -0.000 0.000 0.270 63 R C 0.950 177.253 176.300 0.005 0.000 1.052 63 R CA 0.076 56.318 56.100 0.236 0.000 0.902 63 R CB 0.909 31.401 30.300 0.319 0.000 1.233 63 R HN 0.293 nan 8.270 nan 0.000 0.455 64 S N 1.576 117.230 115.700 -0.077 0.000 2.446 64 S HA 0.038 4.508 4.470 -0.000 0.000 0.225 64 S C 1.455 175.938 174.600 -0.196 0.000 1.016 64 S CA 1.083 59.175 58.200 -0.179 0.000 0.943 64 S CB 0.039 63.180 63.200 -0.099 0.000 0.786 64 S HN 0.530 nan 8.310 nan 0.000 0.508 65 R N -0.055 120.382 120.500 -0.105 0.000 2.153 65 R HA 0.012 4.352 4.340 -0.000 0.000 0.218 65 R C 2.021 178.273 176.300 -0.079 0.000 1.072 65 R CA 1.350 57.384 56.100 -0.111 0.000 0.990 65 R CB -0.380 29.864 30.300 -0.093 0.000 0.889 65 R HN 0.610 nan 8.270 nan 0.000 0.452 66 F N 0.649 120.542 119.950 -0.095 0.000 2.102 66 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 66 F C 1.294 177.042 175.800 -0.088 0.000 1.105 66 F CA 1.112 59.056 58.000 -0.095 0.000 1.239 66 F CB -0.385 38.568 39.000 -0.079 0.000 0.991 66 F HN -0.195 nan 8.300 nan 0.000 0.474 67 K N 0.454 120.492 120.400 -0.604 0.000 2.360 67 K HA -0.193 4.127 4.320 -0.000 0.000 0.201 67 K C 1.540 178.039 176.600 -0.169 0.000 1.046 67 K CA 1.279 57.327 56.287 -0.398 0.000 0.945 67 K CB -0.620 31.562 32.500 -0.530 0.000 0.750 67 K HN 0.390 nan 8.250 nan 0.000 0.464 68 D N 1.645 121.963 120.400 -0.137 0.000 2.170 68 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 68 D C 1.555 177.827 176.300 -0.047 0.000 1.004 68 D CA 1.401 55.350 54.000 -0.085 0.000 0.860 68 D CB -0.019 40.700 40.800 -0.135 0.000 0.931 68 D HN 0.195 nan 8.370 nan 0.000 0.448 69 I N -0.274 120.275 120.570 -0.035 0.000 2.286 69 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 69 I C 2.012 178.139 176.117 0.016 0.000 1.104 69 I CA 1.317 62.616 61.300 -0.001 0.000 1.397 69 I CB -0.276 37.734 38.000 0.017 0.000 1.072 69 I HN -0.003 nan 8.210 nan 0.000 0.417 70 D N 0.409 120.819 120.400 0.018 0.000 2.310 70 D HA -0.215 4.425 4.640 -0.000 0.000 0.212 70 D C 2.072 178.385 176.300 0.021 0.000 0.965 70 D CA 0.549 54.564 54.000 0.025 0.000 0.879 70 D CB 0.114 40.930 40.800 0.027 0.000 0.921 70 D HN 0.114 nan 8.370 nan 0.000 0.510 71 M N 0.928 120.536 119.600 0.014 0.000 2.108 71 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 71 M C 1.354 177.688 176.300 0.057 0.000 1.066 71 M CA 1.670 56.984 55.300 0.023 0.000 1.107 71 M CB -0.198 32.411 32.600 0.015 0.000 1.356 71 M HN -0.025 nan 8.290 nan 0.000 0.406 72 R N -0.540 120.004 120.500 0.072 0.000 2.334 72 R HA 0.344 4.684 4.340 -0.000 0.000 0.216 72 R C 1.288 177.682 176.300 0.156 0.000 0.905 72 R CA 0.701 56.884 56.100 0.138 0.000 1.064 72 R CB -1.503 28.862 30.300 0.108 0.000 1.046 72 R HN 0.521 nan 8.270 nan 0.000 0.508 73 I N -0.065 120.562 120.570 0.096 0.000 3.941 73 I HA 0.296 4.466 4.170 -0.000 0.000 0.335 73 I C 0.686 176.840 176.117 0.062 0.000 1.402 73 I CA -0.160 61.189 61.300 0.082 0.000 1.112 73 I CB 0.206 38.242 38.000 0.061 0.000 1.043 73 I HN 0.007 nan 8.210 nan 0.000 0.395 74 R N -0.110 120.428 120.500 0.063 0.000 2.081 74 R HA 0.360 4.700 4.340 -0.000 0.000 0.158 74 R C 0.377 176.713 176.300 0.059 0.000 1.886 74 R CA 0.282 56.412 56.100 0.051 0.000 1.479 74 R CB -0.460 29.863 30.300 0.038 0.000 1.254 74 R HN -0.020 nan 8.270 nan 0.000 0.475 75 V N 3.548 123.503 119.914 0.069 0.000 2.441 75 V HA 0.037 4.156 4.120 -0.000 0.000 0.279 75 V C 1.311 177.479 176.094 0.124 0.000 0.990 75 V CA 1.029 63.377 62.300 0.081 0.000 1.116 75 V CB 0.030 31.896 31.823 0.072 0.000 0.977 75 V HN 0.616 nan 8.190 nan 0.000 0.470 76 R N 3.183 123.740 120.500 0.094 0.000 1.495 76 R HA 0.065 4.405 4.340 -0.000 0.000 0.030 76 R C 1.321 177.641 176.300 0.033 0.000 0.818 76 R CA 0.957 57.096 56.100 0.065 0.000 3.515 76 R CB -0.932 29.370 30.300 0.002 0.000 0.715 76 R HN 1.294 nan 8.270 nan 0.000 0.581 77 G N 0.248 109.065 108.800 0.028 0.000 2.159 77 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.256 77 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.256 77 G C 0.099 174.996 174.900 -0.004 0.000 0.977 77 G CA 0.378 45.489 45.100 0.019 0.000 0.652 77 G HN 0.768 nan 8.290 nan 0.000 0.531 78 G N -0.783 107.997 108.800 -0.034 0.000 2.370 78 G HA2 0.685 4.645 3.960 -0.000 0.000 0.317 78 G HA3 0.685 4.645 3.960 -0.000 0.000 0.317 78 G C 0.711 175.600 174.900 -0.019 0.000 1.162 78 G CA 0.397 45.462 45.100 -0.058 0.000 0.922 78 G HN 1.022 nan 8.290 nan 0.000 0.454 79 G N 1.382 110.178 108.800 -0.006 0.000 2.797 79 G HA2 0.093 4.053 3.960 -0.000 0.000 0.211 79 G HA3 0.093 4.053 3.960 -0.000 0.000 0.211 79 G C 0.662 175.568 174.900 0.010 0.000 1.236 79 G CA -0.204 44.903 45.100 0.012 0.000 0.833 79 G HN 0.593 nan 8.290 nan 0.000 0.624 80 K N 1.308 121.710 120.400 0.003 0.000 2.171 80 K HA 0.397 4.717 4.320 -0.000 0.000 0.274 80 K C -0.057 176.533 176.600 -0.016 0.000 1.110 80 K CA 0.475 56.762 56.287 0.000 0.000 0.952 80 K CB 0.110 32.610 32.500 0.001 0.000 1.309 80 K HN 0.215 nan 8.250 nan 0.000 0.414 81 T N 0.273 114.818 114.554 -0.014 0.000 3.418 81 T HA 0.083 4.433 4.350 -0.000 0.000 0.282 81 T C -1.118 173.580 174.700 -0.002 0.000 0.863 81 T CA -0.195 61.887 62.100 -0.029 0.000 0.823 81 T CB 0.224 69.050 68.868 -0.070 0.000 1.239 81 T HN 0.296 nan 8.240 nan 0.000 0.766 82 S N 1.934 117.647 115.700 0.022 0.000 2.779 82 S HA 0.466 4.936 4.470 -0.000 0.000 0.293 82 S C -1.081 173.550 174.600 0.053 0.000 1.150 82 S CA -0.515 57.715 58.200 0.050 0.000 1.057 82 S CB 1.930 65.173 63.200 0.072 0.000 1.021 82 S HN 0.415 nan 8.310 nan 0.000 0.485 83 Q N 3.782 123.615 119.800 0.055 0.000 2.398 83 Q HA 0.477 4.817 4.340 -0.000 0.000 0.251 83 Q C -1.008 175.046 176.000 0.089 0.000 0.999 83 Q CA -0.313 55.529 55.803 0.064 0.000 0.874 83 Q CB 0.663 29.430 28.738 0.048 0.000 1.215 83 Q HN 0.739 nan 8.270 nan 0.000 0.470 84 I N 4.744 125.369 120.570 0.092 0.000 2.325 84 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 84 I C -1.600 174.610 176.117 0.155 0.000 1.019 84 I CA -0.675 60.687 61.300 0.104 0.000 1.302 84 I CB 0.496 38.534 38.000 0.064 0.000 1.401 84 I HN 0.625 nan 8.210 nan 0.000 0.485 85 Y N 8.038 128.343 120.300 0.009 0.000 2.328 85 Y HA 0.720 5.270 4.550 -0.000 0.000 0.333 85 Y C -0.819 175.073 175.900 -0.012 0.000 0.958 85 Y CA -1.524 56.578 58.100 0.004 0.000 1.167 85 Y CB 1.251 39.718 38.460 0.013 0.000 1.151 85 Y HN 0.585 nan 8.280 nan 0.000 0.470 86 A N 6.522 129.295 122.820 -0.079 0.000 2.393 86 A HA 0.821 5.141 4.320 -0.000 0.000 0.306 86 A C -1.887 175.590 177.584 -0.179 0.000 1.050 86 A CA -0.608 51.333 52.037 -0.161 0.000 0.724 86 A CB 0.858 19.802 19.000 -0.094 0.000 1.248 86 A HN 0.551 nan 8.150 nan 0.000 0.424 87 I N 1.624 122.068 120.570 -0.210 0.000 2.468 87 I HA 0.441 4.611 4.170 -0.000 0.000 0.284 87 I C 0.118 176.165 176.117 -0.117 0.000 1.038 87 I CA 0.074 61.290 61.300 -0.140 0.000 1.083 87 I CB 1.827 39.736 38.000 -0.151 0.000 1.223 87 I HN 0.689 nan 8.210 nan 0.000 0.443 88 R N 3.692 124.145 120.500 -0.080 0.000 2.445 88 R HA 0.628 4.968 4.340 -0.000 0.000 0.308 88 R C -0.939 175.350 176.300 -0.019 0.000 0.961 88 R CA -0.903 55.165 56.100 -0.053 0.000 0.862 88 R CB 1.575 31.848 30.300 -0.046 0.000 1.144 88 R HN 0.431 nan 8.270 nan 0.000 0.447 89 Q N 2.146 121.946 119.800 -0.000 0.000 2.339 89 Q HA 0.531 4.871 4.340 -0.000 0.000 0.268 89 Q C -1.659 174.353 176.000 0.020 0.000 1.027 89 Q CA -0.091 55.717 55.803 0.007 0.000 0.759 89 Q CB 1.899 30.640 28.738 0.005 0.000 1.244 89 Q HN 0.736 nan 8.270 nan 0.000 0.464 90 A N 3.801 126.633 122.820 0.020 0.000 3.344 90 A HA 0.312 4.632 4.320 -0.000 0.000 0.301 90 A C -0.807 176.794 177.584 0.028 0.000 1.145 90 A CA 0.116 52.166 52.037 0.022 0.000 0.709 90 A CB -1.560 17.453 19.000 0.021 0.000 1.472 90 A HN 1.139 nan 8.150 nan 0.000 0.370 91 I N -1.183 119.403 120.570 0.026 0.000 1.694 91 I HA 0.528 4.698 4.170 -0.000 0.000 0.316 91 I C 0.456 176.590 176.117 0.028 0.000 3.033 91 I CA 0.593 61.911 61.300 0.030 0.000 1.006 91 I CB 0.285 38.307 38.000 0.037 0.000 2.368 91 I HN 2.309 nan 8.210 nan 0.000 0.693 92 A N 3.129 125.966 122.820 0.030 0.000 2.532 92 A HA 0.171 4.491 4.320 -0.000 0.000 0.248 92 A C 1.262 178.863 177.584 0.027 0.000 1.118 92 A CA 0.992 53.046 52.037 0.028 0.000 0.805 92 A CB -0.141 18.878 19.000 0.031 0.000 1.068 92 A HN 0.877 nan 8.150 nan 0.000 0.518 93 K N 0.002 120.415 120.400 0.022 0.000 2.032 93 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 93 K C 1.901 178.512 176.600 0.020 0.000 1.048 93 K CA 1.859 58.156 56.287 0.017 0.000 0.927 93 K CB -0.636 31.875 32.500 0.017 0.000 0.712 93 K HN 0.628 nan 8.250 nan 0.000 0.441 94 A N 1.761 124.601 122.820 0.033 0.000 1.883 94 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 94 A C 2.255 179.871 177.584 0.054 0.000 1.186 94 A CA 1.486 53.548 52.037 0.042 0.000 0.624 94 A CB -0.682 18.361 19.000 0.071 0.000 0.822 94 A HN 0.257 nan 8.150 nan 0.000 0.444 95 L N -0.882 120.396 121.223 0.093 0.000 2.042 95 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 95 L C 2.512 179.459 176.870 0.127 0.000 1.076 95 L CA 1.520 56.451 54.840 0.152 0.000 0.749 95 L CB -0.731 41.397 42.059 0.115 0.000 0.893 95 L HN 0.247 nan 8.230 nan 0.000 0.432 96 V N -0.287 119.655 119.914 0.046 0.000 2.282 96 V HA -0.383 3.737 4.120 -0.000 0.000 0.249 96 V C 2.635 178.725 176.094 -0.007 0.000 1.057 96 V CA 2.014 64.328 62.300 0.024 0.000 1.032 96 V CB -0.514 31.308 31.823 -0.002 0.000 0.645 96 V HN 0.508 nan 8.190 nan 0.000 0.447 97 A N -1.454 121.295 122.820 -0.118 0.000 1.908 97 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 97 A C 2.005 179.526 177.584 -0.104 0.000 1.181 97 A CA 2.266 54.190 52.037 -0.187 0.000 0.627 97 A CB -0.925 17.859 19.000 -0.360 0.000 0.818 97 A HN 0.698 nan 8.150 nan 0.000 0.445 98 Y N -2.491 117.859 120.300 0.082 0.000 2.145 98 Y HA -0.267 4.283 4.550 -0.000 0.000 0.286 98 Y C 2.492 178.489 175.900 0.162 0.000 1.145 98 Y CA 1.594 59.749 58.100 0.093 0.000 1.148 98 Y CB -0.562 37.934 38.460 0.061 0.000 0.981 98 Y HN 0.440 nan 8.280 nan 0.000 0.507 99 Y N 1.542 121.947 120.300 0.175 0.000 2.128 99 Y HA -0.343 4.207 4.550 -0.000 0.000 0.284 99 Y C 2.515 178.480 175.900 0.109 0.000 1.154 99 Y CA 1.779 59.946 58.100 0.113 0.000 1.149 99 Y CB -1.042 37.458 38.460 0.068 0.000 0.976 99 Y HN 0.265 nan 8.280 nan 0.000 0.505 100 Q N 0.238 120.072 119.800 0.056 0.000 2.112 100 Q HA -0.274 4.066 4.340 -0.000 0.000 0.206 100 Q C 2.457 178.444 176.000 -0.021 0.000 0.987 100 Q CA 2.410 58.162 55.803 -0.085 0.000 0.858 100 Q CB -0.226 28.468 28.738 -0.074 0.000 0.905 100 Q HN 0.444 nan 8.270 nan 0.000 0.420 101 K N -0.679 119.754 120.400 0.055 0.000 2.032 101 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 101 K C 2.070 178.710 176.600 0.067 0.000 1.048 101 K CA 1.660 57.982 56.287 0.058 0.000 0.927 101 K CB -0.372 32.177 32.500 0.081 0.000 0.712 101 K HN 0.318 nan 8.250 nan 0.000 0.441 102 Y N 1.153 121.491 120.300 0.063 0.000 2.181 102 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 102 Y C 1.775 177.683 175.900 0.013 0.000 1.146 102 Y CA 1.530 59.662 58.100 0.054 0.000 1.164 102 Y CB -0.364 38.177 38.460 0.135 0.000 0.982 102 Y HN -0.146 nan 8.280 nan 0.000 0.515 103 V N 0.750 120.655 119.914 -0.015 0.000 2.332 103 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 103 V C 2.361 178.337 176.094 -0.196 0.000 1.055 103 V CA 2.291 64.535 62.300 -0.093 0.000 1.038 103 V CB -0.817 31.014 31.823 0.014 0.000 0.651 103 V HN 0.509 nan 8.190 nan 0.000 0.450 104 D N -0.325 119.992 120.400 -0.139 0.000 2.144 104 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 104 D C 2.115 178.315 176.300 -0.166 0.000 0.984 104 D CA 1.239 55.174 54.000 -0.108 0.000 0.834 104 D CB 0.207 40.992 40.800 -0.024 0.000 0.955 104 D HN 0.448 nan 8.370 nan 0.000 0.465 105 E N 0.679 120.715 120.200 -0.274 0.000 2.047 105 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 105 E C 2.113 178.539 176.600 -0.289 0.000 0.987 105 E CA 0.758 56.948 56.400 -0.351 0.000 0.799 105 E CB -0.538 28.892 29.700 -0.449 0.000 0.752 105 E HN 0.300 nan 8.360 nan 0.000 0.449 106 A N 1.273 123.848 122.820 -0.408 0.000 1.933 106 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 106 A C 2.502 179.913 177.584 -0.289 0.000 1.175 106 A CA 1.866 53.678 52.037 -0.374 0.000 0.628 106 A CB -0.530 18.151 19.000 -0.532 0.000 0.814 106 A HN 0.201 nan 8.150 nan 0.000 0.444 107 S N -0.367 115.094 115.700 -0.400 0.000 2.356 107 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 107 S C 1.986 176.279 174.600 -0.511 0.000 1.032 107 S CA 1.706 59.492 58.200 -0.690 0.000 1.005 107 S CB -0.278 62.163 63.200 -1.266 0.000 0.867 107 S HN 0.646 nan 8.310 nan 0.000 0.449 108 K N 1.420 121.673 120.400 -0.245 0.000 2.063 108 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 108 K C 2.211 178.856 176.600 0.074 0.000 1.048 108 K CA 1.413 57.719 56.287 0.030 0.000 0.928 108 K CB -0.122 32.482 32.500 0.172 0.000 0.713 108 K HN 0.226 nan 8.250 nan 0.000 0.442 109 K N 0.882 121.307 120.400 0.042 0.000 2.063 109 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 109 K C 1.613 178.243 176.600 0.050 0.000 1.048 109 K CA 1.928 58.252 56.287 0.062 0.000 0.928 109 K CB 0.034 32.537 32.500 0.005 0.000 0.713 109 K HN 0.223 nan 8.250 nan 0.000 0.442 110 E N -0.035 120.176 120.200 0.018 0.000 2.058 110 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 110 E C 2.027 178.670 176.600 0.072 0.000 0.997 110 E CA 1.695 58.117 56.400 0.036 0.000 0.801 110 E CB 0.005 29.719 29.700 0.025 0.000 0.746 110 E HN 0.119 nan 8.360 nan 0.000 0.450 111 V N 0.932 120.910 119.914 0.107 0.000 2.273 111 V HA -0.123 3.997 4.120 -0.000 0.000 0.242 111 V C 0.911 177.064 176.094 0.099 0.000 1.035 111 V CA 1.290 63.657 62.300 0.113 0.000 1.013 111 V CB -0.168 31.744 31.823 0.148 0.000 0.652 111 V HN 0.076 nan 8.190 nan 0.000 0.452 112 K N 1.673 122.145 120.400 0.119 0.000 2.211 112 K HA 0.172 4.492 4.320 -0.000 0.000 0.275 112 K C 0.143 176.838 176.600 0.158 0.000 1.024 112 K CA 0.003 56.381 56.287 0.152 0.000 0.887 112 K CB 1.064 33.697 32.500 0.222 0.000 1.084 112 K HN 0.384 nan 8.250 nan 0.000 0.463 113 D N 2.841 123.316 120.400 0.124 0.000 2.339 113 D HA -0.072 4.568 4.640 -0.000 0.000 0.217 113 D C 0.999 177.347 176.300 0.078 0.000 1.050 113 D CA 0.155 54.209 54.000 0.089 0.000 0.856 113 D CB 0.159 40.993 40.800 0.058 0.000 0.922 113 D HN 0.428 nan 8.370 nan 0.000 0.518 114 I N -1.696 118.940 120.570 0.111 0.000 4.032 114 I HA 0.301 4.471 4.170 -0.000 0.000 0.313 114 I C 0.284 176.326 176.117 -0.125 0.000 1.272 114 I CA -0.036 61.261 61.300 -0.005 0.000 1.307 114 I CB -0.037 37.978 38.000 0.025 0.000 1.155 114 I HN -0.220 nan 8.210 nan 0.000 0.431 115 F N 1.123 121.094 119.950 0.036 0.000 2.777 115 F HA 0.481 5.008 4.527 -0.000 0.000 0.291 115 F C 2.047 177.914 175.800 0.111 0.000 1.187 115 F CA 0.436 58.475 58.000 0.065 0.000 1.406 115 F CB -0.585 38.428 39.000 0.021 0.000 0.982 115 F HN 0.107 nan 8.300 nan 0.000 0.509 116 A N 0.195 123.119 122.820 0.173 0.000 1.969 116 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 116 A C 1.888 179.532 177.584 0.099 0.000 1.169 116 A CA 0.556 52.662 52.037 0.115 0.000 0.635 116 A CB -0.312 18.727 19.000 0.065 0.000 0.810 116 A HN 0.326 nan 8.150 nan 0.000 0.445 117 R N -1.082 119.458 120.500 0.067 0.000 4.138 117 R HA 0.232 4.572 4.340 -0.000 0.000 0.206 117 R C 0.027 176.418 176.300 0.150 0.000 1.667 117 R CA 0.001 56.133 56.100 0.053 0.000 1.481 117 R CB -0.225 30.062 30.300 -0.022 0.000 1.388 117 R HN 0.605 nan 8.270 nan 0.000 0.776 118 Y N -0.392 119.937 120.300 0.048 0.000 2.811 118 Y HA 0.045 4.595 4.550 -0.000 0.000 0.256 118 Y C 0.893 176.825 175.900 0.053 0.000 1.135 118 Y CA 0.287 58.444 58.100 0.094 0.000 1.178 118 Y CB -0.029 38.556 38.460 0.208 0.000 1.385 118 Y HN 0.355 nan 8.280 nan 0.000 0.498 119 D N 0.194 120.587 120.400 -0.013 0.000 2.091 119 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 119 D C 2.083 178.345 176.300 -0.064 0.000 0.980 119 D CA 1.444 55.365 54.000 -0.132 0.000 0.831 119 D CB 0.178 40.938 40.800 -0.067 0.000 0.987 119 D HN 0.095 nan 8.370 nan 0.000 0.460 120 R N -0.600 119.901 120.500 0.002 0.000 2.073 120 R HA 0.039 4.379 4.340 -0.000 0.000 0.229 120 R C 2.050 178.357 176.300 0.012 0.000 1.120 120 R CA 1.510 57.617 56.100 0.011 0.000 0.967 120 R CB -0.792 29.521 30.300 0.022 0.000 0.862 120 R HN 0.080 nan 8.270 nan 0.000 0.436 121 T N -0.776 113.791 114.554 0.022 0.000 3.081 121 T HA 0.113 4.463 4.350 -0.000 0.000 0.250 121 T C 0.541 175.254 174.700 0.023 0.000 1.100 121 T CA 0.142 62.257 62.100 0.025 0.000 1.038 121 T CB 0.048 68.935 68.868 0.033 0.000 0.962 121 T HN 0.024 nan 8.240 nan 0.000 0.516 122 L N 1.892 123.118 121.223 0.005 0.000 2.700 122 L HA 0.454 4.794 4.340 -0.000 0.000 0.234 122 L C -0.762 176.103 176.870 -0.008 0.000 1.156 122 L CA 0.081 54.918 54.840 -0.005 0.000 0.946 122 L CB -0.305 41.723 42.059 -0.052 0.000 1.216 122 L HN 0.100 nan 8.230 nan 0.000 0.493 123 L N -0.542 120.684 121.223 0.005 0.000 1.827 123 L HA -0.103 4.237 4.340 -0.000 0.000 0.479 123 L C -0.694 176.206 176.870 0.051 0.000 1.002 123 L CA 0.865 55.721 54.840 0.026 0.000 1.221 123 L CB -1.849 40.231 42.059 0.035 0.000 1.417 123 L HN 0.032 nan 8.230 nan 0.000 0.749 124 V N -0.482 119.483 119.914 0.084 0.000 3.178 124 V HA 1.001 5.121 4.120 -0.000 0.000 0.302 124 V C 0.410 176.588 176.094 0.140 0.000 1.262 124 V CA -0.661 61.759 62.300 0.200 0.000 1.030 124 V CB 1.834 33.796 31.823 0.232 0.000 1.074 124 V HN 2.674 nan 8.190 nan 0.000 0.438 125 A N 1.162 124.029 122.820 0.079 0.000 1.937 125 A HA 0.090 4.410 4.320 -0.000 0.000 0.245 125 A C -0.595 176.924 177.584 -0.110 0.000 1.310 125 A CA 0.632 52.605 52.037 -0.107 0.000 0.668 125 A CB -1.827 17.175 19.000 0.003 0.000 1.247 125 A HN 1.087 nan 8.150 nan 0.000 0.260 126 D N 3.414 123.713 120.400 -0.170 0.000 2.936 126 D HA 0.426 5.066 4.640 -0.000 0.000 0.238 126 D C -1.873 174.311 176.300 -0.194 0.000 1.248 126 D CA -0.993 52.916 54.000 -0.152 0.000 0.903 126 D CB 1.907 42.624 40.800 -0.138 0.000 1.544 126 D HN 0.186 nan 8.370 nan 0.000 0.543 127 P HA -0.034 nan 4.420 nan 0.000 0.219 127 P C 0.533 177.747 177.300 -0.143 0.000 1.150 127 P CA 0.689 63.688 63.100 -0.168 0.000 0.814 127 P CB 0.689 32.308 31.700 -0.134 0.000 0.787 128 R N -3.399 117.025 120.500 -0.127 0.000 1.186 128 R HA -0.262 4.078 4.340 -0.000 0.000 0.013 128 R C 0.628 176.876 176.300 -0.087 0.000 0.961 128 R CA 1.747 57.778 56.100 -0.114 0.000 1.987 128 R CB -1.669 28.551 30.300 -0.133 0.000 0.120 128 R HN 0.163 nan 8.270 nan 0.000 0.732 129 R N 0.392 120.845 120.500 -0.079 0.000 3.862 129 R HA -0.147 4.193 4.340 -0.000 0.000 0.398 129 R C -0.194 176.077 176.300 -0.048 0.000 1.110 129 R CA 2.053 58.117 56.100 -0.061 0.000 1.010 129 R CB -2.954 27.312 30.300 -0.057 0.000 1.613 129 R HN 0.737 nan 8.270 nan 0.000 0.530 130 C N -1.065 118.204 119.300 -0.052 0.000 3.125 130 C HA 0.487 4.947 4.460 -0.000 0.000 0.284 130 C C 0.886 175.856 174.990 -0.033 0.000 1.386 130 C CA -0.586 58.407 59.018 -0.040 0.000 1.763 130 C CB -0.333 27.381 27.740 -0.044 0.000 2.377 130 C HN 0.439 nan 8.230 nan 0.000 0.620 131 E N 2.680 122.860 120.200 -0.033 0.000 2.481 131 E HA 0.164 4.514 4.350 -0.000 0.000 0.263 131 E C -1.694 174.900 176.600 -0.009 0.000 0.992 131 E CA -0.837 55.551 56.400 -0.019 0.000 0.938 131 E CB 0.507 30.195 29.700 -0.019 0.000 0.933 131 E HN 0.305 nan 8.360 nan 0.000 0.453 132 P HA -0.154 nan 4.420 nan 0.000 0.266 132 P C -0.734 176.573 177.300 0.012 0.000 1.162 132 P CA 0.981 64.085 63.100 0.006 0.000 0.758 132 P CB 0.405 32.115 31.700 0.016 0.000 0.774 133 K N 1.497 121.904 120.400 0.013 0.000 2.288 133 K HA 0.392 4.712 4.320 -0.000 0.000 0.234 133 K C 0.162 176.786 176.600 0.039 0.000 1.037 133 K CA -0.988 55.308 56.287 0.015 0.000 0.914 133 K CB 0.760 33.261 32.500 0.001 0.000 1.197 133 K HN 0.156 nan 8.250 nan 0.000 0.471 134 K N 0.830 121.258 120.400 0.046 0.000 2.258 134 K HA 0.153 4.473 4.320 -0.000 0.000 0.264 134 K C -1.235 175.445 176.600 0.133 0.000 1.007 134 K CA 0.188 56.526 56.287 0.085 0.000 0.941 134 K CB 0.312 32.851 32.500 0.065 0.000 0.966 134 K HN 0.428 nan 8.250 nan 0.000 0.480 135 F N 2.229 122.183 119.950 0.006 0.000 2.402 135 F HA 0.512 5.039 4.527 -0.000 0.000 0.355 135 F C 0.210 176.016 175.800 0.009 0.000 1.123 135 F CA -0.715 57.291 58.000 0.010 0.000 1.021 135 F CB 1.185 40.191 39.000 0.010 0.000 1.160 135 F HN 0.589 nan 8.300 nan 0.000 0.451 136 G N 3.317 112.325 108.800 0.346 0.000 2.417 136 G HA2 0.480 4.440 3.960 -0.000 0.000 0.334 136 G HA3 0.480 4.440 3.960 -0.000 0.000 0.334 136 G C -0.335 174.748 174.900 0.305 0.000 1.150 136 G CA -0.761 44.472 45.100 0.221 0.000 0.923 136 G HN 0.919 nan 8.290 nan 0.000 0.485 137 G N -0.896 108.017 108.800 0.188 0.000 2.527 137 G HA2 0.442 4.402 3.960 -0.000 0.000 0.248 137 G HA3 0.442 4.402 3.960 -0.000 0.000 0.248 137 G C 0.706 175.699 174.900 0.154 0.000 1.231 137 G CA 0.396 45.596 45.100 0.168 0.000 0.838 137 G HN 1.175 nan 8.290 nan 0.000 0.570 138 R N -0.572 120.024 120.500 0.161 0.000 2.764 138 R HA -0.134 4.206 4.340 -0.000 0.000 0.351 138 R C 1.171 177.566 176.300 0.157 0.000 0.393 138 R CA 1.132 57.304 56.100 0.120 0.000 1.449 138 R CB -1.652 28.688 30.300 0.066 0.000 1.721 138 R HN 1.300 nan 8.270 nan 0.000 0.295 139 G N 0.207 109.125 108.800 0.196 0.000 2.380 139 G HA2 0.379 4.339 3.960 -0.000 0.000 0.242 139 G HA3 0.379 4.339 3.960 -0.000 0.000 0.242 139 G C 0.990 175.946 174.900 0.093 0.000 1.298 139 G CA 0.257 45.408 45.100 0.084 0.000 0.878 139 G HN 0.478 nan 8.290 nan 0.000 0.542 140 A N 2.465 125.327 122.820 0.070 0.000 2.016 140 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 140 A C 2.283 179.827 177.584 -0.067 0.000 1.162 140 A CA 1.478 53.542 52.037 0.045 0.000 0.662 140 A CB -0.062 18.957 19.000 0.032 0.000 0.812 140 A HN 0.618 nan 8.150 nan 0.000 0.450 141 R N -2.696 117.675 120.500 -0.215 0.000 2.142 141 R HA 0.432 4.772 4.340 -0.000 0.000 0.204 141 R C 1.002 176.761 176.300 -0.901 0.000 1.059 141 R CA 1.417 57.312 56.100 -0.341 0.000 1.055 141 R CB 0.264 30.429 30.300 -0.225 0.000 0.976 141 R HN 0.494 nan 8.270 nan 0.000 0.483 142 A N -1.833 120.426 122.820 -0.935 0.000 2.415 142 A HA 0.166 4.486 4.320 -0.000 0.000 0.219 142 A C 1.024 178.379 177.584 -0.380 0.000 2.882 142 A CA 0.112 51.384 52.037 -1.274 0.000 1.551 142 A CB -0.058 18.372 19.000 -0.951 0.000 0.227 142 A HN 0.169 nan 8.150 nan 0.000 0.538 143 R N -2.001 118.391 120.500 -0.180 0.000 2.467 143 R HA 0.320 4.660 4.340 -0.000 0.000 0.253 143 R C -0.301 176.017 176.300 0.030 0.000 0.910 143 R CA 0.417 56.486 56.100 -0.052 0.000 1.167 143 R CB 0.323 30.596 30.300 -0.046 0.000 1.748 143 R HN 0.449 nan 8.270 nan 0.000 0.465 144 F N 3.211 123.097 119.950 -0.107 0.000 2.309 144 F HA 0.391 4.918 4.527 -0.000 0.000 0.366 144 F C 0.042 175.812 175.800 -0.051 0.000 1.104 144 F CA -0.617 57.344 58.000 -0.064 0.000 1.179 144 F CB 0.486 39.452 39.000 -0.057 0.000 1.437 144 F HN -0.122 nan 8.300 nan 0.000 0.528 145 Q N 5.163 124.990 119.800 0.045 0.000 2.369 145 Q HA 0.020 4.360 4.340 -0.000 0.000 0.295 145 Q C 0.257 176.306 176.000 0.082 0.000 1.075 145 Q CA 0.126 55.950 55.803 0.036 0.000 0.941 145 Q CB 0.659 29.368 28.738 -0.049 0.000 1.260 145 Q HN 0.590 nan 8.270 nan 0.000 0.417 146 K N 0.766 121.247 120.400 0.134 0.000 2.584 146 K HA -0.142 4.178 4.320 -0.000 0.000 0.277 146 K C 0.988 177.690 176.600 0.170 0.000 0.960 146 K CA 0.243 56.636 56.287 0.177 0.000 0.975 146 K CB 0.196 32.764 32.500 0.115 0.000 0.885 146 K HN 0.567 nan 8.250 nan 0.000 0.515 147 S N 0.687 116.532 115.700 0.242 0.000 2.489 147 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 147 S C -0.662 174.075 174.600 0.229 0.000 0.995 147 S CA 0.455 58.789 58.200 0.225 0.000 0.934 147 S CB -0.087 63.245 63.200 0.220 0.000 0.771 147 S HN 0.498 nan 8.310 nan 0.000 0.522 148 Y N 0.744 121.072 120.300 0.046 0.000 2.288 148 Y HA 0.319 4.869 4.550 -0.000 0.000 0.319 148 Y C -0.768 175.150 175.900 0.029 0.000 1.349 148 Y CA -1.275 56.840 58.100 0.025 0.000 1.287 148 Y CB 0.235 38.708 38.460 0.021 0.000 1.296 148 Y HN 0.066 nan 8.280 nan 0.000 0.431 149 R N 0.000 120.348 120.500 -0.253 0.000 2.786 149 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 149 R CA 0.000 55.947 56.100 -0.255 0.000 0.921 149 R CB 0.000 30.065 30.300 -0.392 0.000 0.687 149 R HN 0.000 nan 8.270 nan 0.000 0.535