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 2i2r_1_J DATA FIRST_RESID 3 DATA SEQUENCE AGVAAWLPFA RAAAIGWMXX XNCPXXXXXX DKNKRQDELI VLNVSGRRFQ DATA SEQUENCE TWRTTLERYP DTLLGSTEKE FFFNEDTKEY FFDRDPEVFR CVLNFYRTGK DATA SEQUENCE LHYPRYECIS AYDDELAFYG ILPEIIGDCC YEEYKDRK 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.575 177.584 -0.016 0.000 1.274 3 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 3 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 4 G N 0.237 109.045 108.800 0.013 0.000 3.434 4 G HA2 0.495 4.454 3.960 -0.001 0.000 0.258 4 G HA3 0.495 4.454 3.960 -0.001 0.000 0.258 4 G C 1.023 176.031 174.900 0.181 0.000 1.128 4 G CA 1.308 46.438 45.100 0.050 0.000 0.792 4 G HN 1.304 nan 8.290 nan 0.000 0.539 5 V N 0.479 120.483 119.914 0.150 0.000 2.871 5 V HA 0.286 4.405 4.120 -0.001 0.000 0.256 5 V C 2.757 178.984 176.094 0.222 0.000 1.082 5 V CA 2.208 64.636 62.300 0.213 0.000 1.105 5 V CB -0.431 31.410 31.823 0.029 0.000 0.713 5 V HN 0.344 nan 8.190 nan 0.000 0.473 6 A N 0.607 123.491 122.820 0.106 0.000 1.986 6 A HA 0.044 4.363 4.320 -0.001 0.000 0.220 6 A C 2.403 180.016 177.584 0.049 0.000 1.171 6 A CA 2.141 54.211 52.037 0.054 0.000 0.640 6 A CB -0.641 18.362 19.000 0.005 0.000 0.811 6 A HN 1.378 nan 8.150 nan 0.000 0.451 7 A N -2.628 120.226 122.820 0.057 0.000 2.235 7 A HA 0.111 4.431 4.320 -0.001 0.000 0.208 7 A C 1.484 178.993 177.584 -0.125 0.000 1.172 7 A CA 0.697 52.694 52.037 -0.067 0.000 0.786 7 A CB -0.682 18.248 19.000 -0.118 0.000 0.804 7 A HN 0.740 nan 8.150 nan 0.000 0.479 8 W N -1.832 119.460 121.300 -0.013 0.000 3.013 8 W HA 0.227 4.886 4.660 -0.001 0.000 0.280 8 W C 2.299 178.844 176.519 0.043 0.000 1.249 8 W CA 0.675 58.075 57.345 0.091 0.000 1.577 8 W CB -0.035 29.502 29.460 0.129 0.000 1.057 8 W HN 0.179 nan 8.180 nan 0.000 0.613 9 L N 1.175 122.501 121.223 0.173 0.000 2.131 9 L HA -0.028 4.312 4.340 -0.001 0.000 0.210 9 L C 0.164 177.032 176.870 -0.003 0.000 1.092 9 L CA 2.107 56.998 54.840 0.083 0.000 0.759 9 L CB -2.628 39.453 42.059 0.037 0.000 0.903 9 L HN -0.157 nan 8.230 nan 0.000 0.435 10 P HA -0.176 nan 4.420 nan 0.000 0.222 10 P C 1.534 178.728 177.300 -0.177 0.000 1.147 10 P CA 1.102 64.079 63.100 -0.206 0.000 0.790 10 P CB -0.288 31.205 31.700 -0.344 0.000 0.780 11 F N 0.394 120.363 119.950 0.032 0.000 2.293 11 F HA -0.052 4.474 4.527 -0.001 0.000 0.300 11 F C 2.596 178.429 175.800 0.055 0.000 1.086 11 F CA 0.678 58.706 58.000 0.047 0.000 1.375 11 F CB -0.719 38.332 39.000 0.085 0.000 1.045 11 F HN -0.046 nan 8.300 nan 0.000 0.516 12 A N 0.904 123.850 122.820 0.210 0.000 1.840 12 A HA -0.094 4.226 4.320 -0.001 0.000 0.214 12 A C 2.398 180.014 177.584 0.054 0.000 1.198 12 A CA 1.871 53.982 52.037 0.123 0.000 0.608 12 A CB -1.350 17.705 19.000 0.092 0.000 0.839 12 A HN 0.255 nan 8.150 nan 0.000 0.443 13 R N -0.417 120.088 120.500 0.009 0.000 2.154 13 R HA -0.043 4.296 4.340 -0.001 0.000 0.248 13 R C 2.428 178.712 176.300 -0.028 0.000 1.155 13 R CA 2.483 58.561 56.100 -0.038 0.000 0.979 13 R CB -1.861 28.405 30.300 -0.057 0.000 0.869 13 R HN 1.027 nan 8.270 nan 0.000 0.452 14 A N 0.463 123.293 122.820 0.016 0.000 1.933 14 A HA 0.254 4.574 4.320 -0.001 0.000 0.218 14 A C 2.730 180.353 177.584 0.064 0.000 1.175 14 A CA 1.726 53.788 52.037 0.042 0.000 0.628 14 A CB -0.663 18.391 19.000 0.091 0.000 0.814 14 A HN 1.078 nan 8.150 nan 0.000 0.444 15 A N -0.857 122.016 122.820 0.087 0.000 2.206 15 A HA 0.435 4.754 4.320 -0.001 0.000 0.211 15 A C 2.161 179.840 177.584 0.159 0.000 1.158 15 A CA 1.307 53.431 52.037 0.147 0.000 0.761 15 A CB -0.557 18.544 19.000 0.168 0.000 0.801 15 A HN 0.833 nan 8.150 nan 0.000 0.473 16 A N 0.412 123.193 122.820 -0.065 0.000 1.898 16 A HA 0.323 4.643 4.320 -0.001 0.000 0.214 16 A C 1.588 178.966 177.584 -0.344 0.000 1.183 16 A CA 0.804 52.577 52.037 -0.440 0.000 0.622 16 A CB -1.242 17.487 19.000 -0.452 0.000 0.824 16 A HN 1.250 nan 8.150 nan 0.000 0.444 17 I N 0.343 120.855 120.570 -0.096 0.000 3.352 17 I HA 0.361 4.531 4.170 -0.001 0.000 0.289 17 I C 1.291 177.475 176.117 0.111 0.000 1.203 17 I CA 1.049 62.340 61.300 -0.014 0.000 1.454 17 I CB -1.839 36.167 38.000 0.011 0.000 1.519 17 I HN 1.175 nan 8.210 nan 0.000 0.628 18 G N 3.415 112.301 108.800 0.144 0.000 3.272 18 G HA2 0.033 3.993 3.960 -0.001 0.000 0.219 18 G HA3 0.033 3.993 3.960 -0.001 0.000 0.219 18 G C -0.062 175.095 174.900 0.428 0.000 0.952 18 G CA 0.492 45.761 45.100 0.282 0.000 0.833 18 G HN 1.982 nan 8.290 nan 0.000 0.608 19 W N -2.619 118.684 121.300 0.005 0.000 3.273 19 W HA 0.733 5.393 4.660 -0.000 0.000 0.395 19 W C -0.029 176.492 176.519 0.004 0.000 1.503 19 W CA -0.008 57.339 57.345 0.004 0.000 1.456 19 W CB -0.645 28.818 29.460 0.005 0.000 1.402 19 W HN 0.854 nan 8.180 nan 0.000 0.646 25 C N -0.236 119.031 119.300 -0.055 0.000 3.311 25 C HA 1.068 5.528 4.460 -0.001 0.000 0.325 25 C C -0.179 174.781 174.990 -0.050 0.000 1.352 25 C CA -0.036 58.955 59.018 -0.045 0.000 1.308 25 C CB 0.065 27.785 27.740 -0.033 0.000 1.619 25 C HN 1.644 nan 8.230 nan 0.000 0.469 34 K N -0.538 119.854 120.400 -0.013 0.000 2.410 34 K HA 0.526 4.845 4.320 -0.001 0.000 0.204 34 K C 2.053 178.649 176.600 -0.007 0.000 1.268 34 K CA 1.497 57.778 56.287 -0.010 0.000 0.896 34 K CB -1.218 31.277 32.500 -0.010 0.000 1.401 34 K HN 1.027 nan 8.250 nan 0.000 0.479 35 N N 1.197 119.893 118.700 -0.006 0.000 2.449 35 N HA 0.158 4.897 4.740 -0.001 0.000 0.191 35 N C 1.335 176.844 175.510 -0.001 0.000 1.161 35 N CA 0.953 54.001 53.050 -0.003 0.000 0.863 35 N CB -0.561 37.924 38.487 -0.002 0.000 0.980 35 N HN 0.746 nan 8.380 nan 0.000 0.458 36 K N 0.869 121.266 120.400 -0.005 0.000 2.686 36 K HA 0.521 4.840 4.320 -0.001 0.000 0.244 36 K C 0.735 177.334 176.600 -0.001 0.000 1.262 36 K CA 0.153 56.437 56.287 -0.006 0.000 1.199 36 K CB -1.851 30.641 32.500 -0.014 0.000 1.428 36 K HN 1.016 nan 8.250 nan 0.000 0.247 37 R N 0.775 121.280 120.500 0.008 0.000 2.449 37 R HA 0.528 4.867 4.340 -0.001 0.000 0.296 37 R C 0.824 177.137 176.300 0.020 0.000 1.047 37 R CA 0.394 56.504 56.100 0.016 0.000 1.018 37 R CB -1.184 29.130 30.300 0.024 0.000 0.962 37 R HN 1.269 nan 8.270 nan 0.000 0.428 38 Q N 1.661 121.474 119.800 0.021 0.000 2.333 38 Q HA 0.118 4.457 4.340 -0.001 0.000 0.299 38 Q C 0.072 176.104 176.000 0.053 0.000 1.067 38 Q CA 0.641 56.459 55.803 0.025 0.000 0.943 38 Q CB 0.297 29.052 28.738 0.028 0.000 1.233 38 Q HN 0.896 nan 8.270 nan 0.000 0.401 39 D N 0.840 121.273 120.400 0.055 0.000 2.302 39 D HA 0.301 4.941 4.640 -0.001 0.000 0.248 39 D C -0.622 175.821 176.300 0.238 0.000 1.094 39 D CA 0.060 54.130 54.000 0.115 0.000 0.897 39 D CB 0.765 41.573 40.800 0.013 0.000 1.200 39 D HN 0.659 nan 8.370 nan 0.000 0.429 40 E N 1.373 121.752 120.200 0.300 0.000 2.277 40 E HA 0.437 4.786 4.350 -0.001 0.000 0.266 40 E C -0.760 176.047 176.600 0.344 0.000 0.901 40 E CA -0.893 55.687 56.400 0.301 0.000 0.782 40 E CB 1.474 31.285 29.700 0.185 0.000 1.228 40 E HN 0.222 nan 8.360 nan 0.000 0.424 41 L N 2.359 123.647 121.223 0.108 0.000 2.331 41 L HA 0.409 4.748 4.340 -0.001 0.000 0.278 41 L C 0.208 177.104 176.870 0.043 0.000 1.106 41 L CA -0.358 54.413 54.840 -0.115 0.000 0.824 41 L CB -0.229 41.591 42.059 -0.399 0.000 1.142 41 L HN 0.499 nan 8.230 nan 0.000 0.443 42 I N -0.105 120.520 120.570 0.092 0.000 2.707 42 I HA 0.780 4.949 4.170 -0.001 0.000 0.309 42 I C -0.715 175.511 176.117 0.182 0.000 1.001 42 I CA -1.048 60.369 61.300 0.195 0.000 1.129 42 I CB 2.085 40.253 38.000 0.280 0.000 1.308 42 I HN 0.235 nan 8.210 nan 0.000 0.466 43 V N 5.338 125.411 119.914 0.265 0.000 2.378 43 V HA 0.392 4.511 4.120 -0.001 0.000 0.288 43 V C -0.079 176.201 176.094 0.310 0.000 1.016 43 V CA -0.445 61.985 62.300 0.215 0.000 0.840 43 V CB 1.257 33.171 31.823 0.153 0.000 0.994 43 V HN 0.523 nan 8.190 nan 0.000 0.431 44 L N 4.590 125.983 121.223 0.283 0.000 2.283 44 L HA 0.465 4.805 4.340 -0.001 0.000 0.281 44 L C 0.448 177.444 176.870 0.211 0.000 1.033 44 L CA -0.224 54.807 54.840 0.319 0.000 0.848 44 L CB 0.837 43.075 42.059 0.298 0.000 1.226 44 L HN 0.589 nan 8.230 nan 0.000 0.429 45 N N 3.087 121.903 118.700 0.193 0.000 2.416 45 N HA 0.123 4.863 4.740 -0.001 0.000 0.265 45 N C -1.037 174.454 175.510 -0.032 0.000 1.195 45 N CA -0.033 53.091 53.050 0.123 0.000 0.943 45 N CB 1.288 39.915 38.487 0.232 0.000 1.115 45 N HN 0.253 nan 8.380 nan 0.000 0.481 46 V N 3.567 123.447 119.914 -0.057 0.000 2.305 46 V HA 0.094 4.213 4.120 -0.001 0.000 0.275 46 V C 0.918 176.935 176.094 -0.128 0.000 1.020 46 V CA -0.344 61.844 62.300 -0.185 0.000 0.811 46 V CB 0.487 32.118 31.823 -0.320 0.000 1.031 46 V HN 0.856 nan 8.190 nan 0.000 0.439 47 S N 2.745 118.284 115.700 -0.268 0.000 3.270 47 S HA -0.210 4.260 4.470 -0.001 0.000 0.293 47 S C 1.205 175.859 174.600 0.089 0.000 1.278 47 S CA 1.824 60.001 58.200 -0.039 0.000 1.038 47 S CB -1.386 61.813 63.200 -0.001 0.000 1.218 47 S HN 2.398 nan 8.310 nan 0.000 0.659 48 G N 1.082 109.936 108.800 0.090 0.000 3.753 48 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.196 48 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.196 48 G C -0.153 174.753 174.900 0.010 0.000 1.538 48 G CA -0.219 44.927 45.100 0.077 0.000 1.040 48 G HN 0.673 nan 8.290 nan 0.000 0.427 49 R N 1.746 122.224 120.500 -0.037 0.000 2.473 49 R HA 0.216 4.555 4.340 -0.001 0.000 0.315 49 R C 0.005 176.193 176.300 -0.187 0.000 0.972 49 R CA 0.026 56.023 56.100 -0.172 0.000 1.047 49 R CB 0.192 30.324 30.300 -0.280 0.000 0.932 49 R HN 0.352 nan 8.270 nan 0.000 0.411 50 R N 3.683 124.065 120.500 -0.196 0.000 2.419 50 R HA 0.143 4.483 4.340 -0.001 0.000 0.305 50 R C -0.315 175.879 176.300 -0.175 0.000 1.242 50 R CA -0.216 55.824 56.100 -0.101 0.000 1.105 50 R CB 0.160 30.430 30.300 -0.050 0.000 1.116 50 R HN 0.318 nan 8.270 nan 0.000 0.523 51 F N 1.499 121.404 119.950 -0.076 0.000 2.471 51 F HA 0.089 4.616 4.527 -0.001 0.000 0.353 51 F C 1.002 176.798 175.800 -0.006 0.000 1.113 51 F CA 0.483 58.457 58.000 -0.043 0.000 1.262 51 F CB 0.764 39.724 39.000 -0.066 0.000 1.146 51 F HN 0.225 nan 8.300 nan 0.000 0.578 52 Q N 1.336 121.232 119.800 0.159 0.000 2.347 52 Q HA 0.575 4.915 4.340 -0.001 0.000 0.271 52 Q C -0.761 175.248 176.000 0.015 0.000 1.064 52 Q CA -0.816 55.019 55.803 0.053 0.000 0.800 52 Q CB 2.697 31.405 28.738 -0.049 0.000 1.304 52 Q HN 0.691 nan 8.270 nan 0.000 0.438 53 T N 0.446 114.981 114.554 -0.032 0.000 2.840 53 T HA 0.437 4.787 4.350 -0.001 0.000 0.317 53 T C -1.787 172.876 174.700 -0.062 0.000 1.401 53 T CA -0.527 61.542 62.100 -0.052 0.000 1.028 53 T CB 0.694 69.600 68.868 0.063 0.000 1.317 53 T HN 0.481 nan 8.240 nan 0.000 0.495 54 W N 3.576 124.927 121.300 0.086 0.000 2.216 54 W HA 0.399 5.059 4.660 -0.001 0.000 0.326 54 W C 1.914 178.477 176.519 0.073 0.000 1.319 54 W CA -0.519 56.873 57.345 0.078 0.000 1.213 54 W CB 0.576 30.078 29.460 0.070 0.000 1.171 54 W HN 0.757 nan 8.180 nan 0.000 0.557 55 R N 0.691 121.406 120.500 0.359 0.000 2.112 55 R HA -0.249 4.091 4.340 -0.001 0.000 0.242 55 R C 2.137 178.551 176.300 0.189 0.000 1.137 55 R CA 2.724 58.955 56.100 0.219 0.000 0.944 55 R CB -0.691 29.723 30.300 0.191 0.000 0.857 55 R HN 0.722 nan 8.270 nan 0.000 0.435 56 T N -1.650 113.019 114.554 0.192 0.000 2.721 56 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 56 T C 1.854 176.653 174.700 0.164 0.000 1.038 56 T CA 2.058 64.239 62.100 0.136 0.000 1.145 56 T CB -0.931 67.984 68.868 0.078 0.000 0.858 56 T HN 0.297 nan 8.240 nan 0.000 0.459 57 T N 2.285 116.973 114.554 0.224 0.000 2.759 57 T HA 0.051 4.401 4.350 -0.001 0.000 0.269 57 T C 1.871 176.744 174.700 0.289 0.000 1.042 57 T CA 1.115 63.358 62.100 0.239 0.000 1.140 57 T CB -0.418 68.604 68.868 0.256 0.000 0.864 57 T HN 0.340 nan 8.240 nan 0.000 0.455 58 L N 0.439 121.790 121.223 0.213 0.000 2.131 58 L HA 0.040 4.379 4.340 -0.001 0.000 0.206 58 L C 2.567 179.635 176.870 0.330 0.000 1.087 58 L CA 1.153 56.123 54.840 0.217 0.000 0.767 58 L CB -0.573 41.483 42.059 -0.005 0.000 0.917 58 L HN 0.301 nan 8.230 nan 0.000 0.441 59 E N 0.079 120.399 120.200 0.199 0.000 2.331 59 E HA -0.244 4.106 4.350 -0.001 0.000 0.199 59 E C 2.108 178.779 176.600 0.118 0.000 1.008 59 E CA 0.480 56.965 56.400 0.142 0.000 0.843 59 E CB -0.084 29.669 29.700 0.089 0.000 0.761 59 E HN 0.304 nan 8.360 nan 0.000 0.507 60 R N 0.125 120.715 120.500 0.150 0.000 2.105 60 R HA -0.139 4.200 4.340 -0.001 0.000 0.239 60 R C 0.074 176.226 176.300 -0.247 0.000 1.135 60 R CA 1.155 57.240 56.100 -0.024 0.000 0.967 60 R CB 0.131 30.462 30.300 0.051 0.000 0.861 60 R HN 0.127 nan 8.270 nan 0.000 0.442 61 Y N 0.743 121.022 120.300 -0.036 0.000 2.863 61 Y HA 0.368 4.917 4.550 -0.001 0.000 0.348 61 Y C -2.130 173.785 175.900 0.025 0.000 1.028 61 Y CA -3.300 54.759 58.100 -0.069 0.000 1.213 61 Y CB 1.007 39.344 38.460 -0.205 0.000 1.120 61 Y HN 0.102 nan 8.280 nan 0.000 0.598 62 P HA 0.042 nan 4.420 nan 0.000 0.274 62 P C 0.374 177.735 177.300 0.101 0.000 1.260 62 P CA 0.293 63.458 63.100 0.109 0.000 0.793 62 P CB 0.905 32.639 31.700 0.057 0.000 1.048 63 D N -2.842 117.609 120.400 0.085 0.000 3.076 63 D HA -0.142 4.498 4.640 -0.001 0.000 0.218 63 D C -0.789 175.551 176.300 0.066 0.000 1.156 63 D CA 1.560 55.599 54.000 0.066 0.000 0.921 63 D CB -2.639 38.188 40.800 0.045 0.000 1.113 63 D HN 0.545 nan 8.370 nan 0.000 0.418 64 T N -3.241 111.373 114.554 0.102 0.000 2.841 64 T HA 0.586 4.935 4.350 -0.001 0.000 0.283 64 T C 1.657 176.425 174.700 0.113 0.000 1.000 64 T CA -0.279 61.873 62.100 0.087 0.000 0.977 64 T CB 1.933 70.857 68.868 0.093 0.000 0.979 64 T HN 0.103 nan 8.240 nan 0.000 0.446 65 L N 1.501 122.753 121.223 0.047 0.000 2.173 65 L HA -0.335 4.005 4.340 -0.001 0.000 0.239 65 L C 2.102 179.007 176.870 0.059 0.000 1.123 65 L CA 2.200 57.053 54.840 0.023 0.000 0.847 65 L CB -0.518 41.484 42.059 -0.096 0.000 0.940 65 L HN 0.790 nan 8.230 nan 0.000 0.450 66 L N -1.242 120.000 121.223 0.030 0.000 2.072 66 L HA -0.041 4.299 4.340 -0.001 0.000 0.205 66 L C 2.580 179.470 176.870 0.033 0.000 1.079 66 L CA 1.485 56.289 54.840 -0.059 0.000 0.752 66 L CB -1.161 40.702 42.059 -0.328 0.000 0.906 66 L HN 0.358 nan 8.230 nan 0.000 0.436 67 G N -0.563 108.376 108.800 0.232 0.000 2.470 67 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.220 67 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.220 67 G C 0.936 175.927 174.900 0.151 0.000 1.121 67 G CA 0.929 46.200 45.100 0.284 0.000 0.766 67 G HN 0.486 nan 8.290 nan 0.000 0.553 68 S N -1.528 114.244 115.700 0.120 0.000 2.623 68 S HA 0.421 4.890 4.470 -0.001 0.000 0.287 68 S C 1.313 175.962 174.600 0.081 0.000 1.123 68 S CA 0.447 58.703 58.200 0.093 0.000 1.016 68 S CB 0.903 64.158 63.200 0.092 0.000 1.233 68 S HN -0.021 nan 8.310 nan 0.000 0.512 69 T N -0.705 113.895 114.554 0.077 0.000 3.043 69 T HA 0.038 4.388 4.350 -0.001 0.000 0.263 69 T C 1.534 176.289 174.700 0.091 0.000 1.094 69 T CA 1.226 63.362 62.100 0.060 0.000 1.127 69 T CB -0.706 68.182 68.868 0.033 0.000 0.905 69 T HN 0.663 nan 8.240 nan 0.000 0.490 70 E N 1.290 121.589 120.200 0.165 0.000 2.114 70 E HA -0.260 4.089 4.350 -0.001 0.000 0.199 70 E C 2.028 178.892 176.600 0.440 0.000 1.008 70 E CA 1.662 58.252 56.400 0.317 0.000 0.810 70 E CB -0.148 29.715 29.700 0.271 0.000 0.739 70 E HN 0.716 nan 8.360 nan 0.000 0.456 71 K N 0.303 120.911 120.400 0.347 0.000 2.360 71 K HA -0.209 4.111 4.320 -0.001 0.000 0.201 71 K C 1.786 178.765 176.600 0.631 0.000 1.046 71 K CA 1.592 58.175 56.287 0.493 0.000 0.940 71 K CB -0.030 32.581 32.500 0.184 0.000 0.748 71 K HN -0.033 nan 8.250 nan 0.000 0.465 72 E N 0.789 121.195 120.200 0.344 0.000 2.209 72 E HA -0.133 4.217 4.350 -0.001 0.000 0.196 72 E C 0.947 177.637 176.600 0.150 0.000 0.993 72 E CA 1.013 57.535 56.400 0.203 0.000 0.819 72 E CB -0.279 29.367 29.700 -0.090 0.000 0.745 72 E HN 0.467 nan 8.360 nan 0.000 0.477 73 F N -1.322 118.811 119.950 0.305 0.000 2.699 73 F HA 0.008 4.535 4.527 -0.001 0.000 0.298 73 F C 0.892 176.599 175.800 -0.155 0.000 1.154 73 F CA 0.547 58.580 58.000 0.056 0.000 1.457 73 F CB -0.046 38.921 39.000 -0.055 0.000 1.106 73 F HN 0.022 nan 8.300 nan 0.000 0.585 74 F N -2.470 117.690 119.950 0.350 0.000 2.688 74 F HA 0.208 4.734 4.527 -0.001 0.000 0.310 74 F C 0.373 176.255 175.800 0.136 0.000 1.098 74 F CA -0.902 57.203 58.000 0.176 0.000 1.228 74 F CB -0.356 38.600 39.000 -0.074 0.000 1.042 74 F HN -0.281 nan 8.300 nan 0.000 0.557 75 F N 1.833 121.853 119.950 0.117 0.000 2.396 75 F HA 0.337 4.863 4.527 -0.001 0.000 0.343 75 F C 0.319 176.045 175.800 -0.124 0.000 1.104 75 F CA -0.537 57.344 58.000 -0.198 0.000 1.161 75 F CB 0.457 39.242 39.000 -0.358 0.000 1.146 75 F HN -0.183 nan 8.300 nan 0.000 0.522 76 N N 4.723 122.926 118.700 -0.829 0.000 2.437 76 N HA 0.074 4.814 4.740 -0.001 0.000 0.259 76 N C 0.638 175.724 175.510 -0.706 0.000 0.983 76 N CA -0.108 52.609 53.050 -0.554 0.000 0.937 76 N CB 1.459 39.709 38.487 -0.395 0.000 1.122 76 N HN 0.783 nan 8.380 nan 0.000 0.499 77 E N 2.569 122.598 120.200 -0.286 0.000 2.070 77 E HA -0.185 4.165 4.350 -0.001 0.000 0.197 77 E C 0.472 176.992 176.600 -0.134 0.000 1.004 77 E CA 1.863 58.200 56.400 -0.105 0.000 0.805 77 E CB 0.279 29.972 29.700 -0.012 0.000 0.744 77 E HN 0.633 nan 8.360 nan 0.000 0.451 78 D N -0.894 119.415 120.400 -0.152 0.000 2.092 78 D HA -0.140 4.500 4.640 -0.001 0.000 0.203 78 D C 2.030 178.241 176.300 -0.149 0.000 0.978 78 D CA 2.121 56.048 54.000 -0.121 0.000 0.861 78 D CB -1.331 39.403 40.800 -0.110 0.000 1.005 78 D HN 0.375 nan 8.370 nan 0.000 0.450 79 T N -0.934 113.506 114.554 -0.190 0.000 2.969 79 T HA -0.212 4.137 4.350 -0.001 0.000 0.271 79 T C 1.086 175.659 174.700 -0.211 0.000 1.127 79 T CA 1.443 63.437 62.100 -0.176 0.000 1.102 79 T CB -0.256 68.509 68.868 -0.171 0.000 0.855 79 T HN 0.037 nan 8.240 nan 0.000 0.536 80 K N 1.477 121.677 120.400 -0.335 0.000 3.071 80 K HA -0.175 4.144 4.320 -0.001 0.000 0.265 80 K C -0.217 176.155 176.600 -0.380 0.000 1.060 80 K CA 1.344 57.435 56.287 -0.326 0.000 0.767 80 K CB -1.836 30.632 32.500 -0.054 0.000 1.241 80 K HN 0.970 nan 8.250 nan 0.000 0.486 81 E N -1.093 118.693 120.200 -0.689 0.000 2.392 81 E HA 0.236 4.585 4.350 -0.001 0.000 0.279 81 E C -1.005 175.341 176.600 -0.423 0.000 0.964 81 E CA -1.113 55.089 56.400 -0.331 0.000 0.777 81 E CB 0.641 30.307 29.700 -0.055 0.000 1.249 81 E HN 0.053 nan 8.360 nan 0.000 0.449 82 Y N 1.259 121.618 120.300 0.098 0.000 2.465 82 Y HA 0.285 4.835 4.550 0.000 0.000 0.331 82 Y C -0.298 175.583 175.900 -0.032 0.000 1.102 82 Y CA -0.124 58.023 58.100 0.077 0.000 1.358 82 Y CB 0.484 39.080 38.460 0.226 0.000 1.213 82 Y HN 0.420 nan 8.280 nan 0.000 0.525 83 F N 5.021 124.857 119.950 -0.190 0.000 2.493 83 F HA 0.628 5.155 4.527 -0.000 0.000 0.329 83 F C -1.781 173.856 175.800 -0.272 0.000 1.126 83 F CA -1.536 56.378 58.000 -0.144 0.000 0.937 83 F CB 0.568 39.526 39.000 -0.069 0.000 1.146 83 F HN 0.246 nan 8.300 nan 0.000 0.442 84 F N 4.485 124.147 119.950 -0.480 0.000 2.467 84 F HA 0.251 4.778 4.527 -0.000 0.000 0.336 84 F C 0.387 175.770 175.800 -0.694 0.000 1.123 84 F CA -0.915 56.904 58.000 -0.302 0.000 0.964 84 F CB 1.315 40.274 39.000 -0.069 0.000 1.136 84 F HN 0.378 nan 8.300 nan 0.000 0.447 85 D N 2.689 123.014 120.400 -0.125 0.000 2.676 85 D HA 0.085 4.724 4.640 -0.001 0.000 0.239 85 D C 0.310 176.582 176.300 -0.047 0.000 1.213 85 D CA 0.074 54.052 54.000 -0.038 0.000 0.835 85 D CB -0.043 40.912 40.800 0.258 0.000 1.009 85 D HN 0.201 nan 8.370 nan 0.000 0.479 86 R N 0.008 120.454 120.500 -0.090 0.000 2.705 86 R HA 0.324 4.663 4.340 -0.001 0.000 0.246 86 R C -0.140 176.153 176.300 -0.011 0.000 1.142 86 R CA -0.872 55.166 56.100 -0.102 0.000 1.114 86 R CB -0.563 29.622 30.300 -0.192 0.000 1.256 86 R HN 0.113 nan 8.270 nan 0.000 0.536 87 D N 1.442 121.858 120.400 0.028 0.000 2.450 87 D HA 0.022 4.661 4.640 -0.001 0.000 0.247 87 D C -1.308 175.068 176.300 0.126 0.000 1.162 87 D CA -1.038 53.009 54.000 0.078 0.000 0.879 87 D CB 0.929 41.786 40.800 0.095 0.000 1.163 87 D HN 0.112 nan 8.370 nan 0.000 0.472 88 P HA -0.087 nan 4.420 nan 0.000 0.224 88 P C 0.967 178.438 177.300 0.285 0.000 1.157 88 P CA 0.512 63.735 63.100 0.204 0.000 0.799 88 P CB 0.364 32.173 31.700 0.182 0.000 0.809 89 E N 0.799 121.131 120.200 0.221 0.000 2.031 89 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 89 E C 2.060 178.793 176.600 0.222 0.000 0.994 89 E CA 1.099 57.639 56.400 0.232 0.000 0.800 89 E CB -1.381 28.442 29.700 0.206 0.000 0.752 89 E HN -0.109 nan 8.360 nan 0.000 0.447 90 V N 0.695 120.726 119.914 0.196 0.000 2.332 90 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 90 V C 2.215 178.352 176.094 0.071 0.000 1.055 90 V CA 1.903 64.308 62.300 0.175 0.000 1.038 90 V CB -0.653 31.295 31.823 0.208 0.000 0.651 90 V HN 0.347 nan 8.190 nan 0.000 0.450 91 F N 0.730 120.593 119.950 -0.145 0.000 2.225 91 F HA -0.293 4.234 4.527 -0.000 0.000 0.302 91 F C 2.534 178.052 175.800 -0.470 0.000 1.068 91 F CA 1.830 59.560 58.000 -0.449 0.000 1.327 91 F CB -0.138 38.538 39.000 -0.539 0.000 1.043 91 F HN 0.008 nan 8.300 nan 0.000 0.506 92 R N -0.746 119.783 120.500 0.048 0.000 2.083 92 R HA -0.232 4.107 4.340 -0.001 0.000 0.237 92 R C 2.263 178.568 176.300 0.007 0.000 1.137 92 R CA 1.979 58.142 56.100 0.106 0.000 0.951 92 R CB -0.912 29.530 30.300 0.237 0.000 0.851 92 R HN 0.391 nan 8.270 nan 0.000 0.434 93 C N -0.636 118.669 119.300 0.008 0.000 2.453 93 C HA -0.031 4.429 4.460 -0.001 0.000 0.277 93 C C 2.637 177.593 174.990 -0.057 0.000 1.262 93 C CA 0.207 59.251 59.018 0.043 0.000 1.718 93 C CB -0.704 27.117 27.740 0.136 0.000 2.031 93 C HN 0.305 nan 8.230 nan 0.000 0.480 94 V N 1.135 120.882 119.914 -0.279 0.000 2.252 94 V HA -0.251 3.868 4.120 -0.001 0.000 0.249 94 V C 2.436 178.345 176.094 -0.309 0.000 1.056 94 V CA 2.178 64.213 62.300 -0.442 0.000 1.022 94 V CB -0.873 30.360 31.823 -0.983 0.000 0.641 94 V HN 0.467 nan 8.190 nan 0.000 0.445 95 L N 0.636 121.535 121.223 -0.541 0.000 1.994 95 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 95 L C 2.243 179.118 176.870 0.008 0.000 1.071 95 L CA 1.934 56.584 54.840 -0.317 0.000 0.745 95 L CB -1.242 40.666 42.059 -0.250 0.000 0.892 95 L HN 0.339 nan 8.230 nan 0.000 0.431 96 N N -1.044 117.680 118.700 0.040 0.000 2.348 96 N HA -0.254 4.486 4.740 -0.001 0.000 0.185 96 N C 1.876 177.460 175.510 0.124 0.000 1.019 96 N CA 1.513 54.629 53.050 0.109 0.000 0.880 96 N CB -0.245 38.321 38.487 0.132 0.000 0.965 96 N HN 0.455 nan 8.380 nan 0.000 0.437 97 F N 0.710 120.645 119.950 -0.025 0.000 2.186 97 F HA -0.151 4.375 4.527 -0.001 0.000 0.299 97 F C 1.676 177.376 175.800 -0.167 0.000 1.090 97 F CA 1.079 58.995 58.000 -0.139 0.000 1.307 97 F CB -0.312 38.525 39.000 -0.272 0.000 1.019 97 F HN -0.055 nan 8.300 nan 0.000 0.489 98 Y N 0.538 120.717 120.300 -0.201 0.000 2.421 98 Y HA -0.041 4.508 4.550 -0.000 0.000 0.292 98 Y C 2.390 178.247 175.900 -0.071 0.000 1.136 98 Y CA 1.042 59.047 58.100 -0.158 0.000 1.255 98 Y CB -0.543 37.906 38.460 -0.018 0.000 0.991 98 Y HN 0.011 nan 8.280 nan 0.000 0.552 99 R N -0.274 120.281 120.500 0.091 0.000 2.040 99 R HA 0.023 4.363 4.340 -0.001 0.000 0.219 99 R C 0.880 177.201 176.300 0.034 0.000 1.216 99 R CA 1.254 57.409 56.100 0.091 0.000 0.952 99 R CB -0.915 29.451 30.300 0.110 0.000 0.833 99 R HN 0.169 nan 8.270 nan 0.000 0.456 100 T N -1.463 113.100 114.554 0.016 0.000 2.899 100 T HA 0.209 4.558 4.350 -0.001 0.000 0.295 100 T C 1.396 176.013 174.700 -0.138 0.000 1.033 100 T CA -0.341 61.749 62.100 -0.016 0.000 1.084 100 T CB 1.611 70.505 68.868 0.044 0.000 0.979 100 T HN 0.368 nan 8.240 nan 0.000 0.532 101 G N 1.088 109.803 108.800 -0.141 0.000 2.479 101 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.220 101 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.220 101 G C 0.403 175.093 174.900 -0.350 0.000 1.115 101 G CA 0.292 45.248 45.100 -0.240 0.000 0.757 101 G HN 0.736 nan 8.290 nan 0.000 0.560 102 K N -0.108 120.168 120.400 -0.208 0.000 2.205 102 K HA 0.484 4.804 4.320 -0.001 0.000 0.279 102 K C -0.974 175.544 176.600 -0.138 0.000 1.027 102 K CA -0.791 55.370 56.287 -0.211 0.000 0.932 102 K CB 2.204 34.511 32.500 -0.322 0.000 1.032 102 K HN 0.069 nan 8.250 nan 0.000 0.466 103 L N 4.032 125.276 121.223 0.035 0.000 2.264 103 L HA 0.228 4.568 4.340 -0.001 0.000 0.289 103 L C -0.815 175.968 176.870 -0.144 0.000 1.044 103 L CA -0.027 54.856 54.840 0.072 0.000 0.807 103 L CB 0.333 42.377 42.059 -0.026 0.000 1.192 103 L HN 0.567 nan 8.230 nan 0.000 0.425 104 H N 3.967 123.104 119.070 0.112 0.000 2.479 104 H HA 0.194 4.749 4.556 -0.001 0.000 0.335 104 H C -1.381 173.995 175.328 0.080 0.000 1.142 104 H CA -0.368 55.727 56.048 0.078 0.000 1.234 104 H CB 1.584 31.369 29.762 0.039 0.000 1.503 104 H HN 0.618 nan 8.280 nan 0.000 0.510 105 Y N 5.059 125.371 120.300 0.020 0.000 2.477 105 Y HA 0.207 4.757 4.550 -0.001 0.000 0.349 105 Y C -2.152 173.588 175.900 -0.266 0.000 0.977 105 Y CA -2.991 54.968 58.100 -0.235 0.000 1.214 105 Y CB 0.659 39.037 38.460 -0.137 0.000 1.124 105 Y HN 0.348 nan 8.280 nan 0.000 0.521 106 P HA 0.032 nan 4.420 nan 0.000 0.258 106 P C 0.267 176.774 177.300 -1.322 0.000 1.214 106 P CA 0.310 62.823 63.100 -0.979 0.000 0.872 106 P CB 0.046 31.068 31.700 -1.130 0.000 0.890 107 R N 2.638 122.690 120.500 -0.746 0.000 2.500 107 R HA -0.077 4.262 4.340 -0.001 0.000 0.212 107 R C 0.860 177.004 176.300 -0.260 0.000 1.330 107 R CA 1.191 56.988 56.100 -0.505 0.000 1.262 107 R CB -2.014 28.194 30.300 -0.154 0.000 0.998 107 R HN 0.762 nan 8.270 nan 0.000 0.484 108 Y N -4.067 116.041 120.300 -0.321 0.000 2.723 108 Y HA 0.413 4.963 4.550 -0.001 0.000 0.272 108 Y C 0.480 176.303 175.900 -0.127 0.000 1.142 108 Y CA -1.056 56.946 58.100 -0.163 0.000 1.217 108 Y CB 0.122 38.511 38.460 -0.118 0.000 1.391 108 Y HN 0.064 nan 8.280 nan 0.000 0.479 109 E N 1.792 121.666 120.200 -0.543 0.000 2.418 109 E HA 0.011 4.361 4.350 -0.001 0.000 0.261 109 E C -0.250 176.333 176.600 -0.028 0.000 1.070 109 E CA 0.231 56.502 56.400 -0.215 0.000 0.931 109 E CB 1.364 30.853 29.700 -0.352 0.000 0.954 109 E HN 0.496 nan 8.360 nan 0.000 0.439 110 C N 4.782 124.129 119.300 0.080 0.000 2.593 110 C HA 0.112 4.571 4.460 -0.001 0.000 0.409 110 C C 2.270 177.374 174.990 0.190 0.000 1.304 110 C CA -0.883 58.208 59.018 0.122 0.000 2.007 110 C CB -0.865 26.933 27.740 0.097 0.000 2.614 110 C HN 0.684 nan 8.230 nan 0.000 0.585 111 I N 4.356 125.030 120.570 0.174 0.000 2.053 111 I HA -0.174 3.995 4.170 -0.001 0.000 0.236 111 I C 2.713 178.949 176.117 0.198 0.000 1.038 111 I CA 2.424 63.815 61.300 0.152 0.000 1.304 111 I CB -1.640 36.326 38.000 -0.056 0.000 1.023 111 I HN 0.976 nan 8.210 nan 0.000 0.395 112 S N 0.393 116.157 115.700 0.107 0.000 2.372 112 S HA -0.251 4.219 4.470 -0.001 0.000 0.227 112 S C 2.215 176.889 174.600 0.123 0.000 1.044 112 S CA 1.983 60.237 58.200 0.091 0.000 1.050 112 S CB -0.385 62.847 63.200 0.054 0.000 0.901 112 S HN 0.522 nan 8.310 nan 0.000 0.447 113 A N -0.202 122.702 122.820 0.140 0.000 1.958 113 A HA -0.169 4.151 4.320 -0.001 0.000 0.221 113 A C 2.059 179.761 177.584 0.197 0.000 1.178 113 A CA 2.041 54.166 52.037 0.147 0.000 0.642 113 A CB -0.943 18.145 19.000 0.145 0.000 0.816 113 A HN 0.956 nan 8.150 nan 0.000 0.453 114 Y N -0.817 119.538 120.300 0.091 0.000 2.462 114 Y HA 0.140 4.689 4.550 -0.001 0.000 0.253 114 Y C 1.271 177.222 175.900 0.086 0.000 1.095 114 Y CA 0.535 58.694 58.100 0.098 0.000 1.283 114 Y CB 0.389 38.930 38.460 0.135 0.000 1.138 114 Y HN 0.222 nan 8.280 nan 0.000 0.522 115 D N 0.891 121.330 120.400 0.066 0.000 2.123 115 D HA -0.150 4.489 4.640 -0.001 0.000 0.200 115 D C 1.389 177.652 176.300 -0.062 0.000 0.976 115 D CA 1.572 55.541 54.000 -0.052 0.000 0.831 115 D CB -0.324 40.514 40.800 0.063 0.000 0.974 115 D HN 0.375 nan 8.370 nan 0.000 0.469 116 D N 0.884 121.286 120.400 0.003 0.000 2.126 116 D HA -0.159 4.481 4.640 -0.001 0.000 0.190 116 D C 1.981 178.277 176.300 -0.006 0.000 1.001 116 D CA 1.020 55.025 54.000 0.008 0.000 0.841 116 D CB -0.088 40.727 40.800 0.024 0.000 0.949 116 D HN 0.216 nan 8.370 nan 0.000 0.446 117 E N 0.025 120.219 120.200 -0.010 0.000 2.072 117 E HA -0.102 4.248 4.350 -0.001 0.000 0.191 117 E C 2.549 179.180 176.600 0.050 0.000 0.985 117 E CA 0.305 56.719 56.400 0.022 0.000 0.801 117 E CB -0.312 29.449 29.700 0.100 0.000 0.750 117 E HN 0.364 nan 8.360 nan 0.000 0.452 118 L N 0.649 121.799 121.223 -0.122 0.000 2.079 118 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 118 L C 2.583 179.395 176.870 -0.098 0.000 1.081 118 L CA 1.158 55.890 54.840 -0.180 0.000 0.752 118 L CB -0.541 41.279 42.059 -0.397 0.000 0.896 118 L HN 0.076 nan 8.230 nan 0.000 0.433 119 A N -0.303 122.473 122.820 -0.073 0.000 1.933 119 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 119 A C 2.159 179.718 177.584 -0.040 0.000 1.175 119 A CA 1.487 53.493 52.037 -0.052 0.000 0.628 119 A CB -0.783 18.202 19.000 -0.026 0.000 0.814 119 A HN 0.399 nan 8.150 nan 0.000 0.444 120 F N -0.463 119.366 119.950 -0.201 0.000 2.075 120 F HA -0.198 4.329 4.527 -0.001 0.000 0.297 120 F C 1.898 177.489 175.800 -0.348 0.000 1.113 120 F CA 1.835 59.649 58.000 -0.310 0.000 1.218 120 F CB -0.346 38.356 39.000 -0.496 0.000 0.984 120 F HN 0.298 nan 8.300 nan 0.000 0.472 121 Y N 0.461 120.738 120.300 -0.039 0.000 2.578 121 Y HA 0.232 4.782 4.550 -0.001 0.000 0.297 121 Y C 1.841 177.625 175.900 -0.194 0.000 1.176 121 Y CA 0.454 58.444 58.100 -0.183 0.000 1.315 121 Y CB -0.548 37.788 38.460 -0.207 0.000 1.031 121 Y HN 0.273 nan 8.280 nan 0.000 0.524 122 G N 0.481 109.232 108.800 -0.082 0.000 2.137 122 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.237 122 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.237 122 G C -0.281 174.545 174.900 -0.124 0.000 1.002 122 G CA -0.158 44.886 45.100 -0.093 0.000 0.702 122 G HN 0.220 nan 8.290 nan 0.000 0.515 123 I N 1.133 121.592 120.570 -0.185 0.000 2.336 123 I HA 0.386 4.556 4.170 -0.001 0.000 0.292 123 I C 0.769 176.709 176.117 -0.295 0.000 0.991 123 I CA -0.881 60.219 61.300 -0.333 0.000 1.227 123 I CB 1.374 39.050 38.000 -0.541 0.000 1.366 123 I HN -0.037 nan 8.210 nan 0.000 0.466 124 L N 9.411 130.470 121.223 -0.273 0.000 2.367 124 L HA 0.189 4.528 4.340 -0.001 0.000 0.275 124 L C -1.017 175.706 176.870 -0.245 0.000 1.129 124 L CA -1.150 53.568 54.840 -0.203 0.000 0.839 124 L CB 0.697 42.672 42.059 -0.139 0.000 1.133 124 L HN 0.412 nan 8.230 nan 0.000 0.453 125 P HA -0.241 nan 4.420 nan 0.000 0.222 125 P C 0.236 177.346 177.300 -0.317 0.000 1.147 125 P CA 1.583 64.552 63.100 -0.218 0.000 0.958 125 P CB 0.146 31.808 31.700 -0.063 0.000 0.788 126 E N -0.923 119.156 120.200 -0.201 0.000 3.012 126 E HA 0.287 4.636 4.350 -0.001 0.000 0.228 126 E C 0.498 177.015 176.600 -0.139 0.000 1.184 126 E CA -0.234 56.052 56.400 -0.191 0.000 1.407 126 E CB -0.675 28.968 29.700 -0.093 0.000 1.438 126 E HN 0.234 nan 8.360 nan 0.000 0.435 127 I N 1.051 121.516 120.570 -0.176 0.000 3.735 127 I HA 0.118 4.287 4.170 -0.001 0.000 0.310 127 I C 0.587 176.647 176.117 -0.096 0.000 1.270 127 I CA -0.294 60.941 61.300 -0.109 0.000 1.207 127 I CB -0.161 37.768 38.000 -0.117 0.000 1.013 127 I HN 0.412 nan 8.210 nan 0.000 0.452 128 I N 2.008 122.484 120.570 -0.157 0.000 2.683 128 I HA 0.037 4.207 4.170 -0.001 0.000 0.286 128 I C 1.424 177.495 176.117 -0.077 0.000 1.175 128 I CA 0.031 61.250 61.300 -0.135 0.000 1.429 128 I CB 0.283 38.164 38.000 -0.199 0.000 1.371 128 I HN 0.121 nan 8.210 nan 0.000 0.569 129 G N 3.833 112.584 108.800 -0.082 0.000 2.699 129 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.246 129 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.246 129 G C 0.377 175.273 174.900 -0.007 0.000 1.219 129 G CA -0.322 44.747 45.100 -0.052 0.000 0.866 129 G HN 0.724 nan 8.290 nan 0.000 0.572 130 D N -0.924 119.481 120.400 0.010 0.000 2.218 130 D HA -0.158 4.481 4.640 -0.001 0.000 0.204 130 D C 2.573 178.903 176.300 0.050 0.000 0.976 130 D CA 1.622 55.638 54.000 0.027 0.000 0.853 130 D CB -0.229 40.585 40.800 0.023 0.000 0.939 130 D HN 0.466 nan 8.370 nan 0.000 0.481 131 C N -0.919 118.422 119.300 0.068 0.000 2.425 131 C HA -0.059 4.401 4.460 -0.001 0.000 0.277 131 C C 2.512 177.573 174.990 0.118 0.000 1.280 131 C CA 0.023 59.101 59.018 0.099 0.000 1.744 131 C CB -1.072 26.756 27.740 0.147 0.000 1.989 131 C HN 0.363 nan 8.230 nan 0.000 0.491 132 C N -1.164 118.212 119.300 0.128 0.000 2.964 132 C HA 0.274 4.734 4.460 -0.001 0.000 0.358 132 C C 3.173 178.258 174.990 0.159 0.000 1.289 132 C CA 0.580 59.701 59.018 0.172 0.000 1.856 132 C CB -1.607 26.263 27.740 0.216 0.000 2.488 132 C HN 0.704 nan 8.230 nan 0.000 0.604 133 Y N 0.977 121.333 120.300 0.094 0.000 2.569 133 Y HA -0.102 4.447 4.550 -0.001 0.000 0.293 133 Y C 2.172 178.141 175.900 0.115 0.000 1.144 133 Y CA 1.644 59.803 58.100 0.099 0.000 1.321 133 Y CB -0.639 37.845 38.460 0.040 0.000 0.982 133 Y HN 0.446 nan 8.280 nan 0.000 0.558 134 E N -0.303 119.955 120.200 0.097 0.000 2.028 134 E HA -0.151 4.199 4.350 -0.001 0.000 0.191 134 E C 1.910 178.562 176.600 0.085 0.000 0.988 134 E CA 1.119 57.566 56.400 0.078 0.000 0.799 134 E CB -0.202 29.540 29.700 0.069 0.000 0.755 134 E HN 0.734 nan 8.360 nan 0.000 0.447 135 E N -0.071 120.206 120.200 0.129 0.000 2.216 135 E HA -0.115 4.235 4.350 -0.001 0.000 0.192 135 E C 1.865 178.518 176.600 0.089 0.000 0.988 135 E CA 0.203 56.693 56.400 0.151 0.000 0.834 135 E CB -0.164 29.683 29.700 0.245 0.000 0.772 135 E HN 0.335 nan 8.360 nan 0.000 0.479 136 Y N 1.477 121.709 120.300 -0.113 0.000 2.293 136 Y HA -0.275 4.274 4.550 -0.001 0.000 0.291 136 Y C 2.416 178.197 175.900 -0.198 0.000 1.137 136 Y CA 2.484 60.372 58.100 -0.353 0.000 1.202 136 Y CB 0.031 38.323 38.460 -0.281 0.000 0.990 136 Y HN -0.001 nan 8.280 nan 0.000 0.537 137 K N 0.169 120.530 120.400 -0.066 0.000 1.973 137 K HA -0.170 4.150 4.320 -0.001 0.000 0.210 137 K C 1.650 178.176 176.600 -0.123 0.000 1.045 137 K CA 1.950 58.176 56.287 -0.102 0.000 0.937 137 K CB -1.375 31.117 32.500 -0.013 0.000 0.721 137 K HN 0.405 nan 8.250 nan 0.000 0.438 138 D N 0.037 120.403 120.400 -0.057 0.000 2.403 138 D HA -0.059 4.581 4.640 -0.001 0.000 0.227 138 D C 1.072 177.342 176.300 -0.049 0.000 0.995 138 D CA 1.003 54.980 54.000 -0.037 0.000 0.928 138 D CB 0.044 40.844 40.800 -0.000 0.000 0.887 138 D HN 0.660 nan 8.370 nan 0.000 0.529 139 R N -2.522 117.921 120.500 -0.095 0.000 2.661 139 R HA 0.491 4.831 4.340 -0.001 0.000 0.429 139 R C 0.159 176.349 176.300 -0.182 0.000 1.044 139 R CA -0.530 55.516 56.100 -0.091 0.000 1.065 139 R CB 0.183 30.477 30.300 -0.010 0.000 1.377 139 R HN -0.073 nan 8.270 nan 0.000 0.600 140 K N 0.000 120.247 120.400 -0.255 0.000 2.780 140 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 140 K CA 0.000 56.108 56.287 -0.299 0.000 0.838 140 K CB 0.000 32.151 32.500 -0.581 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543