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 1mx4_1_B DATA FIRST_RESID 4 DATA SEQUENCE PWGNELASAA ARGDLEQLTS LLQNNVNVNA QNGFGRTALQ VMKLGNPEIA DATA SEQUENCE RRLLLRGANP DLKDRTGFAV IHDAARAGQL DTLQTLLEFQ ADVNIEDNEG DATA SEQUENCE NLPLHLAAKE GHLRVVEFLV KHTASNVGHR NHKGDTACDL ARLYGRNEVV DATA SEQUENCE SLMQANGAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.086 177.300 -0.356 0.000 1.155 4 P CA 0.000 62.862 63.100 -0.396 0.000 0.800 4 P CB 0.000 31.254 31.700 -0.743 0.000 0.726 5 W N 1.760 123.056 121.300 -0.005 0.000 2.335 5 W HA 0.147 4.807 4.660 0.000 0.000 0.311 5 W C 2.381 178.897 176.519 -0.004 0.000 1.213 5 W CA 1.563 58.905 57.345 -0.005 0.000 1.274 5 W CB -1.456 28.001 29.460 -0.006 0.000 1.148 5 W HN 0.217 nan 8.180 nan 0.000 0.498 6 G N 1.069 109.991 108.800 0.203 0.000 2.586 6 G HA2 -0.357 3.603 3.960 0.000 0.000 0.218 6 G HA3 -0.357 3.603 3.960 0.000 0.000 0.218 6 G C 1.476 176.417 174.900 0.067 0.000 1.216 6 G CA 1.666 46.835 45.100 0.115 0.000 0.786 6 G HN 0.184 nan 8.290 nan 0.000 0.583 7 N N 0.807 119.523 118.700 0.026 0.000 2.149 7 N HA -0.076 4.665 4.740 0.000 0.000 0.188 7 N C 2.149 177.666 175.510 0.011 0.000 1.019 7 N CA 1.086 54.142 53.050 0.010 0.000 0.857 7 N CB -0.318 38.155 38.487 -0.022 0.000 0.997 7 N HN 0.460 nan 8.380 nan 0.000 0.426 8 E N 0.585 120.787 120.200 0.003 0.000 2.058 8 E HA -0.177 4.174 4.350 0.000 0.000 0.194 8 E C 2.015 178.643 176.600 0.047 0.000 0.997 8 E CA 0.760 57.168 56.400 0.013 0.000 0.801 8 E CB -0.271 29.437 29.700 0.012 0.000 0.746 8 E HN 0.211 nan 8.360 nan 0.000 0.450 9 L N 0.725 121.994 121.223 0.076 0.000 2.044 9 L HA -0.037 4.304 4.340 0.000 0.000 0.205 9 L C 2.267 179.162 176.870 0.042 0.000 1.075 9 L CA 1.845 56.724 54.840 0.065 0.000 0.747 9 L CB -0.520 41.586 42.059 0.078 0.000 0.903 9 L HN 0.011 nan 8.230 nan 0.000 0.435 10 A N -0.707 122.140 122.820 0.045 0.000 1.877 10 A HA -0.229 4.092 4.320 0.000 0.000 0.216 10 A C 2.483 180.086 177.584 0.032 0.000 1.186 10 A CA 2.201 54.262 52.037 0.039 0.000 0.620 10 A CB -1.207 17.823 19.000 0.049 0.000 0.822 10 A HN 0.645 nan 8.150 nan 0.000 0.443 11 S N 0.212 115.930 115.700 0.030 0.000 2.382 11 S HA 0.035 4.505 4.470 0.000 0.000 0.228 11 S C 2.100 176.709 174.600 0.015 0.000 1.027 11 S CA 1.359 59.572 58.200 0.022 0.000 0.991 11 S CB -0.717 62.493 63.200 0.016 0.000 0.823 11 S HN 0.908 nan 8.310 nan 0.000 0.469 12 A N 2.395 125.225 122.820 0.016 0.000 1.877 12 A HA 0.253 4.573 4.320 0.000 0.000 0.216 12 A C 2.590 180.178 177.584 0.007 0.000 1.186 12 A CA 1.926 53.971 52.037 0.012 0.000 0.620 12 A CB -1.583 17.428 19.000 0.018 0.000 0.822 12 A HN 0.880 nan 8.150 nan 0.000 0.443 13 A N -0.126 122.698 122.820 0.008 0.000 1.877 13 A HA 0.135 4.455 4.320 0.000 0.000 0.216 13 A C 2.539 180.122 177.584 -0.001 0.000 1.186 13 A CA 2.282 54.320 52.037 0.001 0.000 0.620 13 A CB -1.152 17.848 19.000 0.001 0.000 0.822 13 A HN 1.146 nan 8.150 nan 0.000 0.443 14 A N 0.588 123.411 122.820 0.005 0.000 1.940 14 A HA -0.196 4.124 4.320 0.000 0.000 0.219 14 A C 2.154 179.737 177.584 -0.002 0.000 1.176 14 A CA 1.790 53.829 52.037 0.003 0.000 0.631 14 A CB -0.473 18.533 19.000 0.010 0.000 0.814 14 A HN 0.722 nan 8.150 nan 0.000 0.446 15 R N -1.465 119.035 120.500 -0.000 0.000 2.334 15 R HA 0.349 4.689 4.340 0.000 0.000 0.216 15 R C 0.974 177.271 176.300 -0.006 0.000 0.905 15 R CA 0.682 56.781 56.100 -0.003 0.000 1.064 15 R CB -0.533 29.766 30.300 -0.001 0.000 1.046 15 R HN 0.819 nan 8.270 nan 0.000 0.508 16 G N 1.736 110.532 108.800 -0.006 0.000 2.176 16 G HA2 -0.259 3.702 3.960 0.000 0.000 0.252 16 G HA3 -0.259 3.702 3.960 0.000 0.000 0.252 16 G C -0.549 174.347 174.900 -0.007 0.000 1.024 16 G CA 0.335 45.430 45.100 -0.009 0.000 0.755 16 G HN 0.497 nan 8.290 nan 0.000 0.507 17 D N 0.312 120.711 120.400 -0.003 0.000 2.517 17 D HA 0.296 4.936 4.640 0.000 0.000 0.220 17 D C 1.735 178.035 176.300 -0.000 0.000 1.158 17 D CA -0.581 53.419 54.000 -0.001 0.000 0.992 17 D CB 0.233 41.034 40.800 0.003 0.000 1.058 17 D HN 0.148 nan 8.370 nan 0.000 0.516 18 L N 3.470 124.690 121.223 -0.004 0.000 2.042 18 L HA -0.150 4.190 4.340 0.000 0.000 0.210 18 L C 2.037 178.907 176.870 -0.001 0.000 1.076 18 L CA 1.982 56.819 54.840 -0.005 0.000 0.749 18 L CB -0.430 41.624 42.059 -0.008 0.000 0.893 18 L HN 0.401 nan 8.230 nan 0.000 0.432 19 E N -1.067 119.134 120.200 0.001 0.000 2.031 19 E HA -0.324 4.026 4.350 0.000 0.000 0.193 19 E C 2.211 178.817 176.600 0.011 0.000 0.994 19 E CA 1.576 57.979 56.400 0.005 0.000 0.800 19 E CB -0.272 29.431 29.700 0.005 0.000 0.752 19 E HN 0.572 nan 8.360 nan 0.000 0.447 20 Q N 0.490 120.298 119.800 0.013 0.000 2.061 20 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 20 Q C 2.224 178.241 176.000 0.028 0.000 0.984 20 Q CA 1.893 57.709 55.803 0.022 0.000 0.846 20 Q CB -0.539 28.210 28.738 0.019 0.000 0.902 20 Q HN 0.482 nan 8.270 nan 0.000 0.421 21 L N -0.285 120.950 121.223 0.019 0.000 2.012 21 L HA -0.214 4.126 4.340 0.000 0.000 0.210 21 L C 2.039 178.917 176.870 0.013 0.000 1.073 21 L CA 2.290 57.141 54.840 0.017 0.000 0.748 21 L CB -0.704 41.357 42.059 0.004 0.000 0.891 21 L HN 0.303 nan 8.230 nan 0.000 0.431 22 T N -1.107 113.451 114.554 0.006 0.000 2.821 22 T HA -0.135 4.215 4.350 0.000 0.000 0.267 22 T C 1.983 176.688 174.700 0.009 0.000 1.046 22 T CA 1.440 63.541 62.100 0.002 0.000 1.139 22 T CB -0.220 68.647 68.868 -0.001 0.000 0.871 22 T HN 0.398 nan 8.240 nan 0.000 0.454 23 S N 1.361 117.072 115.700 0.019 0.000 2.368 23 S HA -0.032 4.438 4.470 0.000 0.000 0.225 23 S C 1.938 176.561 174.600 0.038 0.000 1.030 23 S CA 0.703 58.919 58.200 0.027 0.000 0.999 23 S CB -0.414 62.807 63.200 0.036 0.000 0.844 23 S HN 0.162 nan 8.310 nan 0.000 0.459 24 L N 1.630 122.885 121.223 0.054 0.000 2.012 24 L HA -0.018 4.322 4.340 0.000 0.000 0.210 24 L C 2.160 179.042 176.870 0.021 0.000 1.073 24 L CA 1.463 56.347 54.840 0.075 0.000 0.748 24 L CB -1.335 40.786 42.059 0.102 0.000 0.891 24 L HN 0.313 nan 8.230 nan 0.000 0.431 25 L N -1.300 119.927 121.223 0.007 0.000 2.042 25 L HA -0.261 4.079 4.340 0.000 0.000 0.210 25 L C 2.503 179.357 176.870 -0.026 0.000 1.076 25 L CA 1.128 55.959 54.840 -0.017 0.000 0.749 25 L CB -0.575 41.471 42.059 -0.021 0.000 0.893 25 L HN 0.382 nan 8.230 nan 0.000 0.432 26 Q N -0.165 119.625 119.800 -0.016 0.000 2.364 26 Q HA -0.143 4.197 4.340 0.000 0.000 0.209 26 Q C 0.963 176.942 176.000 -0.035 0.000 0.977 26 Q CA 0.790 56.582 55.803 -0.020 0.000 0.885 26 Q CB -0.037 28.696 28.738 -0.008 0.000 0.941 26 Q HN 0.502 nan 8.270 nan 0.000 0.464 27 N N 0.537 119.208 118.700 -0.049 0.000 2.251 27 N HA 0.058 4.798 4.740 0.000 0.000 0.217 27 N C -0.833 174.589 175.510 -0.145 0.000 1.124 27 N CA 0.092 53.086 53.050 -0.093 0.000 0.843 27 N CB 0.353 38.778 38.487 -0.104 0.000 1.024 27 N HN 0.241 nan 8.380 nan 0.000 0.501 28 N N -0.302 118.334 118.700 -0.108 0.000 2.758 28 N HA -0.168 4.572 4.740 0.000 0.000 0.248 28 N C -0.309 175.104 175.510 -0.161 0.000 1.076 28 N CA 0.059 53.040 53.050 -0.115 0.000 0.696 28 N CB -1.100 37.321 38.487 -0.110 0.000 0.979 28 N HN 0.007 nan 8.380 nan 0.000 0.550 29 V N 0.691 120.514 119.914 -0.151 0.000 3.096 29 V HA 0.062 4.182 4.120 0.000 0.000 0.306 29 V C 0.809 176.853 176.094 -0.085 0.000 1.088 29 V CA -0.249 61.955 62.300 -0.159 0.000 1.129 29 V CB 1.134 32.940 31.823 -0.029 0.000 1.014 29 V HN 0.386 nan 8.190 nan 0.000 0.486 30 N N 4.406 123.069 118.700 -0.060 0.000 2.400 30 N HA 0.052 4.792 4.740 0.000 0.000 0.267 30 N C 0.645 176.157 175.510 0.003 0.000 1.208 30 N CA 0.420 53.456 53.050 -0.024 0.000 0.951 30 N CB 0.879 39.364 38.487 -0.003 0.000 1.227 30 N HN 0.482 nan 8.380 nan 0.000 0.488 31 V N 2.971 122.879 119.914 -0.011 0.000 2.594 31 V HA -0.137 3.983 4.120 0.000 0.000 0.253 31 V C 1.357 177.451 176.094 0.000 0.000 1.069 31 V CA 1.285 63.580 62.300 -0.008 0.000 1.082 31 V CB -0.406 31.401 31.823 -0.028 0.000 0.680 31 V HN 0.698 nan 8.190 nan 0.000 0.469 32 N N 0.305 119.007 118.700 0.003 0.000 2.251 32 N HA 0.261 5.001 4.740 0.000 0.000 0.217 32 N C 0.451 175.974 175.510 0.021 0.000 1.124 32 N CA 0.293 53.349 53.050 0.010 0.000 0.843 32 N CB 0.539 39.030 38.487 0.007 0.000 1.024 32 N HN 0.443 nan 8.380 nan 0.000 0.501 33 A N 0.923 123.761 122.820 0.029 0.000 2.477 33 A HA 0.121 4.441 4.320 0.000 0.000 0.246 33 A C 0.397 178.005 177.584 0.041 0.000 1.078 33 A CA 0.084 52.145 52.037 0.040 0.000 0.770 33 A CB 0.411 19.447 19.000 0.061 0.000 1.011 33 A HN 0.230 nan 8.150 nan 0.000 0.494 34 Q N 1.603 121.426 119.800 0.039 0.000 2.241 34 Q HA 0.247 4.587 4.340 0.000 0.000 0.254 34 Q C -0.056 175.968 176.000 0.040 0.000 0.917 34 Q CA -0.974 54.854 55.803 0.043 0.000 0.919 34 Q CB 1.359 30.120 28.738 0.039 0.000 1.237 34 Q HN 0.915 nan 8.270 nan 0.000 0.434 35 N N 0.711 119.442 118.700 0.052 0.000 2.328 35 N HA 0.042 4.782 4.740 0.000 0.000 0.277 35 N C 1.073 176.579 175.510 -0.006 0.000 1.286 35 N CA 0.143 53.215 53.050 0.036 0.000 0.949 35 N CB -0.212 38.317 38.487 0.071 0.000 1.136 35 N HN 0.601 nan 8.380 nan 0.000 0.550 36 G N -1.456 107.289 108.800 -0.091 0.000 2.479 36 G HA2 -0.173 3.787 3.960 0.000 0.000 0.220 36 G HA3 -0.173 3.787 3.960 0.000 0.000 0.220 36 G C 0.463 175.173 174.900 -0.317 0.000 1.115 36 G CA 0.359 45.313 45.100 -0.242 0.000 0.757 36 G HN 0.466 nan 8.290 nan 0.000 0.560 37 F N 0.600 120.557 119.950 0.012 0.000 2.660 37 F HA 0.363 4.890 4.527 0.000 0.000 0.302 37 F C 1.852 177.662 175.800 0.016 0.000 1.103 37 F CA -0.323 57.685 58.000 0.013 0.000 1.340 37 F CB 0.262 39.270 39.000 0.014 0.000 1.048 37 F HN 0.189 nan 8.300 nan 0.000 0.551 38 G N 1.321 110.196 108.800 0.124 0.000 2.198 38 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 38 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 38 G C 0.265 175.223 174.900 0.097 0.000 1.025 38 G CA -0.256 44.898 45.100 0.090 0.000 0.769 38 G HN 0.386 nan 8.290 nan 0.000 0.507 39 R N 0.104 120.674 120.500 0.116 0.000 2.589 39 R HA 0.654 4.994 4.340 0.000 0.000 0.293 39 R C 0.655 176.998 176.300 0.072 0.000 0.963 39 R CA -0.141 56.015 56.100 0.093 0.000 0.905 39 R CB 1.334 31.697 30.300 0.104 0.000 1.144 39 R HN 0.335 nan 8.270 nan 0.000 0.459 40 T N -1.652 112.935 114.554 0.054 0.000 2.862 40 T HA 0.347 4.697 4.350 0.000 0.000 0.276 40 T C 1.405 176.127 174.700 0.036 0.000 0.974 40 T CA -0.296 61.829 62.100 0.042 0.000 0.966 40 T CB 1.508 70.394 68.868 0.030 0.000 1.072 40 T HN 0.587 nan 8.240 nan 0.000 0.538 41 A N 0.323 123.159 122.820 0.027 0.000 1.908 41 A HA 0.001 4.321 4.320 0.000 0.000 0.218 41 A C 2.180 179.768 177.584 0.008 0.000 1.181 41 A CA 1.598 53.647 52.037 0.019 0.000 0.627 41 A CB -1.144 17.865 19.000 0.014 0.000 0.818 41 A HN 0.799 nan 8.150 nan 0.000 0.445 42 L N -0.221 121.002 121.223 0.000 0.000 2.083 42 L HA -0.205 4.135 4.340 0.000 0.000 0.209 42 L C 2.519 179.391 176.870 0.005 0.000 1.083 42 L CA 2.196 57.032 54.840 -0.008 0.000 0.752 42 L CB -0.514 41.535 42.059 -0.015 0.000 0.899 42 L HN 0.506 nan 8.230 nan 0.000 0.433 43 Q N -1.225 118.587 119.800 0.019 0.000 2.123 43 Q HA -0.110 4.230 4.340 0.000 0.000 0.199 43 Q C 2.005 178.018 176.000 0.022 0.000 0.966 43 Q CA 1.817 57.637 55.803 0.029 0.000 0.845 43 Q CB -0.141 28.623 28.738 0.044 0.000 0.907 43 Q HN 0.624 nan 8.270 nan 0.000 0.439 44 V N -2.045 117.882 119.914 0.021 0.000 3.608 44 V HA 0.116 4.236 4.120 0.000 0.000 0.269 44 V C 1.015 177.111 176.094 0.004 0.000 1.245 44 V CA -0.138 62.171 62.300 0.015 0.000 1.138 44 V CB -0.680 31.160 31.823 0.028 0.000 0.841 44 V HN 0.267 nan 8.190 nan 0.000 0.451 45 M N 2.350 121.951 119.600 0.001 0.000 2.255 45 M HA 0.064 4.544 4.480 0.000 0.000 0.356 45 M C 0.322 176.614 176.300 -0.013 0.000 1.338 45 M CA 0.425 55.721 55.300 -0.008 0.000 0.962 45 M CB 0.213 32.805 32.600 -0.014 0.000 1.877 45 M HN 0.408 nan 8.290 nan 0.000 0.463 46 K N 5.802 126.193 120.400 -0.015 0.000 2.383 46 K HA 0.247 4.567 4.320 0.000 0.000 0.286 46 K C -0.803 175.781 176.600 -0.026 0.000 1.051 46 K CA -0.373 55.901 56.287 -0.020 0.000 0.974 46 K CB 0.352 32.841 32.500 -0.018 0.000 0.968 46 K HN 0.787 nan 8.250 nan 0.000 0.475 47 L N 3.117 124.321 121.223 -0.032 0.000 2.482 47 L HA 0.043 4.383 4.340 0.000 0.000 0.273 47 L C 1.426 178.271 176.870 -0.041 0.000 1.228 47 L CA 1.163 55.979 54.840 -0.040 0.000 0.827 47 L CB 0.391 42.420 42.059 -0.049 0.000 1.099 47 L HN 1.132 nan 8.230 nan 0.000 0.494 48 G N 0.929 109.701 108.800 -0.046 0.000 2.176 48 G HA2 -0.237 3.723 3.960 0.000 0.000 0.232 48 G HA3 -0.237 3.723 3.960 0.000 0.000 0.232 48 G C 0.210 175.087 174.900 -0.038 0.000 0.986 48 G CA -0.296 44.776 45.100 -0.045 0.000 0.643 48 G HN 0.646 nan 8.290 nan 0.000 0.522 49 N N 1.113 119.792 118.700 -0.035 0.000 2.886 49 N HA 0.252 4.992 4.740 0.000 0.000 0.285 49 N C -1.463 174.028 175.510 -0.032 0.000 1.706 49 N CA -0.708 52.325 53.050 -0.030 0.000 0.904 49 N CB 1.770 40.242 38.487 -0.025 0.000 1.224 49 N HN 0.225 nan 8.380 nan 0.000 0.488 50 P HA -0.166 nan 4.420 nan 0.000 0.216 50 P C 1.049 178.334 177.300 -0.025 0.000 1.150 50 P CA 1.207 64.289 63.100 -0.031 0.000 0.843 50 P CB 0.668 32.347 31.700 -0.035 0.000 0.787 51 E N -0.250 119.937 120.200 -0.023 0.000 2.153 51 E HA -0.088 4.262 4.350 0.000 0.000 0.194 51 E C 2.237 178.817 176.600 -0.033 0.000 0.988 51 E CA 0.652 57.040 56.400 -0.020 0.000 0.811 51 E CB -0.545 29.146 29.700 -0.016 0.000 0.746 51 E HN 0.383 nan 8.360 nan 0.000 0.466 52 I N 0.540 121.089 120.570 -0.035 0.000 2.202 52 I HA -0.239 3.932 4.170 0.000 0.000 0.242 52 I C 2.437 178.517 176.117 -0.062 0.000 1.091 52 I CA 0.923 62.199 61.300 -0.041 0.000 1.368 52 I CB -0.316 37.666 38.000 -0.030 0.000 1.058 52 I HN 0.000 nan 8.210 nan 0.000 0.410 53 A N 0.907 123.691 122.820 -0.060 0.000 1.883 53 A HA -0.269 4.052 4.320 0.000 0.000 0.217 53 A C 2.441 179.938 177.584 -0.146 0.000 1.186 53 A CA 1.914 53.903 52.037 -0.080 0.000 0.624 53 A CB -0.731 18.239 19.000 -0.049 0.000 0.822 53 A HN 0.348 nan 8.150 nan 0.000 0.444 54 R N -0.341 120.091 120.500 -0.114 0.000 2.083 54 R HA -0.170 4.170 4.340 0.000 0.000 0.237 54 R C 2.379 178.507 176.300 -0.287 0.000 1.137 54 R CA 1.861 57.861 56.100 -0.166 0.000 0.951 54 R CB -0.278 30.025 30.300 0.005 0.000 0.851 54 R HN 0.552 nan 8.270 nan 0.000 0.434 55 R N 0.156 120.560 120.500 -0.159 0.000 2.115 55 R HA -0.062 4.278 4.340 0.000 0.000 0.230 55 R C 2.450 178.642 176.300 -0.181 0.000 1.111 55 R CA 1.205 57.220 56.100 -0.140 0.000 0.976 55 R CB -0.294 29.964 30.300 -0.071 0.000 0.870 55 R HN 0.286 nan 8.270 nan 0.000 0.445 56 L N 0.575 121.692 121.223 -0.177 0.000 2.017 56 L HA -0.184 4.156 4.340 0.000 0.000 0.208 56 L C 2.341 179.069 176.870 -0.237 0.000 1.073 56 L CA 1.264 56.010 54.840 -0.157 0.000 0.745 56 L CB -0.373 41.618 42.059 -0.114 0.000 0.894 56 L HN 0.182 nan 8.230 nan 0.000 0.432 57 L N -0.842 120.137 121.223 -0.406 0.000 2.056 57 L HA -0.232 4.109 4.340 0.000 0.000 0.207 57 L C 2.522 178.973 176.870 -0.698 0.000 1.078 57 L CA 0.704 55.188 54.840 -0.593 0.000 0.749 57 L CB -0.494 41.004 42.059 -0.934 0.000 0.901 57 L HN 0.235 nan 8.230 nan 0.000 0.433 58 L N -0.225 120.493 121.223 -0.842 0.000 2.127 58 L HA -0.167 4.173 4.340 0.000 0.000 0.211 58 L C 2.262 179.071 176.870 -0.102 0.000 1.089 58 L CA 1.749 56.395 54.840 -0.325 0.000 0.757 58 L CB -0.453 41.528 42.059 -0.131 0.000 0.899 58 L HN 0.121 nan 8.230 nan 0.000 0.434 59 R N -0.379 120.040 120.500 -0.135 0.000 2.356 59 R HA 0.305 4.645 4.340 0.000 0.000 0.234 59 R C 1.014 177.281 176.300 -0.054 0.000 0.929 59 R CA 0.690 56.749 56.100 -0.069 0.000 1.084 59 R CB -0.048 30.213 30.300 -0.065 0.000 1.105 59 R HN 0.564 nan 8.270 nan 0.000 0.515 60 G N -0.014 108.751 108.800 -0.058 0.000 2.184 60 G HA2 -0.238 3.723 3.960 0.000 0.000 0.206 60 G HA3 -0.238 3.723 3.960 0.000 0.000 0.206 60 G C 0.240 175.120 174.900 -0.033 0.000 0.995 60 G CA -0.111 44.971 45.100 -0.029 0.000 0.651 60 G HN 0.470 nan 8.290 nan 0.000 0.511 61 A N 0.439 123.222 122.820 -0.063 0.000 2.477 61 A HA 0.522 4.842 4.320 0.000 0.000 0.246 61 A C 0.507 178.077 177.584 -0.024 0.000 1.078 61 A CA -0.001 52.008 52.037 -0.046 0.000 0.770 61 A CB 0.169 19.127 19.000 -0.070 0.000 1.011 61 A HN 0.361 nan 8.150 nan 0.000 0.494 62 N N 3.625 122.322 118.700 -0.005 0.000 2.420 62 N HA 0.190 4.930 4.740 0.000 0.000 0.262 62 N C -2.014 173.503 175.510 0.012 0.000 1.144 62 N CA -1.055 52.002 53.050 0.010 0.000 0.952 62 N CB 1.181 39.677 38.487 0.015 0.000 1.081 62 N HN 0.364 nan 8.380 nan 0.000 0.480 63 P HA 0.012 nan 4.420 nan 0.000 0.220 63 P C 0.161 177.472 177.300 0.018 0.000 1.152 63 P CA 0.899 64.013 63.100 0.023 0.000 0.812 63 P CB 0.445 32.173 31.700 0.046 0.000 0.792 64 D N -0.688 119.724 120.400 0.019 0.000 2.319 64 D HA 0.066 4.706 4.640 0.000 0.000 0.230 64 D C 0.532 176.849 176.300 0.027 0.000 1.094 64 D CA 0.143 54.151 54.000 0.015 0.000 0.856 64 D CB -0.168 40.640 40.800 0.013 0.000 0.915 64 D HN 0.220 nan 8.370 nan 0.000 0.517 65 L N 1.109 122.351 121.223 0.032 0.000 2.455 65 L HA 0.071 4.411 4.340 0.000 0.000 0.272 65 L C 0.866 177.773 176.870 0.062 0.000 1.174 65 L CA 0.469 55.334 54.840 0.041 0.000 0.869 65 L CB 0.563 42.645 42.059 0.038 0.000 1.130 65 L HN -0.341 nan 8.230 nan 0.000 0.474 66 K N 1.984 122.423 120.400 0.064 0.000 2.138 66 K HA 0.242 4.562 4.320 0.000 0.000 0.263 66 K C -0.528 176.116 176.600 0.073 0.000 0.965 66 K CA -0.855 55.483 56.287 0.085 0.000 0.868 66 K CB 1.459 33.998 32.500 0.065 0.000 1.083 66 K HN 0.532 nan 8.250 nan 0.000 0.443 67 D N 0.855 121.313 120.400 0.096 0.000 2.440 67 D HA -0.011 4.629 4.640 0.000 0.000 0.269 67 D C 0.976 177.305 176.300 0.048 0.000 1.249 67 D CA -0.337 53.712 54.000 0.081 0.000 1.055 67 D CB 0.406 41.272 40.800 0.110 0.000 1.104 67 D HN 0.507 nan 8.370 nan 0.000 0.561 68 R N -1.527 119.000 120.500 0.046 0.000 2.235 68 R HA -0.035 4.305 4.340 0.000 0.000 0.213 68 R C 0.747 177.042 176.300 -0.008 0.000 1.059 68 R CA 0.903 57.016 56.100 0.023 0.000 0.997 68 R CB -0.890 29.431 30.300 0.035 0.000 0.884 68 R HN 0.375 nan 8.270 nan 0.000 0.462 69 T N -0.025 114.527 114.554 -0.003 0.000 3.081 69 T HA 0.191 4.541 4.350 0.000 0.000 0.250 69 T C 1.124 175.634 174.700 -0.316 0.000 1.100 69 T CA 0.680 62.733 62.100 -0.079 0.000 1.038 69 T CB 0.585 69.503 68.868 0.083 0.000 0.962 69 T HN 0.630 nan 8.240 nan 0.000 0.516 70 G N 1.248 109.919 108.800 -0.215 0.000 2.141 70 G HA2 -0.204 3.756 3.960 0.000 0.000 0.231 70 G HA3 -0.204 3.756 3.960 0.000 0.000 0.231 70 G C -0.120 174.600 174.900 -0.300 0.000 0.984 70 G CA -0.569 44.365 45.100 -0.275 0.000 0.660 70 G HN 0.448 nan 8.290 nan 0.000 0.525 71 F N 1.119 121.095 119.950 0.043 0.000 2.425 71 F HA 0.799 5.326 4.527 0.000 0.000 0.331 71 F C 0.692 176.614 175.800 0.202 0.000 1.085 71 F CA -0.494 57.588 58.000 0.136 0.000 1.028 71 F CB 1.772 40.812 39.000 0.068 0.000 1.177 71 F HN 0.294 nan 8.300 nan 0.000 0.487 72 A N 1.575 124.728 122.820 0.555 0.000 2.281 72 A HA 0.585 4.905 4.320 0.000 0.000 0.329 72 A C 0.776 178.453 177.584 0.154 0.000 1.122 72 A CA -0.596 51.567 52.037 0.209 0.000 0.850 72 A CB 0.774 19.790 19.000 0.027 0.000 1.207 72 A HN 0.640 nan 8.150 nan 0.000 0.495 73 V N 1.288 121.245 119.914 0.073 0.000 2.469 73 V HA -0.253 3.867 4.120 0.000 0.000 0.251 73 V C 2.189 178.295 176.094 0.019 0.000 1.064 73 V CA 2.375 64.700 62.300 0.042 0.000 1.066 73 V CB -0.958 30.877 31.823 0.019 0.000 0.667 73 V HN 0.828 nan 8.190 nan 0.000 0.461 74 I N -0.789 119.771 120.570 -0.018 0.000 2.361 74 I HA -0.281 3.889 4.170 0.000 0.000 0.251 74 I C 2.393 178.506 176.117 -0.007 0.000 1.133 74 I CA 1.613 62.891 61.300 -0.037 0.000 1.413 74 I CB -0.132 37.820 38.000 -0.079 0.000 1.073 74 I HN 0.415 nan 8.210 nan 0.000 0.424 75 H N 0.274 119.376 119.070 0.054 0.000 2.321 75 H HA -0.183 4.373 4.556 0.000 0.000 0.300 75 H C 1.801 177.078 175.328 -0.084 0.000 1.087 75 H CA 1.635 57.707 56.048 0.040 0.000 1.319 75 H CB 0.055 29.925 29.762 0.180 0.000 1.379 75 H HN 0.352 nan 8.280 nan 0.000 0.501 76 D N 0.439 120.852 120.400 0.023 0.000 2.097 76 D HA -0.142 4.498 4.640 0.000 0.000 0.195 76 D C 2.308 178.574 176.300 -0.056 0.000 0.989 76 D CA 1.189 55.136 54.000 -0.088 0.000 0.827 76 D CB -0.455 40.308 40.800 -0.062 0.000 0.966 76 D HN 0.420 nan 8.370 nan 0.000 0.456 77 A N 1.228 124.032 122.820 -0.026 0.000 1.877 77 A HA -0.064 4.256 4.320 0.000 0.000 0.216 77 A C 2.348 179.910 177.584 -0.037 0.000 1.186 77 A CA 2.410 54.425 52.037 -0.038 0.000 0.620 77 A CB -0.760 18.224 19.000 -0.025 0.000 0.822 77 A HN 0.247 nan 8.150 nan 0.000 0.443 78 A N -0.579 122.249 122.820 0.012 0.000 1.898 78 A HA -0.149 4.171 4.320 0.000 0.000 0.216 78 A C 2.261 179.897 177.584 0.085 0.000 1.181 78 A CA 1.691 53.760 52.037 0.053 0.000 0.620 78 A CB -0.502 18.560 19.000 0.102 0.000 0.819 78 A HN 0.534 nan 8.150 nan 0.000 0.442 79 R N -0.479 120.051 120.500 0.050 0.000 2.096 79 R HA -0.094 4.246 4.340 0.000 0.000 0.235 79 R C 1.901 178.281 176.300 0.133 0.000 1.127 79 R CA 1.363 57.498 56.100 0.057 0.000 0.968 79 R CB -0.277 29.966 30.300 -0.094 0.000 0.861 79 R HN 0.446 nan 8.270 nan 0.000 0.440 80 A N -0.519 122.290 122.820 -0.019 0.000 2.251 80 A HA 0.229 4.549 4.320 0.000 0.000 0.209 80 A C 1.137 178.452 177.584 -0.448 0.000 1.187 80 A CA 0.595 52.575 52.037 -0.095 0.000 0.823 80 A CB -0.014 18.930 19.000 -0.092 0.000 0.846 80 A HN 0.535 nan 8.150 nan 0.000 0.486 81 G N -0.564 107.832 108.800 -0.673 0.000 2.198 81 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 81 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 81 G C -0.018 174.662 174.900 -0.366 0.000 1.025 81 G CA 0.245 44.825 45.100 -0.867 0.000 0.769 81 G HN 0.474 nan 8.290 nan 0.000 0.507 82 Q N 0.013 119.679 119.800 -0.222 0.000 2.681 82 Q HA 0.346 4.686 4.340 0.000 0.000 0.222 82 Q C 1.790 177.720 176.000 -0.116 0.000 1.258 82 Q CA -0.439 55.278 55.803 -0.143 0.000 1.014 82 Q CB 0.664 29.337 28.738 -0.108 0.000 1.384 82 Q HN 0.570 nan 8.270 nan 0.000 0.570 83 L N 1.579 122.728 121.223 -0.124 0.000 1.971 83 L HA -0.286 4.054 4.340 0.000 0.000 0.215 83 L C 1.094 177.859 176.870 -0.175 0.000 1.072 83 L CA 1.768 56.524 54.840 -0.141 0.000 0.758 83 L CB 0.095 42.067 42.059 -0.145 0.000 0.889 83 L HN 0.481 nan 8.230 nan 0.000 0.433 84 D N -0.774 119.538 120.400 -0.147 0.000 2.133 84 D HA -0.210 4.430 4.640 0.000 0.000 0.192 84 D C 2.005 178.244 176.300 -0.103 0.000 1.001 84 D CA 2.059 55.979 54.000 -0.134 0.000 0.844 84 D CB -0.391 40.353 40.800 -0.093 0.000 0.944 84 D HN 0.357 nan 8.370 nan 0.000 0.447 85 T N 0.992 115.500 114.554 -0.078 0.000 2.821 85 T HA -0.079 4.271 4.350 0.000 0.000 0.267 85 T C 2.063 176.743 174.700 -0.034 0.000 1.046 85 T CA 0.391 62.462 62.100 -0.048 0.000 1.139 85 T CB -0.269 68.572 68.868 -0.044 0.000 0.871 85 T HN 0.110 nan 8.240 nan 0.000 0.454 86 L N 0.751 121.945 121.223 -0.049 0.000 2.046 86 L HA -0.138 4.202 4.340 0.000 0.000 0.208 86 L C 2.591 179.462 176.870 0.002 0.000 1.077 86 L CA 1.557 56.391 54.840 -0.010 0.000 0.747 86 L CB -0.364 41.698 42.059 0.004 0.000 0.896 86 L HN 0.257 nan 8.230 nan 0.000 0.432 87 Q N -1.193 118.540 119.800 -0.112 0.000 2.050 87 Q HA -0.242 4.099 4.340 0.000 0.000 0.202 87 Q C 2.233 178.235 176.000 0.003 0.000 0.980 87 Q CA 2.145 57.859 55.803 -0.148 0.000 0.840 87 Q CB -0.464 28.031 28.738 -0.404 0.000 0.898 87 Q HN 0.567 nan 8.270 nan 0.000 0.424 88 T N 0.534 115.097 114.554 0.016 0.000 2.788 88 T HA -0.131 4.219 4.350 0.000 0.000 0.268 88 T C 1.775 176.605 174.700 0.216 0.000 1.044 88 T CA 0.658 62.832 62.100 0.124 0.000 1.139 88 T CB -0.051 68.877 68.868 0.099 0.000 0.867 88 T HN 0.020 nan 8.240 nan 0.000 0.454 89 L N 0.958 122.258 121.223 0.128 0.000 2.012 89 L HA 0.080 4.420 4.340 0.000 0.000 0.210 89 L C 2.489 179.451 176.870 0.154 0.000 1.073 89 L CA 1.618 56.538 54.840 0.133 0.000 0.748 89 L CB -1.142 40.956 42.059 0.066 0.000 0.891 89 L HN 0.379 nan 8.230 nan 0.000 0.431 90 L N -1.215 120.084 121.223 0.127 0.000 2.201 90 L HA -0.193 4.147 4.340 0.000 0.000 0.212 90 L C 2.205 179.118 176.870 0.071 0.000 1.105 90 L CA 0.841 55.748 54.840 0.113 0.000 0.775 90 L CB -0.428 41.731 42.059 0.167 0.000 0.913 90 L HN 0.322 nan 8.230 nan 0.000 0.440 91 E N -0.536 119.697 120.200 0.056 0.000 2.418 91 E HA -0.113 4.237 4.350 0.000 0.000 0.197 91 E C 0.551 176.936 176.600 -0.358 0.000 1.026 91 E CA 0.676 57.006 56.400 -0.115 0.000 0.862 91 E CB 0.200 29.828 29.700 -0.121 0.000 0.799 91 E HN 0.359 nan 8.360 nan 0.000 0.518 92 F N 0.519 120.479 119.950 0.015 0.000 2.850 92 F HA 0.149 4.676 4.527 0.000 0.000 0.306 92 F C 0.147 175.952 175.800 0.009 0.000 1.162 92 F CA -0.317 57.689 58.000 0.009 0.000 1.327 92 F CB 0.681 39.683 39.000 0.004 0.000 0.953 92 F HN -0.209 nan 8.300 nan 0.000 0.507 93 Q N -1.408 118.432 119.800 0.068 0.000 2.489 93 Q HA -0.213 4.127 4.340 0.000 0.000 0.259 93 Q C 0.354 176.390 176.000 0.060 0.000 0.934 93 Q CA 0.822 56.655 55.803 0.051 0.000 1.131 93 Q CB -2.139 26.627 28.738 0.047 0.000 1.472 93 Q HN 0.455 nan 8.270 nan 0.000 0.560 94 A N 1.210 124.076 122.820 0.076 0.000 2.498 94 A HA 0.263 4.583 4.320 0.000 0.000 0.239 94 A C 0.278 177.876 177.584 0.023 0.000 1.068 94 A CA 0.293 52.359 52.037 0.049 0.000 0.766 94 A CB 0.330 19.361 19.000 0.051 0.000 1.003 94 A HN 0.166 nan 8.150 nan 0.000 0.497 95 D N 2.008 122.409 120.400 0.002 0.000 2.338 95 D HA 0.214 4.854 4.640 0.000 0.000 0.255 95 D C 1.203 177.485 176.300 -0.030 0.000 1.237 95 D CA 0.099 54.091 54.000 -0.012 0.000 0.883 95 D CB 0.636 41.425 40.800 -0.017 0.000 1.087 95 D HN 0.235 nan 8.370 nan 0.000 0.485 96 V N 2.293 122.198 119.914 -0.015 0.000 2.970 96 V HA -0.046 4.074 4.120 0.000 0.000 0.260 96 V C 1.206 177.284 176.094 -0.027 0.000 1.100 96 V CA 0.829 63.122 62.300 -0.013 0.000 1.122 96 V CB -0.565 31.261 31.823 0.006 0.000 0.721 96 V HN 0.496 nan 8.190 nan 0.000 0.483 97 N N 0.342 119.018 118.700 -0.041 0.000 2.279 97 N HA 0.347 5.087 4.740 0.000 0.000 0.226 97 N C 0.208 175.671 175.510 -0.078 0.000 1.126 97 N CA -0.076 52.933 53.050 -0.068 0.000 0.846 97 N CB 0.905 39.346 38.487 -0.077 0.000 1.050 97 N HN 0.531 nan 8.380 nan 0.000 0.502 98 I N 1.308 121.839 120.570 -0.065 0.000 2.648 98 I HA -0.038 4.132 4.170 0.000 0.000 0.284 98 I C 0.029 176.203 176.117 0.094 0.000 1.153 98 I CA 0.103 61.382 61.300 -0.035 0.000 1.426 98 I CB 0.666 38.601 38.000 -0.108 0.000 1.381 98 I HN -0.006 nan 8.210 nan 0.000 0.571 99 E N 5.431 125.714 120.200 0.138 0.000 2.202 99 E HA 0.220 4.570 4.350 0.000 0.000 0.272 99 E C -1.039 175.635 176.600 0.122 0.000 0.951 99 E CA -0.839 55.652 56.400 0.151 0.000 0.813 99 E CB 1.186 30.902 29.700 0.027 0.000 1.151 99 E HN 0.621 nan 8.360 nan 0.000 0.398 100 D N 1.146 121.444 120.400 -0.170 0.000 2.478 100 D HA 0.035 4.675 4.640 0.000 0.000 0.274 100 D C 0.569 176.678 176.300 -0.317 0.000 1.234 100 D CA -0.461 53.298 54.000 -0.402 0.000 1.069 100 D CB 0.349 40.759 40.800 -0.650 0.000 1.113 100 D HN 0.159 nan 8.370 nan 0.000 0.571 101 N N -0.518 117.955 118.700 -0.379 0.000 2.443 101 N HA -0.120 4.621 4.740 0.000 0.000 0.184 101 N C 0.565 175.935 175.510 -0.234 0.000 1.037 101 N CA 0.698 53.610 53.050 -0.229 0.000 0.896 101 N CB -0.036 38.317 38.487 -0.222 0.000 0.959 101 N HN 0.569 nan 8.380 nan 0.000 0.442 102 E N -0.834 119.146 120.200 -0.368 0.000 2.476 102 E HA 0.207 4.557 4.350 0.000 0.000 0.196 102 E C 0.651 176.713 176.600 -0.897 0.000 1.029 102 E CA 0.024 56.157 56.400 -0.445 0.000 0.896 102 E CB 0.416 30.000 29.700 -0.194 0.000 1.012 102 E HN 0.277 nan 8.360 nan 0.000 0.475 103 G N 2.045 110.310 108.800 -0.892 0.000 2.143 103 G HA2 -0.221 3.739 3.960 0.000 0.000 0.249 103 G HA3 -0.221 3.739 3.960 0.000 0.000 0.249 103 G C -0.056 174.691 174.900 -0.255 0.000 0.981 103 G CA -0.293 44.461 45.100 -0.577 0.000 0.665 103 G HN 0.159 nan 8.290 nan 0.000 0.528 104 N N 0.300 118.822 118.700 -0.298 0.000 2.529 104 N HA 0.554 5.294 4.740 0.000 0.000 0.278 104 N C 0.828 176.319 175.510 -0.032 0.000 1.146 104 N CA -0.003 52.863 53.050 -0.307 0.000 0.980 104 N CB 1.152 39.559 38.487 -0.133 0.000 1.124 104 N HN 0.360 nan 8.380 nan 0.000 0.458 105 L N 2.333 123.626 121.223 0.116 0.000 2.416 105 L HA 0.360 4.700 4.340 0.000 0.000 0.263 105 L C -1.191 175.903 176.870 0.372 0.000 1.065 105 L CA -1.890 53.124 54.840 0.291 0.000 0.798 105 L CB 0.559 42.787 42.059 0.282 0.000 1.267 105 L HN 0.237 nan 8.230 nan 0.000 0.467 106 P HA -0.177 nan 4.420 nan 0.000 0.216 106 P C 1.588 179.012 177.300 0.207 0.000 1.150 106 P CA 0.805 64.056 63.100 0.252 0.000 0.837 106 P CB 0.204 31.970 31.700 0.111 0.000 0.786 107 L N -0.838 120.498 121.223 0.188 0.000 2.013 107 L HA -0.231 4.110 4.340 0.000 0.000 0.212 107 L C 2.070 178.998 176.870 0.097 0.000 1.073 107 L CA 2.152 57.063 54.840 0.119 0.000 0.753 107 L CB -1.443 40.658 42.059 0.070 0.000 0.890 107 L HN 0.044 nan 8.230 nan 0.000 0.432 108 H N -0.812 118.315 119.070 0.095 0.000 2.321 108 H HA -0.119 4.437 4.556 0.000 0.000 0.300 108 H C 2.193 177.539 175.328 0.031 0.000 1.087 108 H CA 2.184 58.273 56.048 0.069 0.000 1.319 108 H CB -0.384 29.428 29.762 0.083 0.000 1.379 108 H HN 0.303 nan 8.280 nan 0.000 0.501 109 L N -0.379 120.956 121.223 0.187 0.000 2.046 109 L HA -0.163 4.177 4.340 0.000 0.000 0.208 109 L C 2.689 179.588 176.870 0.049 0.000 1.077 109 L CA 1.022 55.911 54.840 0.083 0.000 0.747 109 L CB -0.592 41.522 42.059 0.092 0.000 0.896 109 L HN 0.345 nan 8.230 nan 0.000 0.432 110 A N 0.033 122.912 122.820 0.099 0.000 1.898 110 A HA -0.077 4.243 4.320 0.000 0.000 0.216 110 A C 2.547 180.148 177.584 0.027 0.000 1.181 110 A CA 1.513 53.626 52.037 0.126 0.000 0.620 110 A CB -0.594 18.496 19.000 0.150 0.000 0.819 110 A HN 0.379 nan 8.150 nan 0.000 0.442 111 A N -0.016 122.810 122.820 0.010 0.000 1.902 111 A HA -0.169 4.151 4.320 0.000 0.000 0.217 111 A C 2.136 179.682 177.584 -0.065 0.000 1.181 111 A CA 1.989 54.013 52.037 -0.022 0.000 0.623 111 A CB -0.488 18.493 19.000 -0.032 0.000 0.818 111 A HN 0.548 nan 8.150 nan 0.000 0.443 112 K N -0.395 119.945 120.400 -0.100 0.000 2.063 112 K HA -0.179 4.141 4.320 0.000 0.000 0.208 112 K C 1.257 177.689 176.600 -0.281 0.000 1.048 112 K CA 1.638 57.782 56.287 -0.238 0.000 0.928 112 K CB -0.095 32.199 32.500 -0.343 0.000 0.713 112 K HN 0.362 nan 8.250 nan 0.000 0.442 113 E N -0.569 119.462 120.200 -0.282 0.000 2.502 113 E HA 0.009 4.359 4.350 0.000 0.000 0.194 113 E C 0.831 177.137 176.600 -0.489 0.000 1.062 113 E CA 0.779 56.926 56.400 -0.421 0.000 0.867 113 E CB 0.375 29.726 29.700 -0.581 0.000 0.888 113 E HN 0.606 nan 8.360 nan 0.000 0.510 114 G N 1.929 110.562 108.800 -0.277 0.000 2.198 114 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 114 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 114 G C -0.209 174.618 174.900 -0.122 0.000 1.025 114 G CA 0.272 45.275 45.100 -0.161 0.000 0.769 114 G HN 0.499 nan 8.290 nan 0.000 0.507 115 H N -0.339 118.731 119.070 -0.000 0.000 3.092 115 H HA 0.358 4.914 4.556 0.000 0.000 0.263 115 H C 1.767 177.106 175.328 0.019 0.000 1.611 115 H CA -0.635 55.417 56.048 0.006 0.000 1.457 115 H CB 0.675 30.438 29.762 0.002 0.000 1.731 115 H HN 0.204 nan 8.280 nan 0.000 0.532 116 L N 2.165 123.461 121.223 0.121 0.000 2.021 116 L HA -0.255 4.085 4.340 0.000 0.000 0.215 116 L C 2.132 179.056 176.870 0.091 0.000 1.074 116 L CA 1.820 56.710 54.840 0.083 0.000 0.760 116 L CB -0.160 41.935 42.059 0.060 0.000 0.889 116 L HN 0.517 nan 8.230 nan 0.000 0.433 117 R N -1.701 118.853 120.500 0.090 0.000 2.115 117 R HA -0.094 4.246 4.340 0.000 0.000 0.230 117 R C 2.068 178.438 176.300 0.118 0.000 1.111 117 R CA 1.309 57.462 56.100 0.088 0.000 0.976 117 R CB -0.433 29.898 30.300 0.050 0.000 0.870 117 R HN 0.300 nan 8.270 nan 0.000 0.445 118 V N 0.310 120.292 119.914 0.113 0.000 2.379 118 V HA -0.171 3.949 4.120 0.000 0.000 0.245 118 V C 2.317 178.512 176.094 0.169 0.000 1.044 118 V CA 1.340 63.722 62.300 0.137 0.000 1.036 118 V CB -0.201 31.684 31.823 0.104 0.000 0.664 118 V HN 0.084 nan 8.190 nan 0.000 0.453 119 V N 0.299 120.290 119.914 0.128 0.000 2.287 119 V HA -0.325 3.795 4.120 0.000 0.000 0.248 119 V C 2.471 178.615 176.094 0.084 0.000 1.053 119 V CA 2.457 64.811 62.300 0.090 0.000 1.027 119 V CB -0.622 31.236 31.823 0.058 0.000 0.646 119 V HN 0.717 nan 8.190 nan 0.000 0.447 120 E N -0.177 120.083 120.200 0.101 0.000 2.049 120 E HA -0.309 4.041 4.350 0.000 0.000 0.198 120 E C 2.129 178.804 176.600 0.125 0.000 1.007 120 E CA 2.030 58.486 56.400 0.092 0.000 0.809 120 E CB -0.307 29.459 29.700 0.111 0.000 0.749 120 E HN 0.527 nan 8.360 nan 0.000 0.450 121 F N 1.190 121.188 119.950 0.079 0.000 2.134 121 F HA -0.151 4.376 4.527 0.000 0.000 0.299 121 F C 1.942 177.797 175.800 0.092 0.000 1.097 121 F CA 1.414 59.503 58.000 0.148 0.000 1.264 121 F CB -0.230 38.839 39.000 0.114 0.000 1.001 121 F HN 0.029 nan 8.300 nan 0.000 0.479 122 L N -0.078 121.171 121.223 0.043 0.000 2.017 122 L HA -0.200 4.140 4.340 0.000 0.000 0.208 122 L C 2.545 179.334 176.870 -0.135 0.000 1.073 122 L CA 1.563 56.366 54.840 -0.062 0.000 0.745 122 L CB -1.015 41.075 42.059 0.051 0.000 0.894 122 L HN 0.246 nan 8.230 nan 0.000 0.432 123 V N -3.540 116.315 119.914 -0.099 0.000 2.871 123 V HA -0.115 4.005 4.120 0.000 0.000 0.256 123 V C 2.027 178.003 176.094 -0.196 0.000 1.082 123 V CA 1.226 63.457 62.300 -0.115 0.000 1.105 123 V CB -0.479 31.301 31.823 -0.071 0.000 0.713 123 V HN 0.388 nan 8.190 nan 0.000 0.473 124 K N -0.404 119.810 120.400 -0.311 0.000 2.244 124 K HA 0.212 4.533 4.320 0.000 0.000 0.200 124 K C 0.946 177.071 176.600 -0.792 0.000 1.052 124 K CA 0.934 56.890 56.287 -0.551 0.000 0.980 124 K CB 0.155 32.228 32.500 -0.713 0.000 0.838 124 K HN 0.649 nan 8.250 nan 0.000 0.481 125 H N -0.733 118.093 119.070 -0.406 0.000 2.575 125 H HA 0.214 4.771 4.556 0.000 0.000 0.256 125 H C -0.561 174.457 175.328 -0.517 0.000 1.162 125 H CA -0.197 55.557 56.048 -0.488 0.000 0.969 125 H CB 1.213 30.594 29.762 -0.635 0.000 1.796 125 H HN -0.104 nan 8.280 nan 0.000 0.607 126 T N -0.771 113.597 114.554 -0.310 0.000 2.838 126 T HA 0.590 4.941 4.350 0.000 0.000 0.292 126 T C 0.084 174.719 174.700 -0.110 0.000 1.113 126 T CA -0.166 61.818 62.100 -0.194 0.000 1.008 126 T CB 1.274 70.033 68.868 -0.182 0.000 1.259 126 T HN 0.153 nan 8.240 nan 0.000 0.520 127 A N 1.344 124.126 122.820 -0.062 0.000 2.411 127 A HA 0.474 4.794 4.320 0.000 0.000 0.251 127 A C 0.827 178.394 177.584 -0.029 0.000 1.317 127 A CA -0.188 51.825 52.037 -0.041 0.000 0.904 127 A CB -0.515 18.470 19.000 -0.025 0.000 0.993 127 A HN 0.601 nan 8.150 nan 0.000 0.504 128 S N 1.669 117.349 115.700 -0.032 0.000 2.558 128 S HA -0.007 4.463 4.470 0.000 0.000 0.293 128 S C 0.524 175.127 174.600 0.004 0.000 1.292 128 S CA -0.136 58.059 58.200 -0.008 0.000 1.063 128 S CB 0.099 63.297 63.200 -0.004 0.000 0.831 128 S HN 0.583 nan 8.310 nan 0.000 0.499 129 N N 3.065 121.782 118.700 0.029 0.000 2.508 129 N HA 0.043 4.783 4.740 0.000 0.000 0.253 129 N C 1.124 176.688 175.510 0.091 0.000 1.145 129 N CA -0.464 52.622 53.050 0.060 0.000 0.973 129 N CB 0.346 38.886 38.487 0.089 0.000 1.305 129 N HN 0.466 nan 8.380 nan 0.000 0.506 130 V N 1.858 121.797 119.914 0.042 0.000 2.688 130 V HA -0.017 4.103 4.120 0.000 0.000 0.256 130 V C 1.589 177.704 176.094 0.036 0.000 1.084 130 V CA 1.957 64.269 62.300 0.020 0.000 1.103 130 V CB -0.890 30.928 31.823 -0.010 0.000 0.688 130 V HN 0.489 nan 8.190 nan 0.000 0.480 131 G N -1.211 107.631 108.800 0.070 0.000 3.189 131 G HA2 0.053 4.013 3.960 0.000 0.000 0.225 131 G HA3 0.053 4.013 3.960 0.000 0.000 0.225 131 G C 0.373 175.348 174.900 0.124 0.000 1.159 131 G CA 0.006 45.148 45.100 0.071 0.000 0.763 131 G HN 0.728 nan 8.290 nan 0.000 0.549 132 H N 1.294 120.428 119.070 0.107 0.000 2.964 132 H HA 0.323 4.879 4.556 0.000 0.000 0.328 132 H C 0.456 175.930 175.328 0.242 0.000 1.030 132 H CA 0.194 56.341 56.048 0.166 0.000 1.445 132 H CB 0.342 30.230 29.762 0.210 0.000 1.449 132 H HN 0.075 nan 8.280 nan 0.000 0.581 133 R N 3.969 124.204 120.500 -0.443 0.000 2.407 133 R HA 0.179 4.519 4.340 0.000 0.000 0.303 133 R C 0.269 176.261 176.300 -0.514 0.000 0.981 133 R CA -1.011 54.929 56.100 -0.266 0.000 0.905 133 R CB 0.765 30.986 30.300 -0.132 0.000 1.099 133 R HN 0.812 nan 8.270 nan 0.000 0.459 134 N N 0.734 119.288 118.700 -0.242 0.000 2.366 134 N HA -0.014 4.726 4.740 0.000 0.000 0.277 134 N C 0.645 176.142 175.510 -0.021 0.000 1.275 134 N CA -0.071 52.838 53.050 -0.236 0.000 0.964 134 N CB 0.124 38.457 38.487 -0.256 0.000 1.167 134 N HN 0.541 nan 8.380 nan 0.000 0.568 135 H N -1.146 117.879 119.070 -0.075 0.000 2.457 135 H HA -0.019 4.538 4.556 0.000 0.000 0.297 135 H C 0.733 176.043 175.328 -0.030 0.000 1.092 135 H CA 0.958 56.979 56.048 -0.045 0.000 1.309 135 H CB 0.236 29.979 29.762 -0.031 0.000 1.382 135 H HN 0.479 nan 8.280 nan 0.000 0.535 136 K N -0.159 120.300 120.400 0.099 0.000 2.444 136 K HA 0.051 4.371 4.320 0.000 0.000 0.193 136 K C 1.024 177.649 176.600 0.041 0.000 1.024 136 K CA 0.465 56.789 56.287 0.062 0.000 1.077 136 K CB 0.870 33.406 32.500 0.059 0.000 0.833 136 K HN 0.445 nan 8.250 nan 0.000 0.517 137 G N 2.059 110.877 108.800 0.030 0.000 2.141 137 G HA2 -0.176 3.784 3.960 0.000 0.000 0.242 137 G HA3 -0.176 3.784 3.960 0.000 0.000 0.242 137 G C -0.570 174.345 174.900 0.026 0.000 0.982 137 G CA -0.176 44.932 45.100 0.013 0.000 0.662 137 G HN 0.263 nan 8.290 nan 0.000 0.527 138 D N 1.432 121.865 120.400 0.056 0.000 2.210 138 D HA 0.510 5.150 4.640 0.000 0.000 0.249 138 D C 1.201 177.605 176.300 0.172 0.000 1.078 138 D CA 0.701 54.759 54.000 0.098 0.000 0.875 138 D CB 1.472 42.347 40.800 0.126 0.000 1.175 138 D HN 0.411 nan 8.370 nan 0.000 0.440 139 T N -2.034 112.583 114.554 0.105 0.000 2.824 139 T HA 0.445 4.795 4.350 0.000 0.000 0.277 139 T C 1.360 175.986 174.700 -0.124 0.000 0.975 139 T CA -0.509 61.627 62.100 0.059 0.000 0.966 139 T CB 1.316 70.185 68.868 0.000 0.000 1.054 139 T HN 0.271 nan 8.240 nan 0.000 0.533 140 A N -0.453 122.053 122.820 -0.523 0.000 1.933 140 A HA -0.036 4.284 4.320 0.000 0.000 0.218 140 A C 2.595 180.084 177.584 -0.158 0.000 1.175 140 A CA 1.533 53.263 52.037 -0.512 0.000 0.628 140 A CB -1.436 17.250 19.000 -0.524 0.000 0.814 140 A HN 0.984 nan 8.150 nan 0.000 0.444 141 C N -0.476 118.762 119.300 -0.103 0.000 2.440 141 C HA -0.081 4.379 4.460 0.000 0.000 0.278 141 C C 2.256 177.244 174.990 -0.003 0.000 1.295 141 C CA 1.282 60.276 59.018 -0.039 0.000 1.738 141 C CB -1.305 26.418 27.740 -0.028 0.000 1.987 141 C HN 0.623 nan 8.230 nan 0.000 0.492 142 D N 0.539 120.942 120.400 0.005 0.000 2.097 142 D HA -0.099 4.541 4.640 0.000 0.000 0.195 142 D C 2.150 178.495 176.300 0.076 0.000 0.989 142 D CA 1.191 55.213 54.000 0.037 0.000 0.827 142 D CB -0.498 40.330 40.800 0.047 0.000 0.966 142 D HN 0.486 nan 8.370 nan 0.000 0.456 143 L N 0.586 121.869 121.223 0.099 0.000 2.046 143 L HA -0.173 4.167 4.340 0.000 0.000 0.208 143 L C 2.510 179.501 176.870 0.202 0.000 1.077 143 L CA 1.053 56.005 54.840 0.187 0.000 0.747 143 L CB -0.409 41.741 42.059 0.151 0.000 0.896 143 L HN -0.010 nan 8.230 nan 0.000 0.432 144 A N 0.255 123.129 122.820 0.090 0.000 1.865 144 A HA -0.281 4.040 4.320 0.000 0.000 0.217 144 A C 2.414 180.052 177.584 0.091 0.000 1.191 144 A CA 2.059 54.140 52.037 0.072 0.000 0.623 144 A CB -0.613 18.401 19.000 0.022 0.000 0.826 144 A HN 0.379 nan 8.150 nan 0.000 0.444 145 R N -1.098 119.439 120.500 0.063 0.000 2.075 145 R HA -0.082 4.258 4.340 0.000 0.000 0.232 145 R C 1.924 178.245 176.300 0.035 0.000 1.126 145 R CA 1.345 57.469 56.100 0.040 0.000 0.963 145 R CB -0.400 29.912 30.300 0.020 0.000 0.858 145 R HN 0.356 nan 8.270 nan 0.000 0.435 146 L N 0.106 121.360 121.223 0.052 0.000 2.081 146 L HA -0.184 4.156 4.340 0.000 0.000 0.212 146 L C 1.109 177.870 176.870 -0.182 0.000 1.080 146 L CA 1.771 56.585 54.840 -0.044 0.000 0.754 146 L CB -0.376 41.687 42.059 0.007 0.000 0.893 146 L HN 0.256 nan 8.230 nan 0.000 0.433 147 Y N -0.870 119.427 120.300 -0.005 0.000 2.571 147 Y HA 0.409 4.959 4.550 0.000 0.000 0.275 147 Y C 1.604 177.495 175.900 -0.014 0.000 1.179 147 Y CA 0.017 58.111 58.100 -0.010 0.000 1.242 147 Y CB -0.182 38.269 38.460 -0.015 0.000 1.126 147 Y HN 0.174 nan 8.280 nan 0.000 0.524 148 G N 1.167 110.010 108.800 0.071 0.000 2.273 148 G HA2 -0.303 3.657 3.960 0.000 0.000 0.280 148 G HA3 -0.303 3.657 3.960 0.000 0.000 0.280 148 G C 0.309 175.236 174.900 0.045 0.000 1.047 148 G CA -0.255 44.870 45.100 0.041 0.000 0.869 148 G HN 0.185 nan 8.290 nan 0.000 0.502 149 R N 0.929 121.462 120.500 0.054 0.000 4.390 149 R HA 0.125 4.465 4.340 0.000 0.000 0.229 149 R C 1.759 178.072 176.300 0.021 0.000 1.674 149 R CA 0.075 56.193 56.100 0.030 0.000 1.526 149 R CB -0.680 29.632 30.300 0.021 0.000 1.418 149 R HN 0.771 nan 8.270 nan 0.000 0.790 150 N N 0.769 119.480 118.700 0.018 0.000 2.132 150 N HA -0.244 4.496 4.740 0.000 0.000 0.191 150 N C 0.739 176.256 175.510 0.011 0.000 1.015 150 N CA 1.285 54.342 53.050 0.013 0.000 0.864 150 N CB 0.107 38.600 38.487 0.010 0.000 1.006 150 N HN 0.445 nan 8.380 nan 0.000 0.430 151 E N 0.526 120.733 120.200 0.012 0.000 2.106 151 E HA -0.050 4.300 4.350 0.000 0.000 0.192 151 E C 2.170 178.778 176.600 0.013 0.000 0.984 151 E CA 0.746 57.153 56.400 0.013 0.000 0.806 151 E CB 0.079 29.788 29.700 0.015 0.000 0.750 151 E HN 0.194 nan 8.360 nan 0.000 0.458 152 V N 1.049 120.970 119.914 0.012 0.000 2.358 152 V HA -0.204 3.916 4.120 0.000 0.000 0.246 152 V C 2.371 178.469 176.094 0.006 0.000 1.047 152 V CA 1.131 63.438 62.300 0.011 0.000 1.035 152 V CB -0.238 31.589 31.823 0.007 0.000 0.658 152 V HN 0.108 nan 8.190 nan 0.000 0.452 153 V N -0.069 119.849 119.914 0.007 0.000 2.287 153 V HA -0.259 3.861 4.120 0.000 0.000 0.248 153 V C 2.560 178.655 176.094 0.002 0.000 1.053 153 V CA 2.428 64.730 62.300 0.004 0.000 1.027 153 V CB -0.840 30.987 31.823 0.007 0.000 0.646 153 V HN 0.559 nan 8.190 nan 0.000 0.447 154 S N 0.157 115.860 115.700 0.004 0.000 2.368 154 S HA -0.196 4.274 4.470 0.000 0.000 0.225 154 S C 1.888 176.489 174.600 0.002 0.000 1.030 154 S CA 1.860 60.062 58.200 0.003 0.000 0.999 154 S CB -0.487 62.716 63.200 0.006 0.000 0.844 154 S HN 0.465 nan 8.310 nan 0.000 0.459 155 L N 1.861 123.087 121.223 0.005 0.000 1.989 155 L HA -0.065 4.275 4.340 0.000 0.000 0.211 155 L C 2.180 179.048 176.870 -0.004 0.000 1.071 155 L CA 1.890 56.733 54.840 0.005 0.000 0.749 155 L CB -0.719 41.348 42.059 0.013 0.000 0.890 155 L HN 0.289 nan 8.230 nan 0.000 0.431 156 M N -1.161 118.435 119.600 -0.006 0.000 2.108 156 M HA -0.262 4.218 4.480 0.000 0.000 0.261 156 M C 2.281 178.571 176.300 -0.016 0.000 1.066 156 M CA 1.968 57.259 55.300 -0.015 0.000 1.107 156 M CB -0.545 32.044 32.600 -0.018 0.000 1.356 156 M HN 0.401 nan 8.290 nan 0.000 0.406 157 Q N -0.061 119.733 119.800 -0.011 0.000 2.224 157 Q HA -0.074 4.266 4.340 0.000 0.000 0.203 157 Q C 2.055 178.048 176.000 -0.011 0.000 0.970 157 Q CA 1.367 57.164 55.803 -0.010 0.000 0.865 157 Q CB -0.232 28.502 28.738 -0.006 0.000 0.922 157 Q HN 0.582 nan 8.270 nan 0.000 0.445 158 A N 0.693 123.507 122.820 -0.010 0.000 2.167 158 A HA -0.050 4.270 4.320 0.000 0.000 0.214 158 A C 0.903 178.477 177.584 -0.017 0.000 1.151 158 A CA 0.801 52.831 52.037 -0.010 0.000 0.735 158 A CB 0.016 19.012 19.000 -0.006 0.000 0.802 158 A HN 0.269 nan 8.150 nan 0.000 0.467 159 N N -1.385 117.300 118.700 -0.024 0.000 2.235 159 N HA 0.353 5.093 4.740 0.000 0.000 0.231 159 N C 0.745 176.233 175.510 -0.037 0.000 1.177 159 N CA 0.687 53.715 53.050 -0.037 0.000 0.874 159 N CB 0.910 39.366 38.487 -0.051 0.000 1.097 159 N HN 0.404 nan 8.380 nan 0.000 0.518 160 G N 0.336 109.120 108.800 -0.026 0.000 2.153 160 G HA2 -0.293 3.667 3.960 0.000 0.000 0.252 160 G HA3 -0.293 3.667 3.960 0.000 0.000 0.252 160 G C 0.610 175.496 174.900 -0.023 0.000 0.994 160 G CA 0.369 45.455 45.100 -0.023 0.000 0.698 160 G HN 0.463 nan 8.290 nan 0.000 0.521 161 A N -0.338 122.466 122.820 -0.026 0.000 2.500 161 A HA 0.719 5.039 4.320 0.000 0.000 0.267 161 A C 1.429 178.999 177.584 -0.022 0.000 1.290 161 A CA 1.237 53.258 52.037 -0.026 0.000 0.928 161 A CB 0.053 19.032 19.000 -0.034 0.000 1.066 161 A HN 1.581 nan 8.150 nan 0.000 0.516 162 G N 0.000 108.790 108.800 -0.017 0.000 5.446 162 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 162 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 162 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 162 G HN 0.000 nan 8.290 nan 0.000 0.925