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 2mgb_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKGGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.297 176.300 -0.005 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 0 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 1 V N 1.518 121.423 119.914 -0.015 0.000 2.623 1 V HA 0.549 4.668 4.120 -0.002 0.000 0.304 1 V C -0.962 175.104 176.094 -0.047 0.000 1.054 1 V CA -0.601 61.697 62.300 -0.002 0.000 0.882 1 V CB 1.861 33.691 31.823 0.011 0.000 1.002 1 V HN 0.721 nan 8.190 nan 0.000 0.424 2 L N 3.740 124.915 121.223 -0.080 0.000 2.350 2 L HA 0.553 4.892 4.340 -0.002 0.000 0.275 2 L C 0.933 177.743 176.870 -0.100 0.000 1.099 2 L CA 0.679 55.347 54.840 -0.287 0.000 0.808 2 L CB 1.808 43.279 42.059 -0.980 0.000 1.149 2 L HN 0.938 nan 8.230 nan 0.000 0.442 3 S N 0.854 116.490 115.700 -0.106 0.000 2.614 3 S HA 0.153 4.622 4.470 -0.002 0.000 0.265 3 S C 0.959 175.616 174.600 0.095 0.000 1.303 3 S CA -0.355 57.854 58.200 0.015 0.000 1.000 3 S CB 1.024 64.217 63.200 -0.012 0.000 0.935 3 S HN 0.638 nan 8.310 nan 0.000 0.551 4 E N 1.751 122.056 120.200 0.175 0.000 2.118 4 E HA -0.037 4.312 4.350 -0.002 0.000 0.195 4 E C 1.995 178.695 176.600 0.166 0.000 0.992 4 E CA 1.909 58.453 56.400 0.239 0.000 0.804 4 E CB -1.140 28.648 29.700 0.146 0.000 0.741 4 E HN 0.861 nan 8.360 nan 0.000 0.458 5 G N 0.159 109.006 108.800 0.079 0.000 2.422 5 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.218 5 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.218 5 G C 1.394 176.307 174.900 0.022 0.000 1.146 5 G CA 0.837 45.963 45.100 0.044 0.000 0.769 5 G HN 0.373 nan 8.290 nan 0.000 0.547 6 E N -0.399 119.778 120.200 -0.039 0.000 2.072 6 E HA -0.108 4.241 4.350 -0.002 0.000 0.190 6 E C 2.208 178.743 176.600 -0.107 0.000 0.982 6 E CA 0.598 56.919 56.400 -0.131 0.000 0.803 6 E CB -0.208 29.331 29.700 -0.268 0.000 0.755 6 E HN 0.693 nan 8.360 nan 0.000 0.453 7 W N 1.817 123.131 121.300 0.023 0.000 2.338 7 W HA -0.191 4.469 4.660 -0.001 0.000 0.304 7 W C 2.478 179.025 176.519 0.046 0.000 1.212 7 W CA 0.795 58.157 57.345 0.029 0.000 1.264 7 W CB -0.052 29.422 29.460 0.023 0.000 1.142 7 W HN 0.117 nan 8.180 nan 0.000 0.512 8 Q N 0.080 120.040 119.800 0.267 0.000 2.119 8 Q HA -0.185 4.154 4.340 -0.002 0.000 0.201 8 Q C 2.214 178.325 176.000 0.185 0.000 0.972 8 Q CA 1.352 57.271 55.803 0.193 0.000 0.847 8 Q CB -0.575 28.233 28.738 0.117 0.000 0.903 8 Q HN 0.420 nan 8.270 nan 0.000 0.433 9 L N -0.151 121.155 121.223 0.138 0.000 2.012 9 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 9 L C 2.371 179.370 176.870 0.215 0.000 1.073 9 L CA 0.975 55.897 54.840 0.136 0.000 0.748 9 L CB -0.520 41.573 42.059 0.056 0.000 0.891 9 L HN 0.098 nan 8.230 nan 0.000 0.431 10 V N -0.070 119.965 119.914 0.202 0.000 2.358 10 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 10 V C 2.252 178.526 176.094 0.300 0.000 1.047 10 V CA 1.508 63.955 62.300 0.246 0.000 1.035 10 V CB -0.313 31.635 31.823 0.208 0.000 0.658 10 V HN 0.360 nan 8.190 nan 0.000 0.452 11 L N -0.694 120.707 121.223 0.297 0.000 2.395 11 L HA -0.083 4.256 4.340 -0.002 0.000 0.218 11 L C 2.444 179.468 176.870 0.257 0.000 1.130 11 L CA 1.106 56.111 54.840 0.275 0.000 0.826 11 L CB -0.657 41.529 42.059 0.212 0.000 0.941 11 L HN 0.468 nan 8.230 nan 0.000 0.451 12 H N 0.429 119.589 119.070 0.150 0.000 2.333 12 H HA -0.117 4.438 4.556 -0.002 0.000 0.302 12 H C 2.027 177.391 175.328 0.060 0.000 1.075 12 H CA 2.003 58.107 56.048 0.095 0.000 1.348 12 H CB 0.061 29.872 29.762 0.082 0.000 1.393 12 H HN 0.095 nan 8.280 nan 0.000 0.509 13 V N -1.352 118.594 119.914 0.053 0.000 2.358 13 V HA -0.208 3.911 4.120 -0.002 0.000 0.246 13 V C 2.502 178.485 176.094 -0.184 0.000 1.047 13 V CA 1.660 63.900 62.300 -0.100 0.000 1.035 13 V CB -1.280 30.597 31.823 0.089 0.000 0.658 13 V HN 0.550 nan 8.190 nan 0.000 0.452 14 W N 1.590 122.805 121.300 -0.142 0.000 2.321 14 W HA -0.279 4.380 4.660 -0.001 0.000 0.306 14 W C 2.556 178.959 176.519 -0.193 0.000 1.217 14 W CA 2.858 60.111 57.345 -0.154 0.000 1.257 14 W CB -0.271 29.157 29.460 -0.054 0.000 1.145 14 W HN 0.397 nan 8.180 nan 0.000 0.509 15 A N 0.543 123.302 122.820 -0.102 0.000 2.024 15 A HA -0.220 4.099 4.320 -0.002 0.000 0.220 15 A C 1.921 179.327 177.584 -0.297 0.000 1.164 15 A CA 1.737 53.678 52.037 -0.160 0.000 0.643 15 A CB -0.523 18.423 19.000 -0.089 0.000 0.806 15 A HN 0.104 nan 8.150 nan 0.000 0.451 16 K N -0.357 119.790 120.400 -0.422 0.000 2.076 16 K HA 0.042 4.361 4.320 -0.002 0.000 0.204 16 K C 1.963 178.267 176.600 -0.494 0.000 1.051 16 K CA 1.076 57.107 56.287 -0.427 0.000 0.949 16 K CB -1.232 30.888 32.500 -0.634 0.000 0.726 16 K HN 0.313 nan 8.250 nan 0.000 0.443 17 V N 2.269 121.688 119.914 -0.825 0.000 2.250 17 V HA -0.265 3.854 4.120 -0.002 0.000 0.250 17 V C 1.994 177.593 176.094 -0.826 0.000 1.060 17 V CA 1.939 63.513 62.300 -1.210 0.000 1.030 17 V CB -0.505 30.399 31.823 -1.531 0.000 0.643 17 V HN 0.414 nan 8.190 nan 0.000 0.445 18 E N -0.136 119.664 120.200 -0.667 0.000 2.401 18 E HA -0.138 4.211 4.350 -0.002 0.000 0.199 18 E C 2.108 178.589 176.600 -0.198 0.000 1.023 18 E CA 0.847 57.024 56.400 -0.372 0.000 0.859 18 E CB -0.242 29.308 29.700 -0.251 0.000 0.780 18 E HN 0.653 nan 8.360 nan 0.000 0.523 19 A N 1.230 123.949 122.820 -0.170 0.000 2.066 19 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 19 A C 0.952 178.522 177.584 -0.023 0.000 1.157 19 A CA 0.909 52.904 52.037 -0.070 0.000 0.670 19 A CB 0.340 19.318 19.000 -0.036 0.000 0.804 19 A HN 0.095 nan 8.150 nan 0.000 0.453 20 D N -1.298 119.105 120.400 0.005 0.000 2.668 20 D HA 0.310 4.949 4.640 -0.002 0.000 0.247 20 D C 0.643 177.010 176.300 0.111 0.000 1.268 20 D CA -0.248 53.793 54.000 0.069 0.000 0.842 20 D CB 0.423 41.281 40.800 0.096 0.000 1.399 20 D HN -0.125 nan 8.370 nan 0.000 0.530 21 V N 1.769 121.682 119.914 -0.001 0.000 2.295 21 V HA -0.149 3.970 4.120 -0.002 0.000 0.246 21 V C 2.604 178.712 176.094 0.024 0.000 1.049 21 V CA 2.163 64.447 62.300 -0.027 0.000 1.024 21 V CB -0.723 31.076 31.823 -0.040 0.000 0.648 21 V HN 0.562 nan 8.190 nan 0.000 0.447 22 A N 0.657 123.486 122.820 0.015 0.000 1.883 22 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 22 A C 2.429 180.007 177.584 -0.011 0.000 1.186 22 A CA 2.100 54.139 52.037 0.003 0.000 0.624 22 A CB -1.318 17.679 19.000 -0.005 0.000 0.822 22 A HN 0.529 nan 8.150 nan 0.000 0.444 23 G N -1.293 107.495 108.800 -0.021 0.000 2.421 23 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.216 23 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.216 23 G C 1.387 176.220 174.900 -0.111 0.000 1.171 23 G CA 1.312 46.359 45.100 -0.089 0.000 0.775 23 G HN 0.702 nan 8.290 nan 0.000 0.543 24 H N 0.102 119.118 119.070 -0.091 0.000 2.389 24 H HA 0.047 4.602 4.556 -0.002 0.000 0.299 24 H C 2.831 178.110 175.328 -0.081 0.000 1.081 24 H CA 1.255 57.246 56.048 -0.096 0.000 1.345 24 H CB -0.277 29.401 29.762 -0.139 0.000 1.393 24 H HN 0.362 nan 8.280 nan 0.000 0.520 25 G N 0.206 109.041 108.800 0.058 0.000 2.440 25 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.218 25 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.218 25 G C 1.460 176.330 174.900 -0.050 0.000 1.154 25 G CA 0.798 45.905 45.100 0.010 0.000 0.767 25 G HN 0.411 nan 8.290 nan 0.000 0.552 26 Q N 0.045 119.804 119.800 -0.068 0.000 2.050 26 Q HA -0.109 4.230 4.340 -0.002 0.000 0.202 26 Q C 2.321 178.253 176.000 -0.113 0.000 0.980 26 Q CA 1.457 57.196 55.803 -0.106 0.000 0.840 26 Q CB -0.141 28.538 28.738 -0.099 0.000 0.898 26 Q HN 0.327 nan 8.270 nan 0.000 0.424 27 D N 0.568 120.911 120.400 -0.096 0.000 2.104 27 D HA -0.152 4.487 4.640 -0.002 0.000 0.194 27 D C 1.809 178.062 176.300 -0.079 0.000 0.994 27 D CA 1.035 54.982 54.000 -0.088 0.000 0.830 27 D CB -0.194 40.548 40.800 -0.098 0.000 0.959 27 D HN 0.215 nan 8.370 nan 0.000 0.452 28 I N 0.359 120.892 120.570 -0.062 0.000 2.142 28 I HA -0.238 3.931 4.170 -0.002 0.000 0.240 28 I C 2.446 178.452 176.117 -0.184 0.000 1.078 28 I CA 0.761 62.024 61.300 -0.062 0.000 1.343 28 I CB -0.127 37.873 38.000 0.000 0.000 1.046 28 I HN -0.001 nan 8.210 nan 0.000 0.405 29 L N 0.153 121.213 121.223 -0.273 0.000 2.046 29 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 29 L C 2.532 178.970 176.870 -0.720 0.000 1.077 29 L CA 1.542 56.008 54.840 -0.625 0.000 0.747 29 L CB -0.450 41.286 42.059 -0.540 0.000 0.896 29 L HN 0.259 nan 8.230 nan 0.000 0.432 30 I N -0.444 119.934 120.570 -0.320 0.000 2.226 30 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 30 I C 2.792 178.824 176.117 -0.143 0.000 1.100 30 I CA 0.884 62.097 61.300 -0.144 0.000 1.374 30 I CB -0.220 37.730 38.000 -0.083 0.000 1.057 30 I HN 0.232 nan 8.210 nan 0.000 0.413 31 R N 1.471 121.873 120.500 -0.162 0.000 2.073 31 R HA -0.199 4.140 4.340 -0.002 0.000 0.234 31 R C 2.152 178.359 176.300 -0.154 0.000 1.134 31 R CA 1.644 57.655 56.100 -0.149 0.000 0.952 31 R CB -0.929 29.300 30.300 -0.118 0.000 0.850 31 R HN 0.255 nan 8.270 nan 0.000 0.433 32 L N -0.109 120.996 121.223 -0.198 0.000 1.971 32 L HA -0.124 4.215 4.340 -0.002 0.000 0.215 32 L C 1.913 178.759 176.870 -0.040 0.000 1.072 32 L CA 1.946 56.708 54.840 -0.130 0.000 0.758 32 L CB -0.837 41.066 42.059 -0.260 0.000 0.889 32 L HN 0.187 nan 8.230 nan 0.000 0.433 33 F N 0.211 120.147 119.950 -0.023 0.000 2.216 33 F HA -0.146 4.380 4.527 -0.002 0.000 0.300 33 F C 2.393 178.145 175.800 -0.079 0.000 1.085 33 F CA 1.173 59.150 58.000 -0.037 0.000 1.326 33 F CB -1.035 37.934 39.000 -0.053 0.000 1.027 33 F HN 0.158 nan 8.300 nan 0.000 0.497 34 K N -0.322 120.109 120.400 0.052 0.000 2.076 34 K HA -0.036 4.283 4.320 -0.002 0.000 0.204 34 K C 2.216 178.736 176.600 -0.133 0.000 1.051 34 K CA 1.397 57.661 56.287 -0.039 0.000 0.949 34 K CB -0.384 32.075 32.500 -0.070 0.000 0.726 34 K HN 0.108 nan 8.250 nan 0.000 0.443 35 S N 0.122 115.689 115.700 -0.222 0.000 2.387 35 S HA -0.062 4.407 4.470 -0.002 0.000 0.226 35 S C 0.570 174.728 174.600 -0.736 0.000 1.026 35 S CA 0.832 58.748 58.200 -0.472 0.000 0.972 35 S CB -0.056 62.812 63.200 -0.554 0.000 0.814 35 S HN 0.323 nan 8.310 nan 0.000 0.477 36 H N -0.280 118.668 119.070 -0.204 0.000 2.380 36 H HA 0.253 4.808 4.556 -0.002 0.000 0.231 36 H C -2.373 172.906 175.328 -0.082 0.000 1.415 36 H CA -1.668 54.219 56.048 -0.268 0.000 1.433 36 H CB 0.819 30.233 29.762 -0.580 0.000 1.544 36 H HN 0.158 nan 8.280 nan 0.000 0.503 37 P HA -0.232 nan 4.420 nan 0.000 0.217 37 P C 1.809 179.149 177.300 0.066 0.000 1.148 37 P CA 1.307 64.437 63.100 0.049 0.000 0.828 37 P CB 0.385 32.088 31.700 0.006 0.000 0.783 38 E N -0.058 120.181 120.200 0.066 0.000 2.209 38 E HA -0.203 4.146 4.350 -0.002 0.000 0.196 38 E C 1.480 178.131 176.600 0.085 0.000 0.993 38 E CA 2.137 58.595 56.400 0.097 0.000 0.819 38 E CB -1.660 28.132 29.700 0.153 0.000 0.745 38 E HN 0.338 nan 8.360 nan 0.000 0.477 39 T N -0.269 114.293 114.554 0.013 0.000 2.915 39 T HA -0.120 4.229 4.350 -0.002 0.000 0.269 39 T C 1.991 176.903 174.700 0.353 0.000 1.071 39 T CA 0.985 63.134 62.100 0.082 0.000 1.132 39 T CB -0.382 68.549 68.868 0.104 0.000 0.878 39 T HN 0.143 nan 8.240 nan 0.000 0.479 40 L N 1.651 122.984 121.223 0.183 0.000 2.083 40 L HA 0.000 4.339 4.340 -0.002 0.000 0.209 40 L C 2.441 179.347 176.870 0.059 0.000 1.083 40 L CA 1.728 56.473 54.840 -0.159 0.000 0.752 40 L CB -0.773 41.022 42.059 -0.440 0.000 0.899 40 L HN 0.306 nan 8.230 nan 0.000 0.433 41 E N -0.608 119.648 120.200 0.092 0.000 2.209 41 E HA -0.225 4.124 4.350 -0.002 0.000 0.196 41 E C 1.754 178.415 176.600 0.101 0.000 0.993 41 E CA 0.842 57.297 56.400 0.092 0.000 0.819 41 E CB -0.105 29.659 29.700 0.105 0.000 0.745 41 E HN 0.411 nan 8.360 nan 0.000 0.477 42 K N 0.212 120.700 120.400 0.147 0.000 2.362 42 K HA -0.034 4.285 4.320 -0.002 0.000 0.200 42 K C 0.231 176.703 176.600 -0.214 0.000 1.046 42 K CA 0.524 56.800 56.287 -0.019 0.000 0.952 42 K CB -0.059 32.422 32.500 -0.032 0.000 0.753 42 K HN 0.086 nan 8.250 nan 0.000 0.466 43 F N 1.495 121.391 119.950 -0.090 0.000 2.384 43 F HA 0.118 4.643 4.527 -0.002 0.000 0.359 43 F C 0.951 176.587 175.800 -0.274 0.000 1.143 43 F CA -0.772 57.060 58.000 -0.280 0.000 1.216 43 F CB 0.674 39.386 39.000 -0.480 0.000 1.512 43 F HN -0.126 nan 8.300 nan 0.000 0.573 44 D N 0.989 121.340 120.400 -0.082 0.000 2.203 44 D HA -0.225 4.414 4.640 -0.002 0.000 0.199 44 D C 2.300 178.574 176.300 -0.044 0.000 0.997 44 D CA 1.382 55.353 54.000 -0.047 0.000 0.863 44 D CB 0.021 40.791 40.800 -0.051 0.000 0.928 44 D HN 0.501 nan 8.370 nan 0.000 0.458 45 R N -0.568 119.839 120.500 -0.157 0.000 2.275 45 R HA 0.009 4.348 4.340 -0.002 0.000 0.199 45 R C 0.662 177.026 176.300 0.106 0.000 0.989 45 R CA 0.772 56.819 56.100 -0.089 0.000 1.016 45 R CB -0.059 30.183 30.300 -0.097 0.000 0.918 45 R HN 0.142 nan 8.270 nan 0.000 0.473 46 F N 0.540 120.589 119.950 0.165 0.000 2.752 46 F HA 0.390 4.915 4.527 -0.002 0.000 0.310 46 F C 1.786 177.520 175.800 -0.109 0.000 1.097 46 F CA -1.183 56.818 58.000 0.001 0.000 1.238 46 F CB -0.277 38.585 39.000 -0.230 0.000 1.061 46 F HN -0.165 nan 8.300 nan 0.000 0.591 47 K N 0.767 121.247 120.400 0.133 0.000 2.148 47 K HA -0.271 4.048 4.320 -0.002 0.000 0.213 47 K C 2.103 178.718 176.600 0.024 0.000 1.050 47 K CA 2.298 58.618 56.287 0.055 0.000 0.932 47 K CB -0.320 32.237 32.500 0.095 0.000 0.717 47 K HN 0.444 nan 8.250 nan 0.000 0.462 48 H N -0.203 118.875 119.070 0.013 0.000 2.547 48 H HA 0.030 4.585 4.556 -0.002 0.000 0.272 48 H C 0.233 175.560 175.328 -0.000 0.000 0.989 48 H CA 0.103 56.156 56.048 0.007 0.000 1.214 48 H CB -0.698 29.074 29.762 0.016 0.000 1.389 48 H HN 0.102 nan 8.280 nan 0.000 0.577 49 L N 1.903 122.760 121.223 -0.610 0.000 2.513 49 L HA 0.040 4.379 4.340 -0.002 0.000 0.272 49 L C 1.190 177.945 176.870 -0.191 0.000 1.187 49 L CA 0.155 54.755 54.840 -0.400 0.000 0.895 49 L CB 0.766 42.596 42.059 -0.382 0.000 1.147 49 L HN 0.119 nan 8.230 nan 0.000 0.483 50 K N 0.867 121.196 120.400 -0.118 0.000 2.276 50 K HA 0.080 4.399 4.320 -0.002 0.000 0.198 50 K C 0.681 177.247 176.600 -0.057 0.000 1.052 50 K CA 0.586 56.832 56.287 -0.068 0.000 0.984 50 K CB 0.471 32.948 32.500 -0.037 0.000 0.836 50 K HN 0.820 nan 8.250 nan 0.000 0.490 51 T N -2.555 111.964 114.554 -0.059 0.000 2.888 51 T HA 0.200 4.549 4.350 -0.002 0.000 0.288 51 T C 0.799 175.471 174.700 -0.047 0.000 1.063 51 T CA -0.887 61.186 62.100 -0.045 0.000 1.010 51 T CB 2.127 70.973 68.868 -0.036 0.000 1.214 51 T HN 0.070 nan 8.240 nan 0.000 0.533 52 E N 0.107 120.285 120.200 -0.038 0.000 2.153 52 E HA -0.074 4.275 4.350 -0.002 0.000 0.194 52 E C 2.136 178.709 176.600 -0.043 0.000 0.988 52 E CA 1.174 57.552 56.400 -0.037 0.000 0.811 52 E CB -0.503 29.176 29.700 -0.035 0.000 0.746 52 E HN 0.736 nan 8.360 nan 0.000 0.466 53 A N 0.897 123.693 122.820 -0.041 0.000 1.930 53 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 53 A C 1.925 179.482 177.584 -0.045 0.000 1.175 53 A CA 1.442 53.455 52.037 -0.039 0.000 0.627 53 A CB -0.377 18.604 19.000 -0.031 0.000 0.815 53 A HN 0.302 nan 8.150 nan 0.000 0.443 54 E N -0.733 119.437 120.200 -0.051 0.000 2.072 54 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 54 E C 2.091 178.642 176.600 -0.082 0.000 0.985 54 E CA 1.258 57.622 56.400 -0.060 0.000 0.801 54 E CB -0.241 29.414 29.700 -0.074 0.000 0.750 54 E HN 0.630 nan 8.360 nan 0.000 0.452 55 M N 0.601 120.147 119.600 -0.090 0.000 2.073 55 M HA -0.253 4.226 4.480 -0.002 0.000 0.258 55 M C 2.163 178.401 176.300 -0.103 0.000 1.070 55 M CA 1.719 56.955 55.300 -0.106 0.000 1.103 55 M CB -0.216 32.347 32.600 -0.061 0.000 1.321 55 M HN -0.081 nan 8.290 nan 0.000 0.405 56 K N -0.085 120.269 120.400 -0.077 0.000 2.160 56 K HA -0.133 4.186 4.320 -0.002 0.000 0.206 56 K C 1.668 178.228 176.600 -0.068 0.000 1.047 56 K CA 1.525 57.769 56.287 -0.073 0.000 0.930 56 K CB -0.228 32.236 32.500 -0.059 0.000 0.720 56 K HN 0.362 nan 8.250 nan 0.000 0.450 57 A N 0.337 123.121 122.820 -0.060 0.000 2.238 57 A HA 0.068 4.387 4.320 -0.002 0.000 0.210 57 A C 0.770 178.329 177.584 -0.042 0.000 1.179 57 A CA -0.141 51.870 52.037 -0.043 0.000 0.827 57 A CB 0.240 19.223 19.000 -0.029 0.000 0.856 57 A HN 0.136 nan 8.150 nan 0.000 0.488 58 S N -0.042 115.617 115.700 -0.067 0.000 2.481 58 S HA 0.219 4.688 4.470 -0.002 0.000 0.276 58 S C 0.840 175.402 174.600 -0.063 0.000 1.247 58 S CA -0.223 57.941 58.200 -0.061 0.000 1.053 58 S CB 0.847 63.973 63.200 -0.122 0.000 0.925 58 S HN 0.406 nan 8.310 nan 0.000 0.491 59 E N 3.380 123.572 120.200 -0.014 0.000 2.208 59 E HA -0.039 4.310 4.350 -0.002 0.000 0.193 59 E C 1.009 177.617 176.600 0.014 0.000 0.988 59 E CA 1.136 57.534 56.400 -0.003 0.000 0.828 59 E CB 0.061 29.772 29.700 0.018 0.000 0.763 59 E HN 0.712 nan 8.360 nan 0.000 0.478 60 D N -0.176 120.254 120.400 0.050 0.000 2.144 60 D HA -0.127 4.512 4.640 -0.002 0.000 0.200 60 D C 1.892 178.193 176.300 0.003 0.000 0.978 60 D CA 0.553 54.650 54.000 0.162 0.000 0.833 60 D CB -0.111 40.905 40.800 0.359 0.000 0.961 60 D HN 0.224 nan 8.370 nan 0.000 0.470 61 L N 0.588 121.584 121.223 -0.378 0.000 2.109 61 L HA -0.128 4.211 4.340 -0.002 0.000 0.207 61 L C 2.204 178.887 176.870 -0.311 0.000 1.086 61 L CA 1.243 55.588 54.840 -0.825 0.000 0.760 61 L CB -0.029 41.526 42.059 -0.840 0.000 0.910 61 L HN -0.100 nan 8.230 nan 0.000 0.437 62 K N 0.092 120.391 120.400 -0.168 0.000 2.057 62 K HA -0.211 4.108 4.320 -0.002 0.000 0.206 62 K C 2.078 178.667 176.600 -0.019 0.000 1.050 62 K CA 1.496 57.733 56.287 -0.083 0.000 0.935 62 K CB -0.018 32.447 32.500 -0.058 0.000 0.715 62 K HN 0.218 nan 8.250 nan 0.000 0.439 63 K N -0.259 120.153 120.400 0.021 0.000 2.057 63 K HA -0.094 4.225 4.320 -0.002 0.000 0.207 63 K C 2.199 178.873 176.600 0.123 0.000 1.049 63 K CA 1.389 57.722 56.287 0.076 0.000 0.931 63 K CB -0.309 32.256 32.500 0.107 0.000 0.714 63 K HN 0.402 nan 8.250 nan 0.000 0.440 64 G N 0.680 109.584 108.800 0.174 0.000 2.422 64 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.218 64 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.218 64 G C 1.522 176.524 174.900 0.169 0.000 1.146 64 G CA 0.982 46.243 45.100 0.269 0.000 0.769 64 G HN 0.423 nan 8.290 nan 0.000 0.547 65 G N 0.444 109.286 108.800 0.069 0.000 2.404 65 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.215 65 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.215 65 G C 1.782 176.725 174.900 0.072 0.000 1.174 65 G CA 1.134 46.259 45.100 0.042 0.000 0.780 65 G HN 0.293 nan 8.290 nan 0.000 0.537 66 V N 1.135 121.087 119.914 0.064 0.000 2.287 66 V HA -0.221 3.898 4.120 -0.002 0.000 0.248 66 V C 3.188 179.340 176.094 0.096 0.000 1.053 66 V CA 2.454 64.794 62.300 0.068 0.000 1.027 66 V CB -1.017 30.839 31.823 0.054 0.000 0.646 66 V HN 0.403 nan 8.190 nan 0.000 0.447 67 T N -0.091 114.533 114.554 0.116 0.000 2.665 67 T HA -0.214 4.135 4.350 -0.002 0.000 0.268 67 T C 1.923 176.707 174.700 0.141 0.000 1.035 67 T CA 1.842 64.023 62.100 0.134 0.000 1.151 67 T CB -0.360 68.607 68.868 0.166 0.000 0.862 67 T HN 0.275 nan 8.240 nan 0.000 0.438 68 V N 1.262 121.270 119.914 0.157 0.000 2.287 68 V HA -0.132 3.987 4.120 -0.002 0.000 0.248 68 V C 2.509 178.678 176.094 0.126 0.000 1.053 68 V CA 1.579 63.969 62.300 0.152 0.000 1.027 68 V CB -0.598 31.326 31.823 0.168 0.000 0.646 68 V HN 0.436 nan 8.190 nan 0.000 0.447 69 L N -0.647 120.664 121.223 0.147 0.000 2.056 69 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 69 L C 2.629 179.646 176.870 0.244 0.000 1.078 69 L CA 1.832 56.807 54.840 0.226 0.000 0.749 69 L CB -0.882 41.274 42.059 0.161 0.000 0.901 69 L HN 0.376 nan 8.230 nan 0.000 0.433 70 T N 0.034 114.684 114.554 0.159 0.000 2.720 70 T HA -0.201 4.148 4.350 -0.002 0.000 0.268 70 T C 1.976 176.734 174.700 0.098 0.000 1.037 70 T CA 1.406 63.587 62.100 0.135 0.000 1.144 70 T CB -0.216 68.710 68.868 0.097 0.000 0.864 70 T HN 0.453 nan 8.240 nan 0.000 0.444 71 A N 1.210 124.075 122.820 0.074 0.000 1.873 71 A HA 0.014 4.333 4.320 -0.002 0.000 0.215 71 A C 2.255 179.807 177.584 -0.054 0.000 1.186 71 A CA 1.326 53.380 52.037 0.029 0.000 0.616 71 A CB -0.824 18.202 19.000 0.042 0.000 0.823 71 A HN 0.407 nan 8.150 nan 0.000 0.442 72 L N 0.217 121.383 121.223 -0.094 0.000 2.017 72 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 72 L C 2.416 179.069 176.870 -0.361 0.000 1.073 72 L CA 2.484 57.152 54.840 -0.287 0.000 0.745 72 L CB -1.195 40.706 42.059 -0.264 0.000 0.894 72 L HN 0.303 nan 8.230 nan 0.000 0.432 73 G N -0.872 107.816 108.800 -0.186 0.000 2.476 73 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.218 73 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.218 73 G C 1.608 176.399 174.900 -0.182 0.000 1.164 73 G CA 1.043 46.000 45.100 -0.239 0.000 0.768 73 G HN 0.684 nan 8.290 nan 0.000 0.560 74 A N 0.431 123.209 122.820 -0.070 0.000 1.972 74 A HA 0.059 4.378 4.320 -0.002 0.000 0.219 74 A C 2.410 179.943 177.584 -0.085 0.000 1.169 74 A CA 1.322 53.329 52.037 -0.049 0.000 0.635 74 A CB -0.297 18.700 19.000 -0.006 0.000 0.810 74 A HN 0.415 nan 8.150 nan 0.000 0.446 75 I N -0.575 119.918 120.570 -0.128 0.000 2.233 75 I HA -0.207 3.962 4.170 -0.002 0.000 0.243 75 I C 2.296 178.346 176.117 -0.111 0.000 1.093 75 I CA 0.927 62.173 61.300 -0.091 0.000 1.380 75 I CB -0.262 37.646 38.000 -0.154 0.000 1.067 75 I HN 0.273 nan 8.210 nan 0.000 0.413 76 L N 0.456 121.534 121.223 -0.241 0.000 2.083 76 L HA -0.199 4.141 4.340 -0.002 0.000 0.209 76 L C 2.325 179.031 176.870 -0.273 0.000 1.083 76 L CA 1.388 56.107 54.840 -0.202 0.000 0.752 76 L CB -0.517 41.298 42.059 -0.407 0.000 0.899 76 L HN 0.176 nan 8.230 nan 0.000 0.433 77 K N -0.238 120.021 120.400 -0.236 0.000 2.362 77 K HA -0.109 4.210 4.320 -0.002 0.000 0.200 77 K C 1.790 178.256 176.600 -0.224 0.000 1.046 77 K CA 0.603 56.778 56.287 -0.187 0.000 0.952 77 K CB 0.108 32.549 32.500 -0.099 0.000 0.753 77 K HN 0.114 nan 8.250 nan 0.000 0.466 78 K N 0.847 121.112 120.400 -0.225 0.000 2.366 78 K HA 0.000 4.319 4.320 -0.002 0.000 0.198 78 K C -0.002 176.382 176.600 -0.361 0.000 1.044 78 K CA 0.427 56.598 56.287 -0.193 0.000 0.973 78 K CB 0.113 32.575 32.500 -0.063 0.000 0.767 78 K HN 0.086 nan 8.250 nan 0.000 0.475 79 K N 0.053 119.960 120.400 -0.822 0.000 3.257 79 K HA -0.245 4.074 4.320 -0.002 0.000 0.270 79 K C 0.660 176.717 176.600 -0.905 0.000 0.984 79 K CA 0.256 55.481 56.287 -1.770 0.000 0.739 79 K CB -2.040 29.571 32.500 -1.483 0.000 1.351 79 K HN 0.487 nan 8.250 nan 0.000 0.463 80 G N -0.401 108.139 108.800 -0.434 0.000 2.217 80 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.246 80 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.246 80 G C -0.068 174.390 174.900 -0.737 0.000 0.990 80 G CA 0.457 45.346 45.100 -0.351 0.000 0.627 80 G HN 0.625 nan 8.290 nan 0.000 0.522 81 H N 1.088 119.936 119.070 -0.370 0.000 2.553 81 H HA 0.430 4.985 4.556 -0.001 0.000 0.222 81 H C 1.371 176.585 175.328 -0.190 0.000 1.779 81 H CA 0.328 56.220 56.048 -0.260 0.000 1.241 81 H CB -0.365 29.293 29.762 -0.173 0.000 1.647 81 H HN 0.757 nan 8.280 nan 0.000 0.523 82 H N -0.837 118.256 119.070 0.037 0.000 2.528 82 H HA 0.124 4.678 4.556 -0.002 0.000 0.282 82 H C 0.409 175.763 175.328 0.043 0.000 1.097 82 H CA -0.187 55.883 56.048 0.035 0.000 1.121 82 H CB 0.533 30.319 29.762 0.041 0.000 1.590 82 H HN 0.313 nan 8.280 nan 0.000 0.553 83 E N 2.515 122.835 120.200 0.199 0.000 2.065 83 E HA -0.211 4.138 4.350 -0.002 0.000 0.201 83 E C 2.476 179.148 176.600 0.119 0.000 1.016 83 E CA 1.735 58.234 56.400 0.165 0.000 0.818 83 E CB -0.453 29.299 29.700 0.088 0.000 0.749 83 E HN 0.565 nan 8.360 nan 0.000 0.453 84 A N 0.970 123.844 122.820 0.090 0.000 1.908 84 A HA -0.258 4.061 4.320 -0.002 0.000 0.218 84 A C 2.036 179.663 177.584 0.072 0.000 1.181 84 A CA 1.951 54.028 52.037 0.067 0.000 0.627 84 A CB -0.599 18.431 19.000 0.049 0.000 0.818 84 A HN 0.204 nan 8.150 nan 0.000 0.445 85 E N -0.532 119.720 120.200 0.088 0.000 2.106 85 E HA -0.106 4.243 4.350 -0.002 0.000 0.192 85 E C 1.759 178.405 176.600 0.077 0.000 0.984 85 E CA 0.796 57.243 56.400 0.078 0.000 0.806 85 E CB -0.303 29.445 29.700 0.079 0.000 0.750 85 E HN 0.449 nan 8.360 nan 0.000 0.458 86 L N 0.795 122.068 121.223 0.083 0.000 2.156 86 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 86 L C 1.759 178.662 176.870 0.054 0.000 1.095 86 L CA 1.541 56.413 54.840 0.053 0.000 0.770 86 L CB -0.178 41.893 42.059 0.019 0.000 0.914 86 L HN -0.013 nan 8.230 nan 0.000 0.439 87 K N -0.194 120.243 120.400 0.063 0.000 1.991 87 K HA -0.147 4.172 4.320 -0.002 0.000 0.212 87 K C -0.445 176.194 176.600 0.064 0.000 1.049 87 K CA 1.946 58.268 56.287 0.059 0.000 0.932 87 K CB -1.264 31.267 32.500 0.052 0.000 0.717 87 K HN 0.332 nan 8.250 nan 0.000 0.441 88 P HA -0.169 nan 4.420 nan 0.000 0.219 88 P C 1.499 178.862 177.300 0.104 0.000 1.150 88 P CA 0.982 64.124 63.100 0.070 0.000 0.814 88 P CB 0.040 31.778 31.700 0.064 0.000 0.787 89 L N 0.484 121.771 121.223 0.106 0.000 2.017 89 L HA -0.074 4.266 4.340 -0.002 0.000 0.208 89 L C 2.349 179.325 176.870 0.177 0.000 1.073 89 L CA 2.348 57.261 54.840 0.121 0.000 0.745 89 L CB -1.750 40.336 42.059 0.046 0.000 0.894 89 L HN -0.065 nan 8.230 nan 0.000 0.432 90 A N -0.564 122.341 122.820 0.143 0.000 1.933 90 A HA -0.274 4.045 4.320 -0.002 0.000 0.218 90 A C 2.266 179.976 177.584 0.209 0.000 1.175 90 A CA 1.734 53.916 52.037 0.241 0.000 0.628 90 A CB -0.553 18.543 19.000 0.159 0.000 0.814 90 A HN 0.681 nan 8.150 nan 0.000 0.444 91 Q N 0.323 120.186 119.800 0.105 0.000 2.046 91 Q HA -0.163 4.176 4.340 -0.002 0.000 0.200 91 Q C 2.274 178.241 176.000 -0.055 0.000 0.975 91 Q CA 2.299 58.107 55.803 0.009 0.000 0.836 91 Q CB -0.215 28.522 28.738 -0.001 0.000 0.896 91 Q HN 0.752 nan 8.270 nan 0.000 0.428 92 S N -0.705 114.998 115.700 0.005 0.000 2.383 92 S HA -0.162 4.307 4.470 -0.002 0.000 0.227 92 S C 1.539 175.947 174.600 -0.320 0.000 1.026 92 S CA 1.205 59.283 58.200 -0.203 0.000 0.981 92 S CB -0.535 62.606 63.200 -0.097 0.000 0.818 92 S HN 0.512 nan 8.310 nan 0.000 0.472 93 H N 1.842 120.885 119.070 -0.046 0.000 2.428 93 H HA 0.399 4.953 4.556 -0.002 0.000 0.296 93 H C 2.421 177.599 175.328 -0.250 0.000 1.062 93 H CA 1.114 57.198 56.048 0.060 0.000 1.350 93 H CB -0.574 29.359 29.762 0.285 0.000 1.403 93 H HN 0.587 nan 8.280 nan 0.000 0.533 94 A N -0.744 121.831 122.820 -0.407 0.000 1.903 94 A HA -0.085 4.234 4.320 -0.002 0.000 0.213 94 A C 2.358 179.372 177.584 -0.949 0.000 1.185 94 A CA 1.836 53.168 52.037 -1.175 0.000 0.628 94 A CB -0.513 17.896 19.000 -0.984 0.000 0.830 94 A HN 0.448 nan 8.150 nan 0.000 0.446 95 T N -2.581 111.648 114.554 -0.540 0.000 3.015 95 T HA 0.093 4.442 4.350 -0.002 0.000 0.250 95 T C 1.769 176.257 174.700 -0.354 0.000 1.057 95 T CA 1.419 63.279 62.100 -0.400 0.000 1.066 95 T CB -0.017 68.695 68.868 -0.260 0.000 0.959 95 T HN 0.306 nan 8.240 nan 0.000 0.488 96 K N 0.255 120.392 120.400 -0.438 0.000 2.161 96 K HA 0.152 4.471 4.320 -0.002 0.000 0.205 96 K C 2.028 178.398 176.600 -0.385 0.000 1.035 96 K CA 1.162 57.187 56.287 -0.438 0.000 0.970 96 K CB -0.471 31.676 32.500 -0.590 0.000 0.866 96 K HN 0.317 nan 8.250 nan 0.000 0.461 97 H N 0.879 119.769 119.070 -0.300 0.000 2.448 97 H HA 0.190 4.745 4.556 -0.002 0.000 0.292 97 H C -0.123 175.043 175.328 -0.270 0.000 1.035 97 H CA 0.822 56.681 56.048 -0.315 0.000 1.349 97 H CB 0.006 29.495 29.762 -0.455 0.000 1.425 97 H HN 0.023 nan 8.280 nan 0.000 0.539 98 K N 0.611 120.855 120.400 -0.261 0.000 3.939 98 K HA -0.110 4.209 4.320 -0.002 0.000 0.281 98 K C -1.191 175.373 176.600 -0.061 0.000 0.981 98 K CA 0.168 56.264 56.287 -0.317 0.000 0.833 98 K CB -1.510 30.879 32.500 -0.185 0.000 1.501 98 K HN 0.186 nan 8.250 nan 0.000 0.445 99 I N 2.342 122.926 120.570 0.022 0.000 2.306 99 I HA 0.235 4.404 4.170 -0.002 0.000 0.288 99 I C -1.705 174.611 176.117 0.331 0.000 1.036 99 I CA -2.994 58.418 61.300 0.187 0.000 1.221 99 I CB 0.306 38.509 38.000 0.339 0.000 1.385 99 I HN 0.112 nan 8.210 nan 0.000 0.472 100 P HA 0.154 nan 4.420 nan 0.000 0.272 100 P C 1.207 178.525 177.300 0.030 0.000 1.223 100 P CA -0.390 62.694 63.100 -0.028 0.000 0.784 100 P CB 1.528 33.010 31.700 -0.363 0.000 0.923 101 I N 1.507 122.091 120.570 0.025 0.000 2.248 101 I HA -0.251 3.918 4.170 -0.002 0.000 0.248 101 I C 2.269 178.313 176.117 -0.122 0.000 1.107 101 I CA 1.890 63.149 61.300 -0.069 0.000 1.373 101 I CB -1.431 36.494 38.000 -0.124 0.000 1.055 101 I HN 0.464 nan 8.210 nan 0.000 0.418 102 K N 0.905 121.190 120.400 -0.192 0.000 2.113 102 K HA -0.235 4.084 4.320 -0.002 0.000 0.208 102 K C 2.049 178.363 176.600 -0.477 0.000 1.047 102 K CA 1.711 57.788 56.287 -0.350 0.000 0.928 102 K CB -0.452 31.846 32.500 -0.338 0.000 0.716 102 K HN 0.193 nan 8.250 nan 0.000 0.446 103 Y N 0.555 120.639 120.300 -0.360 0.000 2.373 103 Y HA 0.033 4.582 4.550 -0.002 0.000 0.293 103 Y C 1.856 177.740 175.900 -0.027 0.000 1.129 103 Y CA 0.530 58.526 58.100 -0.174 0.000 1.226 103 Y CB -0.367 38.157 38.460 0.105 0.000 1.000 103 Y HN 0.002 nan 8.280 nan 0.000 0.549 104 L N -0.579 120.724 121.223 0.133 0.000 2.156 104 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 104 L C 2.111 179.034 176.870 0.090 0.000 1.095 104 L CA 1.184 56.108 54.840 0.139 0.000 0.770 104 L CB -0.473 41.631 42.059 0.075 0.000 0.914 104 L HN 0.152 nan 8.230 nan 0.000 0.439 105 E N -0.069 120.110 120.200 -0.034 0.000 2.110 105 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 105 E C 2.159 178.822 176.600 0.105 0.000 0.988 105 E CA 1.082 57.479 56.400 -0.006 0.000 0.804 105 E CB -0.060 29.578 29.700 -0.104 0.000 0.745 105 E HN 0.318 nan 8.360 nan 0.000 0.458 106 F N 0.762 120.711 119.950 -0.003 0.000 2.102 106 F HA -0.142 4.384 4.527 -0.002 0.000 0.298 106 F C 2.300 178.116 175.800 0.027 0.000 1.105 106 F CA 0.578 58.514 58.000 -0.107 0.000 1.239 106 F CB -0.803 37.964 39.000 -0.388 0.000 0.991 106 F HN 0.024 nan 8.300 nan 0.000 0.474 107 I N -0.920 119.801 120.570 0.253 0.000 2.493 107 I HA -0.265 3.904 4.170 -0.002 0.000 0.254 107 I C 2.258 178.476 176.117 0.168 0.000 1.160 107 I CA 0.889 62.301 61.300 0.186 0.000 1.445 107 I CB -0.205 37.907 38.000 0.187 0.000 1.086 107 I HN 0.009 nan 8.210 nan 0.000 0.433 108 S N 0.530 116.336 115.700 0.176 0.000 2.348 108 S HA -0.279 4.190 4.470 -0.002 0.000 0.221 108 S C 1.866 176.570 174.600 0.173 0.000 1.033 108 S CA 1.809 60.107 58.200 0.163 0.000 1.010 108 S CB -0.386 62.907 63.200 0.155 0.000 0.891 108 S HN 0.594 nan 8.310 nan 0.000 0.442 109 E N 1.409 121.722 120.200 0.187 0.000 2.130 109 E HA -0.208 4.141 4.350 -0.002 0.000 0.196 109 E C 2.008 178.723 176.600 0.192 0.000 0.998 109 E CA 1.242 57.759 56.400 0.195 0.000 0.806 109 E CB -0.260 29.571 29.700 0.219 0.000 0.738 109 E HN 0.478 nan 8.360 nan 0.000 0.459 110 A N 0.856 123.775 122.820 0.166 0.000 1.929 110 A HA -0.066 4.253 4.320 -0.002 0.000 0.216 110 A C 2.163 179.836 177.584 0.149 0.000 1.176 110 A CA 0.980 53.093 52.037 0.126 0.000 0.628 110 A CB -0.443 18.591 19.000 0.056 0.000 0.816 110 A HN 0.318 nan 8.150 nan 0.000 0.444 111 I N -0.253 120.403 120.570 0.143 0.000 2.179 111 I HA -0.260 3.909 4.170 -0.002 0.000 0.242 111 I C 2.270 178.461 176.117 0.123 0.000 1.088 111 I CA 1.344 62.726 61.300 0.135 0.000 1.357 111 I CB -0.224 37.868 38.000 0.153 0.000 1.051 111 I HN 0.293 nan 8.210 nan 0.000 0.409 112 I N -0.216 120.464 120.570 0.183 0.000 2.286 112 I HA -0.350 3.819 4.170 -0.002 0.000 0.248 112 I C 2.584 178.830 176.117 0.215 0.000 1.115 112 I CA 1.513 62.961 61.300 0.247 0.000 1.392 112 I CB -0.468 37.722 38.000 0.317 0.000 1.065 112 I HN 0.325 nan 8.210 nan 0.000 0.418 113 H N 0.299 119.439 119.070 0.118 0.000 2.321 113 H HA -0.137 4.418 4.556 -0.002 0.000 0.300 113 H C 2.156 177.535 175.328 0.085 0.000 1.087 113 H CA 1.994 58.105 56.048 0.105 0.000 1.319 113 H CB 0.038 29.839 29.762 0.064 0.000 1.379 113 H HN 0.035 nan 8.280 nan 0.000 0.501 114 V N 0.671 120.658 119.914 0.121 0.000 2.307 114 V HA -0.225 3.894 4.120 -0.002 0.000 0.245 114 V C 2.623 178.670 176.094 -0.077 0.000 1.045 114 V CA 1.706 64.022 62.300 0.026 0.000 1.024 114 V CB -0.583 31.283 31.823 0.072 0.000 0.651 114 V HN 0.420 nan 8.190 nan 0.000 0.449 115 L N -0.277 120.855 121.223 -0.151 0.000 2.042 115 L HA -0.271 4.068 4.340 -0.002 0.000 0.210 115 L C 2.593 179.269 176.870 -0.323 0.000 1.076 115 L CA 2.370 57.004 54.840 -0.345 0.000 0.749 115 L CB -0.973 40.486 42.059 -1.000 0.000 0.893 115 L HN 0.484 nan 8.230 nan 0.000 0.432 116 H N 0.014 118.908 119.070 -0.293 0.000 2.352 116 H HA -0.156 4.400 4.556 -0.001 0.000 0.299 116 H C 2.341 177.627 175.328 -0.071 0.000 1.097 116 H CA 2.069 58.153 56.048 0.059 0.000 1.311 116 H CB 0.104 29.979 29.762 0.187 0.000 1.377 116 H HN 0.201 nan 8.280 nan 0.000 0.504 117 S N -0.030 115.566 115.700 -0.173 0.000 2.371 117 S HA -0.042 4.427 4.470 -0.002 0.000 0.224 117 S C 2.015 176.463 174.600 -0.253 0.000 1.029 117 S CA 1.237 59.301 58.200 -0.226 0.000 0.978 117 S CB -0.017 63.072 63.200 -0.186 0.000 0.833 117 S HN 0.472 nan 8.310 nan 0.000 0.466 118 R N 0.214 120.530 120.500 -0.307 0.000 2.210 118 R HA 0.136 4.475 4.340 -0.002 0.000 0.203 118 R C 0.125 175.996 176.300 -0.715 0.000 1.010 118 R CA 0.687 56.479 56.100 -0.512 0.000 1.008 118 R CB 0.110 30.018 30.300 -0.653 0.000 0.923 118 R HN 0.415 nan 8.270 nan 0.000 0.469 119 H N 0.076 119.092 119.070 -0.090 0.000 2.386 119 H HA 0.182 4.737 4.556 -0.002 0.000 0.232 119 H C -1.957 173.376 175.328 0.010 0.000 1.416 119 H CA -1.894 54.131 56.048 -0.038 0.000 1.285 119 H CB 1.032 30.771 29.762 -0.038 0.000 1.625 119 H HN 0.042 nan 8.280 nan 0.000 0.521 120 P HA -0.128 nan 4.420 nan 0.000 0.216 120 P C 1.777 179.120 177.300 0.072 0.000 1.150 120 P CA 1.243 64.331 63.100 -0.020 0.000 0.837 120 P CB 0.088 31.720 31.700 -0.115 0.000 0.786 121 G N -0.110 108.740 108.800 0.084 0.000 2.422 121 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.218 121 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.218 121 G C 1.383 176.373 174.900 0.149 0.000 1.140 121 G CA 0.441 45.600 45.100 0.097 0.000 0.775 121 G HN 0.257 nan 8.290 nan 0.000 0.545 122 N N -0.760 118.065 118.700 0.209 0.000 2.204 122 N HA 0.169 4.908 4.740 -0.002 0.000 0.219 122 N C -0.845 174.880 175.510 0.359 0.000 1.151 122 N CA -0.251 52.959 53.050 0.267 0.000 0.867 122 N CB 0.751 39.364 38.487 0.210 0.000 1.043 122 N HN 0.226 nan 8.380 nan 0.000 0.516 123 F N 0.879 120.895 119.950 0.110 0.000 2.566 123 F HA 0.446 4.972 4.527 -0.002 0.000 0.347 123 F C 0.836 176.701 175.800 0.108 0.000 1.515 123 F CA -0.909 57.161 58.000 0.117 0.000 1.103 123 F CB 0.151 39.236 39.000 0.141 0.000 1.385 123 F HN -0.165 nan 8.300 nan 0.000 0.560 124 G N 0.388 109.214 108.800 0.044 0.000 2.588 124 G HA2 0.381 4.340 3.960 -0.002 0.000 0.278 124 G HA3 0.381 4.340 3.960 -0.002 0.000 0.278 124 G C 1.060 175.885 174.900 -0.125 0.000 1.307 124 G CA -0.016 45.081 45.100 -0.005 0.000 1.016 124 G HN 0.499 nan 8.290 nan 0.000 0.503 125 A N -0.542 122.231 122.820 -0.079 0.000 1.883 125 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 125 A C 2.031 179.530 177.584 -0.141 0.000 1.186 125 A CA 2.314 54.286 52.037 -0.108 0.000 0.624 125 A CB -0.573 18.393 19.000 -0.057 0.000 0.822 125 A HN 0.552 nan 8.150 nan 0.000 0.444 126 D N 0.051 120.390 120.400 -0.103 0.000 2.104 126 D HA -0.088 4.551 4.640 -0.002 0.000 0.194 126 D C 2.243 178.462 176.300 -0.135 0.000 0.994 126 D CA 1.709 55.651 54.000 -0.096 0.000 0.830 126 D CB -0.533 40.231 40.800 -0.060 0.000 0.959 126 D HN 0.435 nan 8.370 nan 0.000 0.452 127 A N 0.685 123.412 122.820 -0.155 0.000 1.969 127 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 127 A C 2.129 179.474 177.584 -0.398 0.000 1.169 127 A CA 1.710 53.647 52.037 -0.166 0.000 0.635 127 A CB -0.625 18.348 19.000 -0.044 0.000 0.810 127 A HN 0.272 nan 8.150 nan 0.000 0.445 128 Q N -0.549 118.823 119.800 -0.713 0.000 2.172 128 Q HA -0.039 4.300 4.340 -0.002 0.000 0.200 128 Q C 1.975 177.806 176.000 -0.283 0.000 0.964 128 Q CA 1.329 56.634 55.803 -0.830 0.000 0.855 128 Q CB -0.481 27.773 28.738 -0.807 0.000 0.918 128 Q HN 0.540 nan 8.270 nan 0.000 0.444 129 G N 0.532 109.205 108.800 -0.211 0.000 2.421 129 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.216 129 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.216 129 G C 1.467 176.300 174.900 -0.111 0.000 1.171 129 G CA 0.843 45.870 45.100 -0.123 0.000 0.775 129 G HN 0.488 nan 8.290 nan 0.000 0.543 130 A N 0.208 122.954 122.820 -0.123 0.000 1.933 130 A HA -0.003 4.316 4.320 -0.002 0.000 0.218 130 A C 2.320 179.839 177.584 -0.108 0.000 1.175 130 A CA 2.270 54.225 52.037 -0.135 0.000 0.628 130 A CB -0.346 18.584 19.000 -0.117 0.000 0.814 130 A HN 0.431 nan 8.150 nan 0.000 0.444 131 M N 0.434 120.028 119.600 -0.011 0.000 2.132 131 M HA -0.087 4.392 4.480 -0.002 0.000 0.263 131 M C 1.696 178.031 176.300 0.059 0.000 1.065 131 M CA 2.223 57.579 55.300 0.093 0.000 1.122 131 M CB -0.707 32.097 32.600 0.340 0.000 1.365 131 M HN 0.485 nan 8.290 nan 0.000 0.411 132 N N 0.110 118.836 118.700 0.043 0.000 2.069 132 N HA -0.237 4.502 4.740 -0.002 0.000 0.191 132 N C 1.740 177.247 175.510 -0.004 0.000 1.031 132 N CA 2.024 55.096 53.050 0.036 0.000 0.852 132 N CB -0.213 38.284 38.487 0.018 0.000 1.018 132 N HN 0.473 nan 8.380 nan 0.000 0.423 133 K N -0.424 119.941 120.400 -0.059 0.000 2.032 133 K HA -0.084 4.235 4.320 -0.002 0.000 0.209 133 K C 1.918 178.454 176.600 -0.107 0.000 1.048 133 K CA 1.333 57.562 56.287 -0.096 0.000 0.927 133 K CB -0.330 32.073 32.500 -0.162 0.000 0.712 133 K HN 0.306 nan 8.250 nan 0.000 0.441 134 A N 0.877 123.605 122.820 -0.154 0.000 1.940 134 A HA -0.147 4.173 4.320 -0.002 0.000 0.219 134 A C 2.057 179.675 177.584 0.055 0.000 1.176 134 A CA 1.367 53.332 52.037 -0.120 0.000 0.631 134 A CB -0.536 18.397 19.000 -0.111 0.000 0.814 134 A HN 0.297 nan 8.150 nan 0.000 0.446 135 L N -0.927 120.330 121.223 0.057 0.000 2.131 135 L HA -0.116 4.223 4.340 -0.002 0.000 0.206 135 L C 2.553 179.517 176.870 0.156 0.000 1.087 135 L CA 1.105 56.027 54.840 0.137 0.000 0.767 135 L CB -0.576 41.552 42.059 0.115 0.000 0.917 135 L HN 0.456 nan 8.230 nan 0.000 0.441 136 E N 0.203 120.448 120.200 0.075 0.000 2.110 136 E HA -0.260 4.089 4.350 -0.002 0.000 0.193 136 E C 2.106 178.727 176.600 0.035 0.000 0.988 136 E CA 1.111 57.534 56.400 0.038 0.000 0.804 136 E CB -0.172 29.532 29.700 0.008 0.000 0.745 136 E HN 0.261 nan 8.360 nan 0.000 0.458 137 L N 0.941 122.203 121.223 0.065 0.000 1.970 137 L HA -0.197 4.142 4.340 -0.002 0.000 0.212 137 L C 2.242 179.184 176.870 0.120 0.000 1.071 137 L CA 1.651 56.553 54.840 0.104 0.000 0.751 137 L CB -0.772 41.381 42.059 0.156 0.000 0.889 137 L HN 0.059 nan 8.230 nan 0.000 0.432 138 F N 0.722 120.672 119.950 0.000 0.000 2.063 138 F HA -0.303 4.224 4.527 -0.000 0.000 0.298 138 F C 2.599 178.319 175.800 -0.134 0.000 1.109 138 F CA 2.181 60.107 58.000 -0.124 0.000 1.212 138 F CB -0.467 38.464 39.000 -0.115 0.000 0.973 138 F HN 0.074 nan 8.300 nan 0.000 0.480 139 R N 0.169 120.488 120.500 -0.302 0.000 2.096 139 R HA -0.186 4.153 4.340 -0.002 0.000 0.235 139 R C 2.393 178.485 176.300 -0.346 0.000 1.127 139 R CA 1.683 57.532 56.100 -0.418 0.000 0.968 139 R CB -0.483 29.719 30.300 -0.162 0.000 0.861 139 R HN 0.353 nan 8.270 nan 0.000 0.440 140 K N 0.898 121.182 120.400 -0.193 0.000 2.026 140 K HA -0.169 4.150 4.320 -0.002 0.000 0.208 140 K C 1.322 177.831 176.600 -0.152 0.000 1.048 140 K CA 2.007 58.212 56.287 -0.136 0.000 0.929 140 K CB 0.025 32.489 32.500 -0.059 0.000 0.713 140 K HN -0.021 nan 8.250 nan 0.000 0.439 141 D N 0.856 121.173 120.400 -0.138 0.000 2.117 141 D HA -0.139 4.500 4.640 -0.002 0.000 0.197 141 D C 1.926 178.097 176.300 -0.215 0.000 0.987 141 D CA 0.874 54.813 54.000 -0.101 0.000 0.829 141 D CB -0.065 40.764 40.800 0.050 0.000 0.961 141 D HN 0.231 nan 8.370 nan 0.000 0.460 142 I N 0.902 121.212 120.570 -0.434 0.000 2.286 142 I HA -0.232 3.937 4.170 -0.002 0.000 0.248 142 I C 2.255 178.070 176.117 -0.503 0.000 1.115 142 I CA 0.791 61.773 61.300 -0.531 0.000 1.392 142 I CB -0.419 37.054 38.000 -0.877 0.000 1.065 142 I HN -0.078 nan 8.210 nan 0.000 0.418 143 A N 0.725 123.281 122.820 -0.440 0.000 1.933 143 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 143 A C 2.537 180.059 177.584 -0.103 0.000 1.175 143 A CA 1.778 53.635 52.037 -0.301 0.000 0.628 143 A CB -0.631 18.239 19.000 -0.216 0.000 0.814 143 A HN 0.448 nan 8.150 nan 0.000 0.444 144 A N -0.354 122.411 122.820 -0.093 0.000 1.933 144 A HA -0.112 4.207 4.320 -0.002 0.000 0.218 144 A C 2.023 179.618 177.584 0.017 0.000 1.175 144 A CA 2.021 54.042 52.037 -0.028 0.000 0.628 144 A CB -0.292 18.691 19.000 -0.028 0.000 0.814 144 A HN 0.367 nan 8.150 nan 0.000 0.444 145 K N -0.756 119.651 120.400 0.010 0.000 2.062 145 K HA -0.021 4.298 4.320 -0.002 0.000 0.205 145 K C 1.713 178.431 176.600 0.197 0.000 1.051 145 K CA 1.053 57.387 56.287 0.078 0.000 0.941 145 K CB -0.909 31.629 32.500 0.064 0.000 0.719 145 K HN 0.501 nan 8.250 nan 0.000 0.440 146 Y N 1.789 122.100 120.300 0.018 0.000 2.069 146 Y HA -0.248 4.301 4.550 -0.003 0.000 0.278 146 Y C 2.296 178.234 175.900 0.064 0.000 1.175 146 Y CA 1.148 59.300 58.100 0.087 0.000 1.134 146 Y CB -0.765 37.767 38.460 0.120 0.000 0.965 146 Y HN 0.115 nan 8.280 nan 0.000 0.498 147 K N 0.434 120.952 120.400 0.197 0.000 2.074 147 K HA -0.237 4.082 4.320 -0.002 0.000 0.209 147 K C 1.867 178.505 176.600 0.065 0.000 1.048 147 K CA 1.999 58.340 56.287 0.090 0.000 0.926 147 K CB -0.156 32.373 32.500 0.048 0.000 0.713 147 K HN 0.429 nan 8.250 nan 0.000 0.444 148 E N 0.279 120.518 120.200 0.066 0.000 2.150 148 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 148 E C 1.878 178.503 176.600 0.041 0.000 0.985 148 E CA 0.914 57.340 56.400 0.045 0.000 0.814 148 E CB 0.019 29.744 29.700 0.041 0.000 0.752 148 E HN 0.316 nan 8.360 nan 0.000 0.466 149 L N -0.748 120.509 121.223 0.056 0.000 2.478 149 L HA 0.100 4.439 4.340 -0.002 0.000 0.223 149 L C 1.408 178.289 176.870 0.019 0.000 1.140 149 L CA 0.531 55.390 54.840 0.030 0.000 0.842 149 L CB 0.089 42.163 42.059 0.025 0.000 0.953 149 L HN 0.305 nan 8.230 nan 0.000 0.452 150 G N -1.154 107.670 108.800 0.040 0.000 2.134 150 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.209 150 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.209 150 G C -0.247 174.695 174.900 0.070 0.000 0.993 150 G CA -0.381 44.740 45.100 0.034 0.000 0.669 150 G HN 0.208 nan 8.290 nan 0.000 0.519 151 Y N 1.137 121.377 120.300 -0.100 0.000 2.446 151 Y HA 0.612 5.163 4.550 0.002 0.000 0.338 151 Y C 1.065 176.919 175.900 -0.076 0.000 1.055 151 Y CA 0.144 58.149 58.100 -0.159 0.000 1.101 151 Y CB 0.959 39.195 38.460 -0.373 0.000 1.221 151 Y HN 0.577 nan 8.280 nan 0.000 0.460 152 Q N 1.911 121.376 119.800 -0.558 0.000 1.592 152 Q HA -0.301 4.038 4.340 -0.002 0.000 0.416 152 Q C 0.708 176.609 176.000 -0.165 0.000 0.923 152 Q CA 1.408 56.948 55.803 -0.440 0.000 0.689 152 Q CB -1.399 27.057 28.738 -0.471 0.000 4.407 152 Q HN 1.286 nan 8.270 nan 0.000 0.676 153 G N 0.000 108.737 108.800 -0.105 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 153 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925