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 3mpd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MERTFIMIKP DAIKRRLISR IIQRFEEKGL YLAASKCVIP KREVLETHYS DATA SEQUENCE HLSSMPFFSE MVEDMMSGMV LAMVWVGKDA VSIGRKLIGE TNPQAASVGT DATA SEQUENCE IRGDYGVSTG KNIIHGSDCV ENAEKEIKLW IGDDVQPVSF FDKEWIY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 1 M CB 0.000 32.371 32.600 -0.381 0.000 1.302 2 E N 1.646 121.850 120.200 0.007 0.000 2.442 2 E HA 0.150 4.501 4.350 0.001 0.000 0.262 2 E C -1.002 175.660 176.600 0.104 0.000 1.004 2 E CA 0.426 56.860 56.400 0.055 0.000 0.928 2 E CB 0.840 30.570 29.700 0.050 0.000 0.937 2 E HN 0.344 nan 8.360 nan 0.000 0.446 3 R N 1.938 122.511 120.500 0.122 0.000 2.778 3 R HA 0.430 4.771 4.340 0.001 0.000 0.277 3 R C -0.654 175.753 176.300 0.179 0.000 0.977 3 R CA -0.780 55.417 56.100 0.162 0.000 0.950 3 R CB 2.181 32.571 30.300 0.149 0.000 1.165 3 R HN 0.402 nan 8.270 nan 0.000 0.474 4 T N 1.155 115.843 114.554 0.223 0.000 2.900 4 T HA 0.436 4.787 4.350 0.001 0.000 0.295 4 T C -1.646 173.225 174.700 0.285 0.000 1.044 4 T CA -0.581 61.659 62.100 0.233 0.000 0.995 4 T CB 0.884 69.873 68.868 0.202 0.000 1.072 4 T HN 0.367 nan 8.240 nan 0.000 0.473 5 F N 6.319 126.352 119.950 0.137 0.000 2.391 5 F HA 0.642 5.169 4.527 0.001 0.000 0.359 5 F C -0.893 174.972 175.800 0.108 0.000 1.122 5 F CA -1.269 56.806 58.000 0.126 0.000 1.120 5 F CB 0.389 39.479 39.000 0.150 0.000 1.142 5 F HN 0.310 nan 8.300 nan 0.000 0.483 6 I N 8.118 128.359 120.570 -0.548 0.000 2.389 6 I HA 0.378 4.548 4.170 0.001 0.000 0.288 6 I C -0.600 175.060 176.117 -0.762 0.000 0.999 6 I CA -0.723 60.264 61.300 -0.521 0.000 1.129 6 I CB 1.427 39.143 38.000 -0.473 0.000 1.288 6 I HN 0.715 nan 8.210 nan 0.000 0.444 7 M N 7.386 126.633 119.600 -0.589 0.000 2.197 7 M HA 0.543 5.023 4.480 0.001 0.000 0.301 7 M C -1.295 174.863 176.300 -0.236 0.000 0.987 7 M CA -0.484 54.499 55.300 -0.528 0.000 0.921 7 M CB 1.837 34.031 32.600 -0.675 0.000 1.569 7 M HN 0.382 nan 8.290 nan 0.000 0.431 8 I N 5.506 125.969 120.570 -0.179 0.000 2.396 8 I HA 0.164 4.335 4.170 0.001 0.000 0.289 8 I C 0.196 176.271 176.117 -0.069 0.000 1.056 8 I CA -0.250 60.999 61.300 -0.086 0.000 1.365 8 I CB 0.635 38.598 38.000 -0.061 0.000 1.407 8 I HN 0.672 nan 8.210 nan 0.000 0.509 9 K N 7.559 127.943 120.400 -0.027 0.000 2.138 9 K HA 0.183 4.504 4.320 0.001 0.000 0.251 9 K C -1.616 174.983 176.600 -0.002 0.000 1.015 9 K CA -1.280 55.005 56.287 -0.005 0.000 0.917 9 K CB 0.371 32.893 32.500 0.035 0.000 1.021 9 K HN 0.251 nan 8.250 nan 0.000 0.485 10 P HA -0.159 nan 4.420 nan 0.000 0.218 10 P C 0.182 177.484 177.300 0.003 0.000 1.149 10 P CA 1.252 64.357 63.100 0.009 0.000 0.817 10 P CB 0.219 31.931 31.700 0.021 0.000 0.785 11 D N -0.575 119.829 120.400 0.005 0.000 2.178 11 D HA -0.075 4.565 4.640 0.001 0.000 0.202 11 D C 1.890 178.185 176.300 -0.009 0.000 0.974 11 D CA 1.246 55.246 54.000 0.000 0.000 0.841 11 D CB -0.257 40.545 40.800 0.004 0.000 0.953 11 D HN 0.115 nan 8.370 nan 0.000 0.478 12 A N 1.213 124.027 122.820 -0.010 0.000 1.968 12 A HA -0.098 4.223 4.320 0.001 0.000 0.217 12 A C 2.184 179.744 177.584 -0.039 0.000 1.169 12 A CA 0.524 52.545 52.037 -0.027 0.000 0.638 12 A CB -0.280 18.710 19.000 -0.017 0.000 0.812 12 A HN 0.079 nan 8.150 nan 0.000 0.446 13 I N 0.266 120.820 120.570 -0.027 0.000 2.179 13 I HA -0.225 3.946 4.170 0.001 0.000 0.242 13 I C 2.107 178.210 176.117 -0.024 0.000 1.088 13 I CA 1.633 62.918 61.300 -0.025 0.000 1.357 13 I CB -1.234 36.758 38.000 -0.014 0.000 1.051 13 I HN 0.370 nan 8.210 nan 0.000 0.409 14 K N 0.548 120.937 120.400 -0.018 0.000 2.211 14 K HA -0.086 4.235 4.320 0.001 0.000 0.203 14 K C 1.953 178.539 176.600 -0.023 0.000 1.050 14 K CA 0.827 57.105 56.287 -0.016 0.000 0.945 14 K CB -0.124 32.371 32.500 -0.008 0.000 0.732 14 K HN 0.295 nan 8.250 nan 0.000 0.451 15 R N 0.666 121.146 120.500 -0.033 0.000 2.313 15 R HA 0.135 4.475 4.340 0.001 0.000 0.199 15 R C -0.208 176.052 176.300 -0.067 0.000 0.958 15 R CA 0.018 56.091 56.100 -0.046 0.000 1.047 15 R CB 0.036 30.305 30.300 -0.052 0.000 0.955 15 R HN 0.116 nan 8.270 nan 0.000 0.481 16 R N 0.181 120.646 120.500 -0.059 0.000 3.332 16 R HA -0.171 4.170 4.340 0.001 0.000 0.263 16 R C -0.017 176.222 176.300 -0.101 0.000 1.053 16 R CA 0.282 56.344 56.100 -0.063 0.000 0.705 16 R CB -2.003 28.269 30.300 -0.047 0.000 1.166 16 R HN 0.285 nan 8.270 nan 0.000 0.427 17 L N -0.204 120.943 121.223 -0.127 0.000 2.628 17 L HA 0.152 4.493 4.340 0.001 0.000 0.229 17 L C 2.134 178.932 176.870 -0.121 0.000 1.137 17 L CA -0.091 54.628 54.840 -0.202 0.000 0.909 17 L CB 0.049 41.946 42.059 -0.272 0.000 1.137 17 L HN 0.297 nan 8.230 nan 0.000 0.470 18 I N -0.055 120.477 120.570 -0.063 0.000 2.127 18 I HA -0.340 3.830 4.170 0.001 0.000 0.241 18 I C 2.749 178.869 176.117 0.005 0.000 1.075 18 I CA 1.982 63.270 61.300 -0.019 0.000 1.334 18 I CB -0.306 37.691 38.000 -0.005 0.000 1.040 18 I HN 0.413 nan 8.210 nan 0.000 0.405 19 S N 0.868 116.567 115.700 -0.002 0.000 2.383 19 S HA -0.160 4.310 4.470 0.001 0.000 0.227 19 S C 2.120 176.739 174.600 0.032 0.000 1.026 19 S CA 0.783 58.999 58.200 0.026 0.000 0.981 19 S CB -0.465 62.746 63.200 0.018 0.000 0.818 19 S HN 0.358 nan 8.310 nan 0.000 0.472 20 R N 0.504 120.998 120.500 -0.010 0.000 2.092 20 R HA 0.195 4.535 4.340 0.001 0.000 0.231 20 R C 2.243 178.593 176.300 0.082 0.000 1.119 20 R CA 1.535 57.645 56.100 0.016 0.000 0.970 20 R CB -0.478 29.761 30.300 -0.101 0.000 0.864 20 R HN 0.468 nan 8.270 nan 0.000 0.440 21 I N 0.305 120.909 120.570 0.058 0.000 2.233 21 I HA -0.251 3.920 4.170 0.001 0.000 0.243 21 I C 2.139 178.359 176.117 0.171 0.000 1.093 21 I CA 1.247 62.626 61.300 0.131 0.000 1.380 21 I CB -0.107 37.947 38.000 0.090 0.000 1.067 21 I HN 0.106 nan 8.210 nan 0.000 0.413 22 I N 0.304 120.960 120.570 0.142 0.000 2.286 22 I HA -0.341 3.829 4.170 0.001 0.000 0.248 22 I C 2.656 178.864 176.117 0.152 0.000 1.115 22 I CA 1.294 62.710 61.300 0.195 0.000 1.392 22 I CB -0.397 37.749 38.000 0.243 0.000 1.065 22 I HN 0.384 nan 8.210 nan 0.000 0.418 23 Q N 1.003 120.871 119.800 0.112 0.000 2.096 23 Q HA -0.268 4.072 4.340 0.001 0.000 0.208 23 Q C 2.368 178.372 176.000 0.007 0.000 0.993 23 Q CA 1.743 57.590 55.803 0.072 0.000 0.862 23 Q CB 0.031 28.805 28.738 0.061 0.000 0.915 23 Q HN 0.367 nan 8.270 nan 0.000 0.416 24 R N -0.366 120.115 120.500 -0.031 0.000 2.083 24 R HA -0.151 4.190 4.340 0.001 0.000 0.237 24 R C 2.149 178.229 176.300 -0.367 0.000 1.137 24 R CA 1.481 57.461 56.100 -0.199 0.000 0.951 24 R CB -1.057 29.076 30.300 -0.280 0.000 0.851 24 R HN 0.361 nan 8.270 nan 0.000 0.434 25 F N 1.045 120.753 119.950 -0.402 0.000 2.163 25 F HA -0.062 4.465 4.527 0.001 0.000 0.297 25 F C 2.643 178.173 175.800 -0.450 0.000 1.094 25 F CA 1.212 58.800 58.000 -0.687 0.000 1.290 25 F CB -0.285 37.743 39.000 -1.620 0.000 1.017 25 F HN 0.145 nan 8.300 nan 0.000 0.483 26 E N 0.443 120.605 120.200 -0.063 0.000 2.107 26 E HA -0.184 4.167 4.350 0.001 0.000 0.191 26 E C 1.845 178.493 176.600 0.080 0.000 0.982 26 E CA 1.174 57.678 56.400 0.174 0.000 0.809 26 E CB -0.036 29.839 29.700 0.291 0.000 0.756 26 E HN 0.463 nan 8.360 nan 0.000 0.459 27 E N 0.025 120.230 120.200 0.009 0.000 2.285 27 E HA -0.145 4.205 4.350 0.001 0.000 0.194 27 E C 1.831 178.394 176.600 -0.062 0.000 0.997 27 E CA 0.521 56.915 56.400 -0.010 0.000 0.845 27 E CB 0.133 29.819 29.700 -0.023 0.000 0.782 27 E HN -0.036 nan 8.360 nan 0.000 0.491 28 K N -0.093 120.235 120.400 -0.119 0.000 2.217 28 K HA -0.076 4.245 4.320 0.001 0.000 0.202 28 K C 1.123 177.635 176.600 -0.146 0.000 1.051 28 K CA 1.308 57.502 56.287 -0.155 0.000 0.952 28 K CB 0.144 32.505 32.500 -0.232 0.000 0.736 28 K HN 0.196 nan 8.250 nan 0.000 0.453 29 G N -0.878 107.853 108.800 -0.116 0.000 2.192 29 G HA2 -0.175 3.786 3.960 0.001 0.000 0.193 29 G HA3 -0.175 3.786 3.960 0.001 0.000 0.193 29 G C -0.152 174.609 174.900 -0.232 0.000 0.999 29 G CA 0.038 45.027 45.100 -0.186 0.000 0.659 29 G HN 0.149 nan 8.290 nan 0.000 0.503 30 L N 0.270 121.468 121.223 -0.041 0.000 2.464 30 L HA 0.523 4.863 4.340 0.001 0.000 0.264 30 L C 0.379 177.350 176.870 0.168 0.000 1.199 30 L CA -0.768 54.153 54.840 0.135 0.000 0.818 30 L CB 0.326 42.608 42.059 0.372 0.000 1.102 30 L HN 0.102 nan 8.230 nan 0.000 0.473 31 Y N 1.368 121.963 120.300 0.491 0.000 2.331 31 Y HA 0.324 4.875 4.550 0.001 0.000 0.338 31 Y C 0.018 175.949 175.900 0.052 0.000 0.976 31 Y CA -0.796 57.488 58.100 0.307 0.000 1.137 31 Y CB 1.429 40.017 38.460 0.214 0.000 1.172 31 Y HN 0.288 nan 8.280 nan 0.000 0.478 32 L N 3.299 124.354 121.223 -0.281 0.000 2.462 32 L HA 0.365 4.706 4.340 0.001 0.000 0.272 32 L C 0.626 177.315 176.870 -0.303 0.000 1.166 32 L CA 0.736 55.056 54.840 -0.867 0.000 0.880 32 L CB 0.641 42.114 42.059 -0.978 0.000 1.142 32 L HN 0.855 nan 8.230 nan 0.000 0.473 33 A N 4.233 126.880 122.820 -0.289 0.000 2.138 33 A HA 0.828 5.148 4.320 0.001 0.000 0.203 33 A C 0.516 178.033 177.584 -0.113 0.000 1.286 33 A CA 0.577 52.542 52.037 -0.119 0.000 0.929 33 A CB 0.078 19.060 19.000 -0.031 0.000 0.975 33 A HN 0.932 nan 8.150 nan 0.000 0.480 34 A N -1.145 121.581 122.820 -0.157 0.000 2.594 34 A HA 0.729 5.049 4.320 0.001 0.000 0.295 34 A C -0.739 176.775 177.584 -0.116 0.000 1.071 34 A CA 0.043 52.028 52.037 -0.086 0.000 0.685 34 A CB 1.116 20.113 19.000 -0.005 0.000 1.285 34 A HN 0.726 nan 8.150 nan 0.000 0.405 35 S N 0.011 115.674 115.700 -0.060 0.000 2.566 35 S HA 0.698 5.168 4.470 0.001 0.000 0.273 35 S C -1.325 173.275 174.600 0.001 0.000 1.157 35 S CA -0.469 57.701 58.200 -0.050 0.000 0.938 35 S CB 1.159 64.318 63.200 -0.069 0.000 1.087 35 S HN 0.903 nan 8.310 nan 0.000 0.474 36 K N 3.106 123.521 120.400 0.025 0.000 2.550 36 K HA 0.544 4.864 4.320 0.001 0.000 0.252 36 K C -1.564 175.065 176.600 0.048 0.000 0.943 36 K CA -0.532 55.785 56.287 0.049 0.000 0.806 36 K CB 1.271 33.827 32.500 0.094 0.000 1.289 36 K HN 0.672 nan 8.250 nan 0.000 0.435 37 C N 4.041 123.365 119.300 0.040 0.000 2.394 37 C HA 0.562 5.023 4.460 0.001 0.000 0.362 37 C C -0.182 174.847 174.990 0.065 0.000 1.268 37 C CA -0.659 58.383 59.018 0.040 0.000 1.828 37 C CB -0.337 27.418 27.740 0.026 0.000 2.442 37 C HN 0.492 nan 8.230 nan 0.000 0.549 38 V N 4.386 124.351 119.914 0.086 0.000 2.686 38 V HA 0.625 4.746 4.120 0.001 0.000 0.306 38 V C -0.733 175.430 176.094 0.115 0.000 1.065 38 V CA -0.570 61.803 62.300 0.122 0.000 0.894 38 V CB 1.466 33.422 31.823 0.223 0.000 1.004 38 V HN 0.720 nan 8.190 nan 0.000 0.424 39 I N 7.008 127.632 120.570 0.090 0.000 2.291 39 I HA 0.386 4.557 4.170 0.001 0.000 0.292 39 I C -1.976 174.203 176.117 0.103 0.000 1.064 39 I CA -1.579 59.772 61.300 0.084 0.000 1.269 39 I CB 1.241 39.272 38.000 0.052 0.000 1.418 39 I HN 0.539 nan 8.210 nan 0.000 0.485 40 P HA 0.109 nan 4.420 nan 0.000 0.266 40 P C -0.129 177.204 177.300 0.056 0.000 1.195 40 P CA 0.007 63.207 63.100 0.168 0.000 0.768 40 P CB 0.369 32.244 31.700 0.292 0.000 0.838 41 K N 2.253 122.641 120.400 -0.020 0.000 2.098 41 K HA 0.217 4.537 4.320 0.001 0.000 0.261 41 K C 1.214 177.788 176.600 -0.044 0.000 0.987 41 K CA -0.350 55.914 56.287 -0.038 0.000 0.916 41 K CB 0.151 32.610 32.500 -0.068 0.000 1.039 41 K HN 0.544 nan 8.250 nan 0.000 0.455 42 R N 0.385 120.871 120.500 -0.023 0.000 2.083 42 R HA -0.187 4.154 4.340 0.001 0.000 0.237 42 R C 2.139 178.429 176.300 -0.016 0.000 1.137 42 R CA 2.477 58.570 56.100 -0.012 0.000 0.951 42 R CB -0.009 30.289 30.300 -0.004 0.000 0.851 42 R HN 0.934 nan 8.270 nan 0.000 0.434 43 E N 0.264 120.442 120.200 -0.036 0.000 2.110 43 E HA -0.131 4.219 4.350 0.001 0.000 0.193 43 E C 1.977 178.528 176.600 -0.082 0.000 0.988 43 E CA 1.425 57.803 56.400 -0.037 0.000 0.804 43 E CB -0.568 29.107 29.700 -0.043 0.000 0.745 43 E HN 0.287 nan 8.360 nan 0.000 0.458 44 V N 1.994 121.805 119.914 -0.172 0.000 2.295 44 V HA -0.253 3.867 4.120 0.001 0.000 0.246 44 V C 2.763 178.705 176.094 -0.253 0.000 1.049 44 V CA 1.738 63.834 62.300 -0.341 0.000 1.024 44 V CB -0.627 30.834 31.823 -0.603 0.000 0.648 44 V HN 0.171 nan 8.190 nan 0.000 0.447 45 L N -0.428 120.730 121.223 -0.108 0.000 2.083 45 L HA -0.180 4.161 4.340 0.001 0.000 0.209 45 L C 2.595 179.586 176.870 0.201 0.000 1.083 45 L CA 1.603 56.496 54.840 0.088 0.000 0.752 45 L CB -0.590 41.559 42.059 0.152 0.000 0.899 45 L HN 0.385 nan 8.230 nan 0.000 0.433 46 E N -0.694 119.603 120.200 0.162 0.000 2.153 46 E HA -0.171 4.180 4.350 0.001 0.000 0.194 46 E C 2.050 178.784 176.600 0.223 0.000 0.988 46 E CA 1.609 58.183 56.400 0.289 0.000 0.811 46 E CB -0.021 29.820 29.700 0.235 0.000 0.746 46 E HN 0.472 nan 8.360 nan 0.000 0.466 47 T N -0.420 114.194 114.554 0.100 0.000 2.732 47 T HA -0.160 4.191 4.350 0.001 0.000 0.261 47 T C 1.702 176.462 174.700 0.100 0.000 1.040 47 T CA 1.469 63.605 62.100 0.060 0.000 1.145 47 T CB -0.370 68.481 68.868 -0.029 0.000 0.866 47 T HN 0.302 nan 8.240 nan 0.000 0.427 48 H N 0.032 119.083 119.070 -0.031 0.000 2.352 48 H HA -0.087 4.469 4.556 0.001 0.000 0.299 48 H C 0.653 175.967 175.328 -0.023 0.000 1.097 48 H CA 1.565 57.573 56.048 -0.066 0.000 1.311 48 H CB -0.112 29.572 29.762 -0.130 0.000 1.377 48 H HN 0.354 nan 8.280 nan 0.000 0.504 49 Y N 0.294 120.784 120.300 0.316 0.000 2.708 49 Y HA 0.166 4.716 4.550 0.001 0.000 0.287 49 Y C 2.125 178.093 175.900 0.114 0.000 1.145 49 Y CA 0.166 58.394 58.100 0.212 0.000 1.249 49 Y CB -0.152 38.521 38.460 0.355 0.000 1.152 49 Y HN 0.325 nan 8.280 nan 0.000 0.532 50 S N -0.517 115.331 115.700 0.247 0.000 2.387 50 S HA -0.287 4.183 4.470 0.001 0.000 0.230 50 S C 1.814 176.424 174.600 0.017 0.000 1.035 50 S CA 1.907 60.171 58.200 0.107 0.000 1.014 50 S CB -0.779 62.481 63.200 0.100 0.000 0.836 50 S HN 0.705 nan 8.310 nan 0.000 0.466 51 H N 1.337 120.440 119.070 0.056 0.000 2.546 51 H HA 0.199 4.756 4.556 0.001 0.000 0.277 51 H C 1.437 176.769 175.328 0.007 0.000 1.004 51 H CA 0.792 56.856 56.048 0.027 0.000 1.231 51 H CB -0.478 29.320 29.762 0.061 0.000 1.382 51 H HN 0.463 nan 8.280 nan 0.000 0.580 52 L N 1.722 122.717 121.223 -0.381 0.000 2.700 52 L HA 0.099 4.440 4.340 0.001 0.000 0.234 52 L C 1.966 178.523 176.870 -0.522 0.000 1.156 52 L CA 0.362 55.026 54.840 -0.294 0.000 0.946 52 L CB 0.197 42.191 42.059 -0.108 0.000 1.216 52 L HN 0.199 nan 8.230 nan 0.000 0.493 53 S N -1.077 114.175 115.700 -0.747 0.000 2.474 53 S HA -0.126 4.344 4.470 0.001 0.000 0.235 53 S C 1.903 176.032 174.600 -0.785 0.000 0.997 53 S CA 0.929 58.300 58.200 -1.382 0.000 0.949 53 S CB -0.247 62.389 63.200 -0.940 0.000 0.766 53 S HN 0.510 nan 8.310 nan 0.000 0.517 54 S N 0.499 115.930 115.700 -0.448 0.000 2.575 54 S HA 0.358 4.828 4.470 0.001 0.000 0.215 54 S C 0.633 175.070 174.600 -0.271 0.000 0.966 54 S CA -0.505 57.526 58.200 -0.281 0.000 0.911 54 S CB -0.402 62.689 63.200 -0.182 0.000 0.780 54 S HN 0.276 nan 8.310 nan 0.000 0.514 55 M N 2.830 122.193 119.600 -0.395 0.000 2.235 55 M HA 0.291 4.771 4.480 0.001 0.000 0.351 55 M C -1.606 174.438 176.300 -0.427 0.000 1.178 55 M CA -2.389 52.595 55.300 -0.527 0.000 1.143 55 M CB 0.173 32.108 32.600 -1.108 0.000 1.530 55 M HN -0.035 nan 8.290 nan 0.000 0.461 56 P HA -0.132 nan 4.420 nan 0.000 0.220 56 P C 0.975 178.266 177.300 -0.015 0.000 1.148 56 P CA 1.492 64.537 63.100 -0.092 0.000 0.803 56 P CB -0.292 31.403 31.700 -0.007 0.000 0.782 57 F N -3.436 116.553 119.950 0.066 0.000 2.797 57 F HA 0.247 4.775 4.527 0.001 0.000 0.302 57 F C 1.841 177.677 175.800 0.060 0.000 1.130 57 F CA -0.918 57.109 58.000 0.045 0.000 1.387 57 F CB -1.592 37.417 39.000 0.015 0.000 1.107 57 F HN -0.273 nan 8.300 nan 0.000 0.577 58 F N 1.789 121.627 119.950 -0.188 0.000 2.091 58 F HA -0.203 4.325 4.527 0.000 0.000 0.299 58 F C 2.361 178.174 175.800 0.021 0.000 1.103 58 F CA 2.005 59.942 58.000 -0.104 0.000 1.228 58 F CB -0.793 38.093 39.000 -0.190 0.000 0.984 58 F HN 0.037 nan 8.300 nan 0.000 0.477 59 S N -0.445 115.227 115.700 -0.045 0.000 2.383 59 S HA -0.199 4.271 4.470 0.001 0.000 0.227 59 S C 1.820 176.361 174.600 -0.098 0.000 1.026 59 S CA 1.282 59.408 58.200 -0.125 0.000 0.981 59 S CB -0.363 62.838 63.200 0.002 0.000 0.818 59 S HN 0.426 nan 8.310 nan 0.000 0.472 60 E N 1.648 121.841 120.200 -0.011 0.000 2.072 60 E HA -0.065 4.285 4.350 0.001 0.000 0.191 60 E C 1.961 178.548 176.600 -0.021 0.000 0.985 60 E CA 1.023 57.426 56.400 0.006 0.000 0.801 60 E CB -0.317 29.416 29.700 0.055 0.000 0.750 60 E HN 0.495 nan 8.360 nan 0.000 0.452 61 M N -0.551 119.038 119.600 -0.017 0.000 2.086 61 M HA -0.175 4.305 4.480 0.001 0.000 0.261 61 M C 1.870 178.109 176.300 -0.101 0.000 1.067 61 M CA 1.519 56.779 55.300 -0.067 0.000 1.116 61 M CB -0.074 32.489 32.600 -0.062 0.000 1.348 61 M HN 0.102 nan 8.290 nan 0.000 0.407 62 V N 0.909 120.700 119.914 -0.205 0.000 2.287 62 V HA -0.257 3.863 4.120 0.001 0.000 0.248 62 V C 2.422 178.483 176.094 -0.054 0.000 1.053 62 V CA 1.912 64.123 62.300 -0.148 0.000 1.027 62 V CB -0.894 30.733 31.823 -0.326 0.000 0.646 62 V HN 0.487 nan 8.190 nan 0.000 0.447 63 E N 0.021 120.184 120.200 -0.061 0.000 2.077 63 E HA -0.256 4.094 4.350 0.001 0.000 0.193 63 E C 1.984 178.584 176.600 -0.001 0.000 0.989 63 E CA 1.807 58.194 56.400 -0.022 0.000 0.800 63 E CB -0.500 29.189 29.700 -0.018 0.000 0.746 63 E HN 0.785 nan 8.360 nan 0.000 0.452 64 D N -0.468 119.930 120.400 -0.003 0.000 2.117 64 D HA -0.136 4.505 4.640 0.001 0.000 0.197 64 D C 1.718 178.037 176.300 0.033 0.000 0.987 64 D CA 1.010 55.015 54.000 0.010 0.000 0.829 64 D CB 0.106 40.906 40.800 -0.001 0.000 0.961 64 D HN -0.023 nan 8.370 nan 0.000 0.460 65 M N -0.362 119.271 119.600 0.056 0.000 2.476 65 M HA 0.047 4.527 4.480 0.001 0.000 0.262 65 M C 1.466 177.826 176.300 0.099 0.000 1.079 65 M CA 0.837 56.201 55.300 0.107 0.000 1.104 65 M CB -0.378 32.348 32.600 0.210 0.000 1.409 65 M HN 0.288 nan 8.290 nan 0.000 0.467 66 M N -0.890 118.749 119.600 0.065 0.000 2.428 66 M HA 0.011 4.491 4.480 0.001 0.000 0.239 66 M C 1.591 177.915 176.300 0.039 0.000 1.121 66 M CA 0.225 55.558 55.300 0.055 0.000 1.019 66 M CB -0.064 32.557 32.600 0.035 0.000 1.485 66 M HN 0.219 nan 8.290 nan 0.000 0.484 67 S N -0.690 115.030 115.700 0.033 0.000 2.603 67 S HA 0.347 4.817 4.470 0.001 0.000 0.220 67 S C 0.760 175.373 174.600 0.022 0.000 0.967 67 S CA 0.185 58.398 58.200 0.023 0.000 0.920 67 S CB -0.069 63.141 63.200 0.017 0.000 0.773 67 S HN 0.462 nan 8.310 nan 0.000 0.529 68 G N 0.204 109.022 108.800 0.030 0.000 2.349 68 G HA2 0.400 4.360 3.960 0.001 0.000 0.294 68 G HA3 0.400 4.360 3.960 0.001 0.000 0.294 68 G C -1.206 173.714 174.900 0.034 0.000 1.380 68 G CA -1.013 44.103 45.100 0.026 0.000 0.811 68 G HN 0.248 nan 8.290 nan 0.000 0.519 69 M N 1.079 120.695 119.600 0.028 0.000 2.248 69 M HA 0.402 4.882 4.480 0.001 0.000 0.345 69 M C 0.524 176.837 176.300 0.022 0.000 1.243 69 M CA -0.245 55.073 55.300 0.031 0.000 1.090 69 M CB 0.655 33.268 32.600 0.022 0.000 1.683 69 M HN 0.744 nan 8.290 nan 0.000 0.450 70 V N 4.004 123.933 119.914 0.025 0.000 2.769 70 V HA 0.634 4.755 4.120 0.001 0.000 0.312 70 V C -1.083 174.995 176.094 -0.027 0.000 1.058 70 V CA -1.177 61.112 62.300 -0.018 0.000 0.952 70 V CB 1.806 33.590 31.823 -0.065 0.000 1.019 70 V HN 0.814 nan 8.190 nan 0.000 0.445 71 L N 3.957 125.141 121.223 -0.064 0.000 2.276 71 L HA 0.869 5.210 4.340 0.001 0.000 0.286 71 L C 0.267 177.056 176.870 -0.134 0.000 1.024 71 L CA -0.294 54.509 54.840 -0.062 0.000 0.826 71 L CB 0.432 42.466 42.059 -0.042 0.000 1.211 71 L HN 1.116 nan 8.230 nan 0.000 0.422 72 A N 6.537 129.297 122.820 -0.100 0.000 2.292 72 A HA 0.872 5.193 4.320 0.001 0.000 0.319 72 A C -0.532 176.993 177.584 -0.098 0.000 1.206 72 A CA -0.487 51.451 52.037 -0.166 0.000 0.835 72 A CB 0.677 19.750 19.000 0.123 0.000 1.164 72 A HN 0.771 nan 8.150 nan 0.000 0.505 73 M N 1.743 121.199 119.600 -0.239 0.000 2.531 73 M HA 0.448 4.929 4.480 0.001 0.000 0.286 73 M C -1.353 174.904 176.300 -0.071 0.000 1.232 73 M CA -0.645 54.568 55.300 -0.144 0.000 0.877 73 M CB 2.643 35.176 32.600 -0.112 0.000 1.726 73 M HN 0.330 nan 8.290 nan 0.000 0.463 74 V N 1.135 120.999 119.914 -0.083 0.000 2.448 74 V HA 0.480 4.600 4.120 0.001 0.000 0.295 74 V C -1.547 174.459 176.094 -0.146 0.000 1.025 74 V CA -0.426 61.892 62.300 0.030 0.000 0.859 74 V CB 1.471 33.345 31.823 0.085 0.000 0.988 74 V HN 0.769 nan 8.190 nan 0.000 0.431 75 W N 3.059 124.376 121.300 0.028 0.000 2.689 75 W HA 0.789 5.450 4.660 0.001 0.000 0.340 75 W C -0.615 175.992 176.519 0.147 0.000 1.060 75 W CA -0.605 56.789 57.345 0.082 0.000 1.218 75 W CB 1.973 31.457 29.460 0.041 0.000 1.410 75 W HN 0.305 nan 8.180 nan 0.000 0.528 76 V N 2.129 122.299 119.914 0.426 0.000 2.876 76 V HA 1.009 5.129 4.120 0.001 0.000 0.312 76 V C 0.101 176.406 176.094 0.352 0.000 1.085 76 V CA -0.723 61.782 62.300 0.342 0.000 0.945 76 V CB 1.425 33.455 31.823 0.346 0.000 1.017 76 V HN 0.810 nan 8.190 nan 0.000 0.428 77 G N 1.398 110.294 108.800 0.160 0.000 2.339 77 G HA2 0.563 4.523 3.960 0.001 0.000 0.302 77 G HA3 0.563 4.523 3.960 0.001 0.000 0.302 77 G C -0.791 174.086 174.900 -0.039 0.000 1.425 77 G CA -0.237 44.861 45.100 -0.003 0.000 0.899 77 G HN 0.932 nan 8.290 nan 0.000 0.619 78 K N 0.535 120.854 120.400 -0.135 0.000 2.484 78 K HA 0.462 4.783 4.320 0.001 0.000 0.280 78 K C 0.942 177.607 176.600 0.107 0.000 1.013 78 K CA 0.958 57.244 56.287 -0.002 0.000 1.029 78 K CB -0.337 32.190 32.500 0.045 0.000 0.902 78 K HN 1.295 nan 8.250 nan 0.000 0.481 79 D N 0.156 120.594 120.400 0.064 0.000 2.911 79 D HA -0.253 4.387 4.640 0.001 0.000 0.227 79 D C 1.232 177.580 176.300 0.080 0.000 1.164 79 D CA 1.098 55.136 54.000 0.064 0.000 0.782 79 D CB -1.500 39.332 40.800 0.054 0.000 1.094 79 D HN 0.914 nan 8.370 nan 0.000 0.425 80 A N -0.047 122.836 122.820 0.106 0.000 1.940 80 A HA -0.144 4.177 4.320 0.001 0.000 0.219 80 A C 2.440 180.101 177.584 0.128 0.000 1.176 80 A CA 1.796 53.919 52.037 0.143 0.000 0.631 80 A CB -0.247 18.869 19.000 0.192 0.000 0.814 80 A HN 0.283 nan 8.150 nan 0.000 0.446 81 V N 0.814 120.791 119.914 0.105 0.000 2.237 81 V HA -0.261 3.859 4.120 0.001 0.000 0.245 81 V C 3.044 179.174 176.094 0.061 0.000 1.046 81 V CA 2.494 64.849 62.300 0.091 0.000 1.007 81 V CB -1.076 30.794 31.823 0.079 0.000 0.638 81 V HN 0.822 nan 8.190 nan 0.000 0.445 82 S N -0.026 115.700 115.700 0.043 0.000 2.382 82 S HA -0.158 4.313 4.470 0.001 0.000 0.228 82 S C 1.966 176.566 174.600 0.000 0.000 1.027 82 S CA 1.695 59.906 58.200 0.019 0.000 0.991 82 S CB -0.711 62.498 63.200 0.014 0.000 0.823 82 S HN 0.514 nan 8.310 nan 0.000 0.469 83 I N 2.294 122.869 120.570 0.008 0.000 2.179 83 I HA -0.066 4.105 4.170 0.001 0.000 0.242 83 I C 2.965 179.038 176.117 -0.073 0.000 1.088 83 I CA 1.252 62.531 61.300 -0.035 0.000 1.357 83 I CB -1.047 36.943 38.000 -0.016 0.000 1.051 83 I HN 0.489 nan 8.210 nan 0.000 0.409 84 G N 0.514 109.324 108.800 0.018 0.000 2.440 84 G HA2 -0.243 3.717 3.960 0.001 0.000 0.218 84 G HA3 -0.243 3.717 3.960 0.001 0.000 0.218 84 G C 1.786 176.688 174.900 0.003 0.000 1.154 84 G CA 0.534 45.681 45.100 0.079 0.000 0.767 84 G HN 0.282 nan 8.290 nan 0.000 0.552 85 R N 0.107 120.608 120.500 0.003 0.000 2.091 85 R HA -0.050 4.291 4.340 0.001 0.000 0.238 85 R C 2.541 178.811 176.300 -0.049 0.000 1.136 85 R CA 1.604 57.694 56.100 -0.016 0.000 0.959 85 R CB -0.216 30.080 30.300 -0.008 0.000 0.856 85 R HN 0.363 nan 8.270 nan 0.000 0.437 86 K N 0.934 121.291 120.400 -0.072 0.000 2.062 86 K HA -0.065 4.256 4.320 0.001 0.000 0.205 86 K C 2.009 178.526 176.600 -0.138 0.000 1.051 86 K CA 0.876 57.108 56.287 -0.092 0.000 0.941 86 K CB 0.016 32.463 32.500 -0.088 0.000 0.719 86 K HN 0.081 nan 8.250 nan 0.000 0.440 87 L N 0.794 121.888 121.223 -0.216 0.000 2.079 87 L HA -0.212 4.129 4.340 0.001 0.000 0.210 87 L C 2.340 179.079 176.870 -0.217 0.000 1.081 87 L CA 1.233 55.886 54.840 -0.312 0.000 0.752 87 L CB -0.357 41.316 42.059 -0.644 0.000 0.896 87 L HN 0.243 nan 8.230 nan 0.000 0.433 88 I N -1.076 119.413 120.570 -0.134 0.000 2.333 88 I HA 0.004 4.175 4.170 0.001 0.000 0.246 88 I C 1.291 177.381 176.117 -0.046 0.000 1.106 88 I CA 0.741 62.013 61.300 -0.046 0.000 1.411 88 I CB -0.396 37.612 38.000 0.014 0.000 1.082 88 I HN 0.407 nan 8.210 nan 0.000 0.420 89 G N 0.876 109.645 108.800 -0.053 0.000 2.712 89 G HA2 -0.199 3.762 3.960 0.001 0.000 0.683 89 G HA3 -0.199 3.762 3.960 0.001 0.000 0.683 89 G C -0.462 174.424 174.900 -0.022 0.000 1.320 89 G CA -0.831 44.242 45.100 -0.045 0.000 0.847 89 G HN 0.221 nan 8.290 nan 0.000 0.553 90 E N -0.426 119.762 120.200 -0.019 0.000 2.436 90 E HA 0.383 4.734 4.350 0.001 0.000 0.262 90 E C 1.902 178.505 176.600 0.004 0.000 1.063 90 E CA 0.822 57.219 56.400 -0.006 0.000 0.944 90 E CB 0.398 30.093 29.700 -0.007 0.000 0.950 90 E HN 0.561 nan 8.360 nan 0.000 0.444 91 T N 1.555 116.119 114.554 0.017 0.000 2.665 91 T HA -0.217 4.133 4.350 0.001 0.000 0.268 91 T C 0.801 175.506 174.700 0.009 0.000 1.035 91 T CA 1.456 63.572 62.100 0.026 0.000 1.151 91 T CB -0.225 68.668 68.868 0.040 0.000 0.862 91 T HN 0.357 nan 8.240 nan 0.000 0.438 92 N N 2.015 120.715 118.700 0.000 0.000 2.401 92 N HA 0.115 4.855 4.740 0.001 0.000 0.255 92 N C -2.208 173.296 175.510 -0.010 0.000 1.110 92 N CA -2.263 50.781 53.050 -0.010 0.000 0.949 92 N CB 1.528 40.008 38.487 -0.011 0.000 1.110 92 N HN -0.023 nan 8.380 nan 0.000 0.490 93 P HA -0.142 nan 4.420 nan 0.000 0.218 93 P C 0.701 177.990 177.300 -0.018 0.000 1.146 93 P CA 1.337 64.430 63.100 -0.012 0.000 0.813 93 P CB 0.296 31.994 31.700 -0.003 0.000 0.778 94 Q N -1.215 118.575 119.800 -0.016 0.000 2.297 94 Q HA 0.023 4.363 4.340 0.001 0.000 0.204 94 Q C 1.937 177.926 176.000 -0.019 0.000 0.962 94 Q CA 1.168 56.961 55.803 -0.017 0.000 0.879 94 Q CB -0.341 28.389 28.738 -0.014 0.000 0.947 94 Q HN 0.228 nan 8.270 nan 0.000 0.462 95 A N 0.784 123.594 122.820 -0.017 0.000 2.132 95 A HA 0.330 4.651 4.320 0.001 0.000 0.213 95 A C 1.070 178.640 177.584 -0.023 0.000 1.154 95 A CA 0.272 52.299 52.037 -0.017 0.000 0.753 95 A CB 0.077 19.070 19.000 -0.011 0.000 0.826 95 A HN 0.261 nan 8.150 nan 0.000 0.469 96 A N 0.514 123.317 122.820 -0.028 0.000 2.425 96 A HA 0.515 4.836 4.320 0.001 0.000 0.249 96 A C 0.621 178.175 177.584 -0.050 0.000 1.084 96 A CA -0.160 51.854 52.037 -0.038 0.000 0.781 96 A CB -0.013 18.963 19.000 -0.041 0.000 1.019 96 A HN 0.343 nan 8.150 nan 0.000 0.490 97 S N 0.518 116.185 115.700 -0.056 0.000 2.568 97 S HA 0.264 4.734 4.470 0.001 0.000 0.282 97 S C 0.432 174.983 174.600 -0.081 0.000 1.338 97 S CA -0.665 57.498 58.200 -0.063 0.000 1.045 97 S CB 0.593 63.755 63.200 -0.063 0.000 0.873 97 S HN 0.592 nan 8.310 nan 0.000 0.516 98 V N 2.545 122.411 119.914 -0.079 0.000 2.694 98 V HA 0.400 4.521 4.120 0.001 0.000 0.306 98 V C 1.578 177.605 176.094 -0.112 0.000 1.054 98 V CA 1.130 63.372 62.300 -0.097 0.000 1.161 98 V CB -0.223 31.552 31.823 -0.079 0.000 0.916 98 V HN 1.272 nan 8.190 nan 0.000 0.490 99 G N 3.206 111.917 108.800 -0.148 0.000 2.232 99 G HA2 -0.225 3.736 3.960 0.001 0.000 0.226 99 G HA3 -0.225 3.736 3.960 0.001 0.000 0.226 99 G C 0.365 175.159 174.900 -0.176 0.000 0.996 99 G CA 0.197 45.204 45.100 -0.154 0.000 0.626 99 G HN 1.198 nan 8.290 nan 0.000 0.509 100 T N -0.741 113.712 114.554 -0.169 0.000 2.849 100 T HA 0.686 5.036 4.350 0.001 0.000 0.284 100 T C 1.781 176.357 174.700 -0.205 0.000 1.004 100 T CA -0.073 61.929 62.100 -0.164 0.000 1.021 100 T CB 1.515 70.312 68.868 -0.118 0.000 1.013 100 T HN 0.241 nan 8.240 nan 0.000 0.527 101 I N 0.651 121.138 120.570 -0.138 0.000 2.151 101 I HA -0.210 3.961 4.170 0.001 0.000 0.243 101 I C 3.080 179.173 176.117 -0.040 0.000 1.080 101 I CA 1.554 62.824 61.300 -0.050 0.000 1.339 101 I CB -0.336 37.715 38.000 0.086 0.000 1.039 101 I HN 0.686 nan 8.210 nan 0.000 0.409 102 R N 0.382 120.866 120.500 -0.028 0.000 2.090 102 R HA -0.059 4.282 4.340 0.001 0.000 0.228 102 R C 2.426 178.693 176.300 -0.055 0.000 1.110 102 R CA 1.277 57.372 56.100 -0.009 0.000 0.973 102 R CB -0.642 29.657 30.300 -0.001 0.000 0.869 102 R HN 0.450 nan 8.270 nan 0.000 0.440 103 G N 1.012 109.751 108.800 -0.101 0.000 2.408 103 G HA2 -0.224 3.737 3.960 0.001 0.000 0.217 103 G HA3 -0.224 3.737 3.960 0.001 0.000 0.217 103 G C 0.819 175.623 174.900 -0.160 0.000 1.150 103 G CA 0.810 45.843 45.100 -0.111 0.000 0.776 103 G HN 0.196 nan 8.290 nan 0.000 0.542 104 D N -0.834 119.382 120.400 -0.306 0.000 2.213 104 D HA 0.041 4.681 4.640 0.001 0.000 0.205 104 D C 1.455 177.540 176.300 -0.358 0.000 0.961 104 D CA 0.746 54.466 54.000 -0.468 0.000 0.853 104 D CB 0.059 40.311 40.800 -0.914 0.000 0.967 104 D HN 0.445 nan 8.370 nan 0.000 0.496 105 Y N -0.240 120.051 120.300 -0.016 0.000 2.430 105 Y HA 0.389 4.939 4.550 0.001 0.000 0.254 105 Y C 1.416 177.310 175.900 -0.010 0.000 1.088 105 Y CA -0.569 57.524 58.100 -0.011 0.000 1.267 105 Y CB 0.158 38.613 38.460 -0.008 0.000 1.204 105 Y HN -0.224 nan 8.280 nan 0.000 0.515 106 G N -0.273 108.590 108.800 0.105 0.000 2.389 106 G HA2 0.497 4.457 3.960 0.001 0.000 0.328 106 G HA3 0.497 4.457 3.960 0.001 0.000 0.328 106 G C 0.155 175.074 174.900 0.032 0.000 1.133 106 G CA -0.200 44.940 45.100 0.067 0.000 0.891 106 G HN -0.031 nan 8.290 nan 0.000 0.485 107 V N 0.851 120.779 119.914 0.023 0.000 2.996 107 V HA 0.157 4.277 4.120 0.001 0.000 0.235 107 V C 1.415 177.507 176.094 -0.002 0.000 1.205 107 V CA 1.220 63.525 62.300 0.008 0.000 1.225 107 V CB 0.260 32.089 31.823 0.009 0.000 0.995 107 V HN 0.812 nan 8.190 nan 0.000 0.484 108 S N -0.819 114.878 115.700 -0.006 0.000 2.593 108 S HA 0.291 4.761 4.470 0.001 0.000 0.297 108 S C 0.825 175.407 174.600 -0.030 0.000 1.112 108 S CA 0.163 58.351 58.200 -0.021 0.000 1.043 108 S CB 1.624 64.809 63.200 -0.025 0.000 1.054 108 S HN 0.212 nan 8.310 nan 0.000 0.516 109 T N 1.980 116.503 114.554 -0.051 0.000 2.821 109 T HA 0.024 4.374 4.350 0.001 0.000 0.267 109 T C 2.022 176.667 174.700 -0.090 0.000 1.046 109 T CA 1.628 63.688 62.100 -0.067 0.000 1.139 109 T CB -0.958 67.855 68.868 -0.093 0.000 0.871 109 T HN 0.865 nan 8.240 nan 0.000 0.454 110 G N 1.646 110.376 108.800 -0.117 0.000 2.418 110 G HA2 -0.148 3.812 3.960 0.001 0.000 0.217 110 G HA3 -0.148 3.812 3.960 0.001 0.000 0.217 110 G C 0.900 175.765 174.900 -0.058 0.000 1.158 110 G CA 0.349 45.373 45.100 -0.126 0.000 0.771 110 G HN 0.418 nan 8.290 nan 0.000 0.545 111 K N 1.518 121.899 120.400 -0.033 0.000 3.016 111 K HA 0.126 4.447 4.320 0.001 0.000 0.226 111 K C -0.016 176.591 176.600 0.012 0.000 1.245 111 K CA -0.340 55.944 56.287 -0.005 0.000 1.174 111 K CB 0.315 32.813 32.500 -0.004 0.000 1.572 111 K HN 0.290 nan 8.250 nan 0.000 0.462 112 N N 1.992 120.703 118.700 0.019 0.000 2.389 112 N HA -0.005 4.735 4.740 0.001 0.000 0.237 112 N C 0.635 176.178 175.510 0.057 0.000 1.148 112 N CA -0.234 52.837 53.050 0.034 0.000 0.854 112 N CB -0.229 38.275 38.487 0.028 0.000 1.115 112 N HN 0.223 nan 8.380 nan 0.000 0.492 113 I N -2.108 118.495 120.570 0.054 0.000 4.351 113 I HA -0.310 3.861 4.170 0.001 0.000 0.070 113 I C 0.291 176.439 176.117 0.052 0.000 0.576 113 I CA 0.903 62.239 61.300 0.059 0.000 1.120 113 I CB -1.474 36.585 38.000 0.099 0.000 0.998 113 I HN 0.462 nan 8.210 nan 0.000 0.169 114 I N -0.743 119.869 120.570 0.069 0.000 2.908 114 I HA 0.449 4.619 4.170 0.001 0.000 0.300 114 I C -0.855 175.330 176.117 0.114 0.000 1.385 114 I CA -0.616 60.721 61.300 0.062 0.000 1.004 114 I CB 2.391 40.427 38.000 0.059 0.000 1.309 114 I HN 0.299 nan 8.210 nan 0.000 0.449 115 H N 4.319 123.385 119.070 -0.007 0.000 2.495 115 H HA 0.819 5.376 4.556 0.001 0.000 0.348 115 H C -0.857 174.471 175.328 -0.001 0.000 1.113 115 H CA -0.220 55.859 56.048 0.053 0.000 1.195 115 H CB 2.042 31.866 29.762 0.103 0.000 1.521 115 H HN 0.699 nan 8.280 nan 0.000 0.509 116 G N 2.214 110.650 108.800 -0.606 0.000 2.571 116 G HA2 0.391 4.351 3.960 0.001 0.000 0.304 116 G HA3 0.391 4.351 3.960 0.001 0.000 0.304 116 G C -1.046 173.568 174.900 -0.476 0.000 1.314 116 G CA -0.886 43.975 45.100 -0.398 0.000 0.975 116 G HN 0.700 nan 8.290 nan 0.000 0.485 117 S N 0.303 115.944 115.700 -0.098 0.000 2.563 117 S HA 0.109 4.579 4.470 0.001 0.000 0.284 117 S C 1.028 175.643 174.600 0.025 0.000 1.331 117 S CA 0.323 58.568 58.200 0.074 0.000 1.047 117 S CB 1.228 64.548 63.200 0.200 0.000 0.859 117 S HN 0.814 nan 8.310 nan 0.000 0.514 118 D N -0.590 119.839 120.400 0.049 0.000 2.346 118 D HA 0.065 4.706 4.640 0.001 0.000 0.206 118 D C 0.732 177.055 176.300 0.038 0.000 1.001 118 D CA 0.005 54.025 54.000 0.033 0.000 0.871 118 D CB -0.460 40.360 40.800 0.034 0.000 0.943 118 D HN 0.585 nan 8.370 nan 0.000 0.518 119 C N -2.999 116.332 119.300 0.052 0.000 3.306 119 C HA 0.528 4.988 4.460 0.001 0.000 0.335 119 C C 1.632 176.660 174.990 0.064 0.000 1.382 119 C CA -0.750 58.297 59.018 0.048 0.000 1.254 119 C CB 0.821 28.581 27.740 0.033 0.000 1.555 119 C HN -0.047 nan 8.230 nan 0.000 0.463 120 V N 1.109 121.058 119.914 0.058 0.000 2.343 120 V HA -0.186 3.934 4.120 0.001 0.000 0.247 120 V C 2.659 178.789 176.094 0.060 0.000 1.051 120 V CA 2.709 65.047 62.300 0.064 0.000 1.036 120 V CB -0.881 30.973 31.823 0.051 0.000 0.654 120 V HN 1.046 nan 8.190 nan 0.000 0.451 121 E N 0.326 120.553 120.200 0.045 0.000 2.049 121 E HA -0.294 4.056 4.350 0.001 0.000 0.198 121 E C 2.077 178.705 176.600 0.046 0.000 1.007 121 E CA 1.841 58.263 56.400 0.037 0.000 0.809 121 E CB -0.114 29.600 29.700 0.023 0.000 0.749 121 E HN 0.582 nan 8.360 nan 0.000 0.450 122 N N 0.148 118.881 118.700 0.054 0.000 2.244 122 N HA -0.112 4.629 4.740 0.001 0.000 0.183 122 N C 1.588 177.169 175.510 0.119 0.000 1.016 122 N CA 1.116 54.209 53.050 0.071 0.000 0.866 122 N CB -0.430 38.097 38.487 0.067 0.000 0.980 122 N HN 0.239 nan 8.380 nan 0.000 0.430 123 A N 1.737 124.639 122.820 0.137 0.000 1.883 123 A HA -0.162 4.159 4.320 0.001 0.000 0.217 123 A C 2.076 179.740 177.584 0.132 0.000 1.186 123 A CA 1.345 53.490 52.037 0.180 0.000 0.624 123 A CB -0.346 18.756 19.000 0.170 0.000 0.822 123 A HN 0.142 nan 8.150 nan 0.000 0.444 124 E N -0.225 120.029 120.200 0.090 0.000 2.051 124 E HA -0.200 4.151 4.350 0.001 0.000 0.192 124 E C 2.005 178.628 176.600 0.037 0.000 0.991 124 E CA 1.499 57.936 56.400 0.062 0.000 0.799 124 E CB -0.381 29.348 29.700 0.048 0.000 0.748 124 E HN 0.761 nan 8.360 nan 0.000 0.449 125 K N 1.095 121.516 120.400 0.036 0.000 2.057 125 K HA -0.185 4.135 4.320 0.001 0.000 0.207 125 K C 1.967 178.570 176.600 0.006 0.000 1.049 125 K CA 1.567 57.864 56.287 0.017 0.000 0.931 125 K CB 0.033 32.544 32.500 0.019 0.000 0.714 125 K HN 0.035 nan 8.250 nan 0.000 0.440 126 E N 0.438 120.653 120.200 0.025 0.000 2.072 126 E HA -0.161 4.189 4.350 0.001 0.000 0.191 126 E C 2.065 178.506 176.600 -0.266 0.000 0.985 126 E CA 1.424 57.797 56.400 -0.044 0.000 0.801 126 E CB -0.075 29.640 29.700 0.025 0.000 0.750 126 E HN 0.333 nan 8.360 nan 0.000 0.452 127 I N 1.227 121.708 120.570 -0.149 0.000 2.179 127 I HA -0.318 3.853 4.170 0.001 0.000 0.242 127 I C 2.204 178.295 176.117 -0.045 0.000 1.088 127 I CA 1.339 62.593 61.300 -0.077 0.000 1.357 127 I CB -0.208 37.833 38.000 0.068 0.000 1.051 127 I HN 0.016 nan 8.210 nan 0.000 0.409 128 K N 0.217 120.599 120.400 -0.030 0.000 2.103 128 K HA -0.217 4.103 4.320 0.001 0.000 0.207 128 K C 2.051 178.610 176.600 -0.069 0.000 1.048 128 K CA 1.318 57.585 56.287 -0.033 0.000 0.930 128 K CB -0.275 32.211 32.500 -0.024 0.000 0.716 128 K HN 0.159 nan 8.250 nan 0.000 0.444 129 L N -0.663 120.495 121.223 -0.109 0.000 2.044 129 L HA -0.081 4.260 4.340 0.001 0.000 0.205 129 L C 1.584 178.272 176.870 -0.303 0.000 1.075 129 L CA 1.691 56.396 54.840 -0.225 0.000 0.747 129 L CB -0.215 41.675 42.059 -0.281 0.000 0.903 129 L HN 0.212 nan 8.230 nan 0.000 0.435 130 W N -1.636 119.504 121.300 -0.265 0.000 2.630 130 W HA 0.101 4.761 4.660 0.001 0.000 0.271 130 W C 2.071 178.538 176.519 -0.086 0.000 1.244 130 W CA 0.035 57.252 57.345 -0.214 0.000 1.353 130 W CB 0.272 29.482 29.460 -0.417 0.000 1.080 130 W HN -0.021 nan 8.180 nan 0.000 0.594 131 I N -1.689 118.961 120.570 0.132 0.000 3.393 131 I HA 0.452 4.622 4.170 0.001 0.000 0.250 131 I C 1.232 177.383 176.117 0.056 0.000 1.122 131 I CA 1.579 62.954 61.300 0.124 0.000 1.484 131 I CB -0.953 37.135 38.000 0.146 0.000 1.468 131 I HN -0.057 nan 8.210 nan 0.000 0.461 132 G N -0.132 108.685 108.800 0.029 0.000 2.369 132 G HA2 0.189 4.149 3.960 0.001 0.000 0.293 132 G HA3 0.189 4.149 3.960 0.001 0.000 0.293 132 G C -0.154 174.749 174.900 0.007 0.000 1.301 132 G CA 0.190 45.295 45.100 0.008 0.000 0.913 132 G HN 0.157 nan 8.290 nan 0.000 0.540 133 D N -1.109 119.291 120.400 -0.000 0.000 2.277 133 D HA 0.205 4.846 4.640 0.001 0.000 0.208 133 D C 0.725 177.027 176.300 0.004 0.000 0.962 133 D CA 1.485 55.485 54.000 -0.000 0.000 0.865 133 D CB 0.118 40.915 40.800 -0.006 0.000 0.939 133 D HN 0.388 nan 8.370 nan 0.000 0.510 134 D N 0.317 120.720 120.400 0.004 0.000 2.607 134 D HA 0.291 4.932 4.640 0.001 0.000 0.318 134 D C -0.853 175.449 176.300 0.003 0.000 1.212 134 D CA -0.047 53.954 54.000 0.001 0.000 0.861 134 D CB 1.344 42.142 40.800 -0.004 0.000 1.064 134 D HN 0.116 nan 8.370 nan 0.000 0.500 135 V N 2.614 122.534 119.914 0.009 0.000 2.488 135 V HA 0.043 4.163 4.120 0.001 0.000 0.277 135 V C 0.746 176.834 176.094 -0.009 0.000 1.046 135 V CA -0.429 61.874 62.300 0.006 0.000 0.986 135 V CB 1.329 33.166 31.823 0.023 0.000 0.989 135 V HN 0.250 nan 8.190 nan 0.000 0.475 136 Q N 5.725 125.511 119.800 -0.024 0.000 2.373 136 Q HA 0.264 4.604 4.340 0.001 0.000 0.255 136 Q C -2.033 173.929 176.000 -0.063 0.000 0.980 136 Q CA -1.681 54.097 55.803 -0.042 0.000 0.882 136 Q CB 0.185 28.895 28.738 -0.047 0.000 1.249 136 Q HN 0.514 nan 8.270 nan 0.000 0.438 137 P HA -0.053 nan 4.420 nan 0.000 0.263 137 P C -0.366 176.804 177.300 -0.216 0.000 1.175 137 P CA 0.187 63.200 63.100 -0.146 0.000 0.761 137 P CB 0.450 32.059 31.700 -0.152 0.000 0.794 138 V N 2.515 122.234 119.914 -0.324 0.000 2.612 138 V HA 0.272 4.393 4.120 0.001 0.000 0.301 138 V C 0.352 176.023 176.094 -0.705 0.000 1.046 138 V CA -0.521 61.559 62.300 -0.367 0.000 0.946 138 V CB 1.813 33.516 31.823 -0.200 0.000 1.003 138 V HN 0.721 nan 8.190 nan 0.000 0.459 139 S N 5.561 120.986 115.700 -0.457 0.000 2.481 139 S HA 0.358 4.829 4.470 0.001 0.000 0.276 139 S C -0.428 173.821 174.600 -0.585 0.000 1.247 139 S CA -0.409 57.509 58.200 -0.470 0.000 1.053 139 S CB -0.193 62.913 63.200 -0.157 0.000 0.925 139 S HN 0.476 nan 8.310 nan 0.000 0.491 140 F N 7.479 127.095 119.950 -0.557 0.000 2.661 140 F HA 0.231 4.758 4.527 0.001 0.000 0.356 140 F C 0.932 176.395 175.800 -0.561 0.000 1.244 140 F CA -1.534 55.837 58.000 -1.047 0.000 1.290 140 F CB -1.284 37.262 39.000 -0.757 0.000 1.677 140 F HN 0.702 nan 8.300 nan 0.000 0.649 141 F N -0.349 119.568 119.950 -0.056 0.000 2.216 141 F HA -0.112 4.415 4.527 0.001 0.000 0.300 141 F C 1.180 176.931 175.800 -0.082 0.000 1.085 141 F CA 0.831 58.821 58.000 -0.016 0.000 1.326 141 F CB -0.661 38.360 39.000 0.036 0.000 1.027 141 F HN 0.245 nan 8.300 nan 0.000 0.497 142 D N -0.327 120.033 120.400 -0.067 0.000 2.623 142 D HA 0.047 4.688 4.640 0.001 0.000 0.252 142 D C 1.471 177.706 176.300 -0.108 0.000 1.294 142 D CA -0.352 53.505 54.000 -0.238 0.000 0.824 142 D CB -0.350 40.495 40.800 0.075 0.000 1.070 142 D HN 0.333 nan 8.370 nan 0.000 0.487 143 K N 1.099 121.516 120.400 0.028 0.000 2.074 143 K HA -0.252 4.069 4.320 0.001 0.000 0.209 143 K C 1.083 177.774 176.600 0.152 0.000 1.048 143 K CA 1.521 57.934 56.287 0.211 0.000 0.926 143 K CB 0.158 32.704 32.500 0.078 0.000 0.713 143 K HN 0.017 nan 8.250 nan 0.000 0.444 144 E N -0.817 119.362 120.200 -0.034 0.000 2.338 144 E HA -0.155 4.196 4.350 0.001 0.000 0.197 144 E C 1.251 177.973 176.600 0.203 0.000 1.007 144 E CA 0.991 57.413 56.400 0.036 0.000 0.849 144 E CB -0.018 29.675 29.700 -0.012 0.000 0.774 144 E HN 0.468 nan 8.360 nan 0.000 0.506 145 W N -0.787 120.571 121.300 0.096 0.000 3.197 145 W HA 0.308 4.968 4.660 0.001 0.000 0.274 145 W C 1.348 177.860 176.519 -0.011 0.000 1.297 145 W CA -0.004 57.370 57.345 0.049 0.000 1.662 145 W CB -0.152 29.346 29.460 0.064 0.000 1.106 145 W HN 0.110 nan 8.180 nan 0.000 0.663 146 I N -2.958 117.696 120.570 0.140 0.000 3.873 146 I HA 0.042 4.212 4.170 0.001 0.000 0.284 146 I C 0.371 176.316 176.117 -0.287 0.000 1.186 146 I CA 0.183 61.391 61.300 -0.152 0.000 1.362 146 I CB 0.172 37.945 38.000 -0.378 0.000 1.432 146 I HN -0.400 nan 8.210 nan 0.000 0.454 147 Y N 0.000 120.319 120.300 0.031 0.000 2.660 147 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 147 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 147 Y CB 0.000 38.437 38.460 -0.038 0.000 1.050 147 Y HN 0.000 nan 8.280 nan 0.000 0.758