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 3k3k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPSELTPEER SELKNSIAEF HTYQLDPGSC SSLHAQRIHA PPELVWSIVR DATA SEQUENCE RFDKPQTYKH FIKSCSVEQN FEMRVGCTRD VIVISGLPAN TSTERLDILD DATA SEQUENCE DERRVTGFSI IGGEHRLTNY KSVTTVHRFE KENRIWTVVL ESYVVDMPEG DATA SEQUENCE NSEDDTRMFA DTVVKLNLQK LATVAEAMAR NSG 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 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 P HA 0.110 nan 4.420 nan 0.000 0.262 2 P C 0.625 177.916 177.300 -0.015 0.000 1.182 2 P CA 0.604 63.694 63.100 -0.017 0.000 0.761 2 P CB 0.707 32.396 31.700 -0.019 0.000 0.795 3 S N 0.958 116.658 115.700 -0.001 0.000 2.442 3 S HA -0.119 4.350 4.470 -0.001 0.000 0.236 3 S C 0.576 175.176 174.600 -0.001 0.000 1.007 3 S CA 0.421 58.625 58.200 0.006 0.000 0.965 3 S CB -0.503 62.711 63.200 0.022 0.000 0.773 3 S HN 0.557 nan 8.310 nan 0.000 0.504 4 E N 1.292 121.489 120.200 -0.005 0.000 2.392 4 E HA 0.243 4.592 4.350 -0.001 0.000 0.264 4 E C -0.363 176.223 176.600 -0.025 0.000 1.024 4 E CA -0.279 56.115 56.400 -0.009 0.000 0.903 4 E CB 0.440 30.135 29.700 -0.008 0.000 0.963 4 E HN 0.411 nan 8.360 nan 0.000 0.432 5 L N 2.654 123.861 121.223 -0.026 0.000 2.485 5 L HA 0.028 4.368 4.340 -0.001 0.000 0.275 5 L C 1.124 177.969 176.870 -0.041 0.000 1.207 5 L CA -0.220 54.593 54.840 -0.045 0.000 0.855 5 L CB -0.271 41.762 42.059 -0.043 0.000 1.114 5 L HN 0.657 nan 8.230 nan 0.000 0.485 6 T N -0.469 114.053 114.554 -0.053 0.000 2.813 6 T HA 0.149 4.499 4.350 -0.001 0.000 0.297 6 T C -1.770 172.921 174.700 -0.013 0.000 1.036 6 T CA -1.507 60.574 62.100 -0.031 0.000 1.044 6 T CB 1.055 69.906 68.868 -0.028 0.000 0.993 6 T HN 0.379 nan 8.240 nan 0.000 0.535 7 P HA -0.098 nan 4.420 nan 0.000 0.216 7 P C 1.182 178.502 177.300 0.034 0.000 1.150 7 P CA 1.174 64.282 63.100 0.014 0.000 0.843 7 P CB 0.027 31.736 31.700 0.015 0.000 0.787 8 E N -0.240 119.989 120.200 0.049 0.000 2.072 8 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 8 E C 1.964 178.644 176.600 0.133 0.000 0.985 8 E CA 1.108 57.565 56.400 0.095 0.000 0.801 8 E CB -0.802 28.973 29.700 0.125 0.000 0.750 8 E HN 0.382 nan 8.360 nan 0.000 0.452 9 E N 0.636 120.856 120.200 0.034 0.000 2.058 9 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 9 E C 2.174 178.823 176.600 0.081 0.000 0.997 9 E CA 0.993 57.358 56.400 -0.057 0.000 0.801 9 E CB -0.078 29.428 29.700 -0.322 0.000 0.746 9 E HN 0.131 nan 8.360 nan 0.000 0.450 10 R N 0.212 120.730 120.500 0.030 0.000 2.096 10 R HA -0.073 4.266 4.340 -0.001 0.000 0.235 10 R C 2.558 178.884 176.300 0.043 0.000 1.127 10 R CA 1.262 57.378 56.100 0.026 0.000 0.968 10 R CB -0.159 30.145 30.300 0.007 0.000 0.861 10 R HN 0.016 nan 8.270 nan 0.000 0.440 11 S N 0.571 116.305 115.700 0.058 0.000 2.368 11 S HA -0.146 4.323 4.470 -0.001 0.000 0.224 11 S C 1.722 176.357 174.600 0.058 0.000 1.029 11 S CA 1.188 59.418 58.200 0.050 0.000 0.988 11 S CB -0.101 63.129 63.200 0.049 0.000 0.838 11 S HN 0.242 nan 8.310 nan 0.000 0.462 12 E N 1.161 121.428 120.200 0.111 0.000 2.204 12 E HA 0.012 4.362 4.350 -0.001 0.000 0.194 12 E C 1.507 178.128 176.600 0.036 0.000 0.989 12 E CA 0.758 57.214 56.400 0.093 0.000 0.824 12 E CB -0.163 29.651 29.700 0.190 0.000 0.756 12 E HN 0.467 nan 8.360 nan 0.000 0.477 13 L N -0.379 120.872 121.223 0.047 0.000 2.567 13 L HA 0.117 4.456 4.340 -0.001 0.000 0.225 13 L C 2.028 178.885 176.870 -0.022 0.000 1.119 13 L CA 0.112 54.917 54.840 -0.058 0.000 0.871 13 L CB -0.050 41.953 42.059 -0.092 0.000 1.036 13 L HN -0.013 nan 8.230 nan 0.000 0.459 14 K N 0.578 120.978 120.400 0.001 0.000 2.020 14 K HA -0.182 4.137 4.320 -0.001 0.000 0.212 14 K C 1.807 178.408 176.600 0.002 0.000 1.050 14 K CA 1.649 57.937 56.287 0.002 0.000 0.929 14 K CB -0.087 32.413 32.500 0.001 0.000 0.714 14 K HN 0.291 nan 8.250 nan 0.000 0.443 15 N N 0.383 119.081 118.700 -0.003 0.000 2.149 15 N HA -0.112 4.627 4.740 -0.001 0.000 0.188 15 N C 1.796 177.306 175.510 -0.000 0.000 1.019 15 N CA 1.187 54.227 53.050 -0.016 0.000 0.857 15 N CB -0.331 38.144 38.487 -0.020 0.000 0.997 15 N HN 0.048 nan 8.380 nan 0.000 0.426 16 S N 0.985 116.729 115.700 0.074 0.000 2.368 16 S HA 0.022 4.491 4.470 -0.001 0.000 0.225 16 S C 2.095 176.850 174.600 0.259 0.000 1.030 16 S CA 0.581 58.922 58.200 0.234 0.000 0.999 16 S CB -0.115 63.293 63.200 0.346 0.000 0.844 16 S HN 0.273 nan 8.310 nan 0.000 0.459 17 I N 1.630 122.308 120.570 0.180 0.000 2.252 17 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 17 I C 2.699 178.862 176.117 0.077 0.000 1.102 17 I CA 1.031 62.451 61.300 0.199 0.000 1.385 17 I CB -0.502 37.553 38.000 0.092 0.000 1.064 17 I HN 0.258 nan 8.210 nan 0.000 0.414 18 A N 0.269 123.088 122.820 -0.002 0.000 1.908 18 A HA -0.295 4.024 4.320 -0.001 0.000 0.218 18 A C 2.321 179.808 177.584 -0.162 0.000 1.181 18 A CA 2.229 54.225 52.037 -0.069 0.000 0.627 18 A CB -0.649 18.309 19.000 -0.070 0.000 0.818 18 A HN 0.520 nan 8.150 nan 0.000 0.445 19 E N -2.144 117.903 120.200 -0.255 0.000 2.112 19 E HA -0.071 4.279 4.350 -0.001 0.000 0.190 19 E C 1.046 177.238 176.600 -0.680 0.000 0.979 19 E CA 1.047 57.115 56.400 -0.554 0.000 0.814 19 E CB -0.024 29.168 29.700 -0.846 0.000 0.762 19 E HN 0.610 nan 8.360 nan 0.000 0.460 20 F N -1.786 118.050 119.950 -0.190 0.000 2.752 20 F HA 0.227 4.754 4.527 -0.001 0.000 0.310 20 F C 1.154 176.600 175.800 -0.589 0.000 1.097 20 F CA 0.005 57.772 58.000 -0.389 0.000 1.238 20 F CB 0.764 39.489 39.000 -0.458 0.000 1.061 20 F HN 0.044 nan 8.300 nan 0.000 0.591 21 H N -0.884 118.152 119.070 -0.056 0.000 2.575 21 H HA 0.357 4.913 4.556 -0.001 0.000 0.256 21 H C -0.369 174.844 175.328 -0.191 0.000 1.162 21 H CA 0.166 56.155 56.048 -0.098 0.000 0.969 21 H CB 0.531 30.344 29.762 0.085 0.000 1.796 21 H HN -0.117 nan 8.280 nan 0.000 0.607 22 T N 1.282 115.668 114.554 -0.279 0.000 2.809 22 T HA 0.413 4.762 4.350 -0.001 0.000 0.284 22 T C -0.612 173.910 174.700 -0.296 0.000 0.992 22 T CA -0.386 61.620 62.100 -0.157 0.000 0.957 22 T CB 1.179 69.992 68.868 -0.093 0.000 0.942 22 T HN 0.080 nan 8.240 nan 0.000 0.439 23 Y N 1.158 121.450 120.300 -0.012 0.000 2.509 23 Y HA 0.460 5.010 4.550 -0.001 0.000 0.341 23 Y C 0.508 176.396 175.900 -0.020 0.000 1.038 23 Y CA -1.328 56.761 58.100 -0.019 0.000 1.089 23 Y CB 1.327 39.771 38.460 -0.028 0.000 1.241 23 Y HN 0.272 nan 8.280 nan 0.000 0.468 24 Q N 3.078 122.962 119.800 0.139 0.000 2.377 24 Q HA 0.311 4.650 4.340 -0.001 0.000 0.249 24 Q C -0.814 175.235 176.000 0.082 0.000 1.005 24 Q CA -0.148 55.701 55.803 0.076 0.000 0.912 24 Q CB 0.761 29.525 28.738 0.044 0.000 1.223 24 Q HN 0.606 nan 8.270 nan 0.000 0.459 25 L N 2.499 123.758 121.223 0.060 0.000 2.380 25 L HA 0.181 4.520 4.340 -0.001 0.000 0.273 25 L C 0.488 177.375 176.870 0.029 0.000 1.138 25 L CA -0.331 54.533 54.840 0.039 0.000 0.832 25 L CB 0.512 42.584 42.059 0.022 0.000 1.124 25 L HN 0.316 nan 8.230 nan 0.000 0.454 26 D N 3.867 124.282 120.400 0.025 0.000 2.345 26 D HA 0.199 4.838 4.640 -0.001 0.000 0.247 26 D C -2.159 174.151 176.300 0.018 0.000 1.108 26 D CA -1.171 52.842 54.000 0.022 0.000 0.894 26 D CB 0.946 41.760 40.800 0.023 0.000 1.203 26 D HN 0.218 nan 8.370 nan 0.000 0.430 27 P HA 0.034 nan 4.420 nan 0.000 0.261 27 P C 0.703 178.013 177.300 0.017 0.000 1.165 27 P CA 0.710 63.819 63.100 0.015 0.000 0.759 27 P CB 0.327 32.036 31.700 0.015 0.000 0.772 28 G N 1.776 110.586 108.800 0.016 0.000 2.160 28 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.244 28 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.244 28 G C 0.225 175.138 174.900 0.022 0.000 1.022 28 G CA 0.228 45.339 45.100 0.020 0.000 0.741 28 G HN 0.805 nan 8.290 nan 0.000 0.508 29 S N -1.392 114.317 115.700 0.015 0.000 2.704 29 S HA 0.874 5.343 4.470 -0.001 0.000 0.305 29 S C 0.336 174.933 174.600 -0.005 0.000 1.107 29 S CA -0.169 58.035 58.200 0.008 0.000 0.993 29 S CB 2.795 65.993 63.200 -0.004 0.000 1.110 29 S HN 1.859 nan 8.310 nan 0.000 0.534 30 C N -0.478 118.810 119.300 -0.020 0.000 3.171 30 C HA 0.943 5.402 4.460 -0.001 0.000 0.308 30 C C -0.337 174.570 174.990 -0.138 0.000 1.334 30 C CA -0.599 58.392 59.018 -0.047 0.000 1.473 30 C CB 0.902 28.637 27.740 -0.008 0.000 1.866 30 C HN 0.998 nan 8.230 nan 0.000 0.465 31 S N 0.561 116.142 115.700 -0.197 0.000 2.569 31 S HA 0.867 5.336 4.470 -0.001 0.000 0.280 31 S C -0.989 173.369 174.600 -0.404 0.000 1.111 31 S CA -0.073 57.901 58.200 -0.377 0.000 0.887 31 S CB 1.883 64.930 63.200 -0.255 0.000 1.095 31 S HN 1.492 nan 8.310 nan 0.000 0.476 32 S N 1.882 117.191 115.700 -0.652 0.000 2.546 32 S HA 0.777 5.246 4.470 -0.001 0.000 0.274 32 S C -1.929 172.461 174.600 -0.350 0.000 1.121 32 S CA -0.597 57.295 58.200 -0.514 0.000 0.887 32 S CB 1.348 64.166 63.200 -0.636 0.000 1.094 32 S HN 0.768 nan 8.310 nan 0.000 0.474 33 L N 5.056 126.116 121.223 -0.272 0.000 2.376 33 L HA 0.643 4.982 4.340 -0.001 0.000 0.275 33 L C -1.225 175.485 176.870 -0.266 0.000 0.987 33 L CA -0.100 54.642 54.840 -0.163 0.000 0.828 33 L CB 1.467 43.458 42.059 -0.114 0.000 1.249 33 L HN 0.783 nan 8.230 nan 0.000 0.409 34 H N 3.585 122.653 119.070 -0.004 0.000 2.621 34 H HA 0.876 5.432 4.556 -0.001 0.000 0.360 34 H C -0.947 174.392 175.328 0.017 0.000 1.163 34 H CA -0.655 55.410 56.048 0.029 0.000 1.194 34 H CB 2.153 31.966 29.762 0.085 0.000 1.649 34 H HN 0.798 nan 8.280 nan 0.000 0.532 35 A N 1.825 124.731 122.820 0.143 0.000 2.435 35 A HA 0.460 4.779 4.320 -0.001 0.000 0.304 35 A C -1.040 176.609 177.584 0.108 0.000 1.064 35 A CA -0.653 51.443 52.037 0.099 0.000 0.727 35 A CB 2.376 21.401 19.000 0.042 0.000 1.284 35 A HN 0.574 nan 8.150 nan 0.000 0.415 36 Q N 0.942 120.806 119.800 0.106 0.000 2.263 36 Q HA 0.448 4.787 4.340 -0.001 0.000 0.266 36 Q C -0.874 175.172 176.000 0.077 0.000 1.002 36 Q CA -0.261 55.596 55.803 0.089 0.000 0.790 36 Q CB 1.340 30.137 28.738 0.099 0.000 1.272 36 Q HN 0.767 nan 8.270 nan 0.000 0.435 37 R N 3.882 124.402 120.500 0.033 0.000 2.390 37 R HA 0.564 4.904 4.340 -0.001 0.000 0.291 37 R C -0.708 175.550 176.300 -0.069 0.000 1.070 37 R CA -0.080 56.014 56.100 -0.009 0.000 1.014 37 R CB 0.581 30.818 30.300 -0.104 0.000 1.007 37 R HN 0.744 nan 8.270 nan 0.000 0.466 38 I N 4.160 124.688 120.570 -0.070 0.000 2.478 38 I HA 0.178 4.348 4.170 -0.001 0.000 0.287 38 I C -0.401 175.647 176.117 -0.115 0.000 1.042 38 I CA -0.835 60.427 61.300 -0.063 0.000 1.067 38 I CB 1.945 39.976 38.000 0.052 0.000 1.233 38 I HN 0.593 nan 8.210 nan 0.000 0.431 39 H N 6.054 125.203 119.070 0.131 0.000 2.923 39 H HA 0.623 5.179 4.556 -0.001 0.000 0.251 39 H C -0.147 175.259 175.328 0.130 0.000 1.741 39 H CA -0.089 56.043 56.048 0.139 0.000 1.387 39 H CB 0.202 30.000 29.762 0.060 0.000 1.740 39 H HN 0.710 nan 8.280 nan 0.000 0.544 40 A N 3.030 125.972 122.820 0.202 0.000 2.601 40 A HA 0.493 4.812 4.320 -0.001 0.000 0.291 40 A C -2.972 174.696 177.584 0.139 0.000 1.075 40 A CA -1.608 50.519 52.037 0.150 0.000 0.671 40 A CB 1.296 20.363 19.000 0.111 0.000 1.277 40 A HN 0.098 nan 8.150 nan 0.000 0.417 41 P HA 0.242 nan 4.420 nan 0.000 0.271 41 P C -1.931 175.413 177.300 0.074 0.000 1.216 41 P CA -1.125 62.025 63.100 0.083 0.000 0.776 41 P CB 0.461 32.201 31.700 0.066 0.000 0.881 42 P HA -0.175 nan 4.420 nan 0.000 0.219 42 P C 0.879 178.230 177.300 0.086 0.000 1.146 42 P CA 1.547 64.675 63.100 0.047 0.000 0.808 42 P CB 0.194 31.881 31.700 -0.021 0.000 0.779 43 E N -0.036 120.209 120.200 0.074 0.000 2.051 43 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 43 E C 2.059 178.735 176.600 0.127 0.000 0.991 43 E CA 0.759 57.229 56.400 0.117 0.000 0.799 43 E CB -1.100 28.644 29.700 0.074 0.000 0.748 43 E HN 0.121 nan 8.360 nan 0.000 0.449 44 L N 0.465 121.738 121.223 0.082 0.000 1.994 44 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 44 L C 2.121 179.021 176.870 0.050 0.000 1.071 44 L CA 1.494 56.368 54.840 0.057 0.000 0.745 44 L CB -0.527 41.563 42.059 0.051 0.000 0.892 44 L HN 0.023 nan 8.230 nan 0.000 0.431 45 V N -0.642 119.316 119.914 0.073 0.000 2.255 45 V HA -0.357 3.762 4.120 -0.001 0.000 0.247 45 V C 2.244 178.376 176.094 0.064 0.000 1.051 45 V CA 2.390 64.724 62.300 0.057 0.000 1.018 45 V CB -1.154 30.717 31.823 0.081 0.000 0.641 45 V HN 0.775 nan 8.190 nan 0.000 0.445 46 W N 1.442 122.700 121.300 -0.070 0.000 2.363 46 W HA -0.245 4.415 4.660 -0.001 0.000 0.296 46 W C 2.713 179.190 176.519 -0.070 0.000 1.212 46 W CA 1.932 59.228 57.345 -0.081 0.000 1.260 46 W CB -0.186 29.228 29.460 -0.077 0.000 1.131 46 W HN 0.519 nan 8.180 nan 0.000 0.530 47 S N 0.526 116.142 115.700 -0.140 0.000 2.419 47 S HA -0.233 4.236 4.470 -0.001 0.000 0.233 47 S C 1.677 176.122 174.600 -0.258 0.000 1.016 47 S CA 1.515 59.574 58.200 -0.235 0.000 0.974 47 S CB -0.867 62.288 63.200 -0.075 0.000 0.786 47 S HN 0.359 nan 8.310 nan 0.000 0.492 48 I N 0.948 121.383 120.570 -0.224 0.000 2.206 48 I HA -0.054 4.115 4.170 -0.001 0.000 0.239 48 I C 2.500 178.358 176.117 -0.432 0.000 1.078 48 I CA 0.758 61.910 61.300 -0.248 0.000 1.367 48 I CB -0.517 37.364 38.000 -0.199 0.000 1.078 48 I HN 0.163 nan 8.210 nan 0.000 0.413 49 V N 2.061 121.661 119.914 -0.523 0.000 2.392 49 V HA -0.279 3.840 4.120 -0.001 0.000 0.249 49 V C 2.586 178.385 176.094 -0.491 0.000 1.059 49 V CA 2.328 64.276 62.300 -0.586 0.000 1.051 49 V CB -0.979 30.691 31.823 -0.254 0.000 0.658 49 V HN 0.536 nan 8.190 nan 0.000 0.455 50 R N 0.181 120.209 120.500 -0.786 0.000 2.276 50 R HA -0.018 4.321 4.340 -0.001 0.000 0.203 50 R C 0.896 177.025 176.300 -0.284 0.000 1.017 50 R CA 0.323 55.932 56.100 -0.818 0.000 1.010 50 R CB -0.167 29.272 30.300 -1.435 0.000 0.900 50 R HN 0.239 nan 8.270 nan 0.000 0.469 51 R N 1.671 122.062 120.500 -0.182 0.000 2.609 51 R HA 0.006 4.345 4.340 -0.001 0.000 0.271 51 R C 0.184 176.540 176.300 0.093 0.000 1.403 51 R CA -0.235 55.861 56.100 -0.007 0.000 1.138 51 R CB -0.312 29.974 30.300 -0.024 0.000 1.142 51 R HN 0.223 nan 8.270 nan 0.000 0.559 52 F N 2.886 122.847 119.950 0.019 0.000 2.202 52 F HA -0.231 4.295 4.527 -0.000 0.000 0.301 52 F C 1.684 177.419 175.800 -0.108 0.000 1.082 52 F CA 1.979 59.988 58.000 0.015 0.000 1.313 52 F CB 0.259 39.341 39.000 0.136 0.000 1.024 52 F HN 0.443 nan 8.300 nan 0.000 0.495 53 D N -1.006 119.290 120.400 -0.172 0.000 2.363 53 D HA -0.089 4.551 4.640 -0.001 0.000 0.220 53 D C 0.374 176.487 176.300 -0.313 0.000 0.994 53 D CA 0.556 54.279 54.000 -0.462 0.000 0.890 53 D CB -0.300 40.105 40.800 -0.659 0.000 0.906 53 D HN 0.200 nan 8.370 nan 0.000 0.530 54 K N 1.073 121.358 120.400 -0.191 0.000 3.206 54 K HA 0.206 4.525 4.320 -0.001 0.000 0.180 54 K C -1.968 174.562 176.600 -0.116 0.000 1.088 54 K CA -1.386 54.816 56.287 -0.141 0.000 0.872 54 K CB 1.936 34.397 32.500 -0.065 0.000 0.976 54 K HN 0.052 nan 8.250 nan 0.000 0.564 55 P HA -0.217 nan 4.420 nan 0.000 0.220 55 P C 1.137 178.070 177.300 -0.611 0.000 1.148 55 P CA 1.148 63.949 63.100 -0.498 0.000 0.803 55 P CB 0.337 31.728 31.700 -0.514 0.000 0.782 56 Q N -0.330 119.259 119.800 -0.351 0.000 2.437 56 Q HA -0.075 4.265 4.340 -0.001 0.000 0.210 56 Q C 1.355 177.217 176.000 -0.230 0.000 0.972 56 Q CA 1.398 57.028 55.803 -0.287 0.000 0.903 56 Q CB -1.824 26.797 28.738 -0.195 0.000 0.967 56 Q HN 0.145 nan 8.270 nan 0.000 0.486 57 T N 0.955 115.427 114.554 -0.137 0.000 2.867 57 T HA -0.118 4.232 4.350 -0.001 0.000 0.268 57 T C 0.970 175.691 174.700 0.035 0.000 1.057 57 T CA 1.693 63.789 62.100 -0.006 0.000 1.136 57 T CB -0.247 68.674 68.868 0.089 0.000 0.874 57 T HN 0.767 nan 8.240 nan 0.000 0.466 58 Y N -0.986 119.228 120.300 -0.142 0.000 2.448 58 Y HA 0.571 5.120 4.550 -0.001 0.000 0.257 58 Y C 0.283 176.055 175.900 -0.214 0.000 1.089 58 Y CA -1.047 56.964 58.100 -0.148 0.000 1.245 58 Y CB 0.386 38.798 38.460 -0.081 0.000 1.282 58 Y HN -0.149 nan 8.280 nan 0.000 0.529 59 K N 1.028 121.073 120.400 -0.592 0.000 2.156 59 K HA 0.358 4.677 4.320 -0.001 0.000 0.250 59 K C -1.349 174.993 176.600 -0.430 0.000 0.955 59 K CA -0.906 55.093 56.287 -0.480 0.000 0.855 59 K CB 1.460 33.651 32.500 -0.514 0.000 1.101 59 K HN 0.192 nan 8.250 nan 0.000 0.434 60 H N 0.199 119.173 119.070 -0.160 0.000 2.482 60 H HA 0.220 4.775 4.556 -0.001 0.000 0.344 60 H C -0.457 174.835 175.328 -0.059 0.000 1.151 60 H CA 0.106 56.012 56.048 -0.236 0.000 1.300 60 H CB 0.375 29.913 29.762 -0.372 0.000 1.494 60 H HN 0.570 nan 8.280 nan 0.000 0.542 61 F N -1.354 118.645 119.950 0.082 0.000 2.795 61 F HA -0.214 4.313 4.527 -0.000 0.000 0.297 61 F C -0.362 175.429 175.800 -0.014 0.000 0.699 61 F CA 0.002 58.028 58.000 0.044 0.000 1.384 61 F CB -1.909 37.140 39.000 0.082 0.000 1.672 61 F HN 0.361 nan 8.300 nan 0.000 0.345 62 I N 1.130 121.733 120.570 0.055 0.000 2.325 62 I HA 0.099 4.269 4.170 -0.001 0.000 0.291 62 I C 1.450 177.550 176.117 -0.029 0.000 1.019 62 I CA -0.130 61.158 61.300 -0.020 0.000 1.302 62 I CB 1.516 39.446 38.000 -0.116 0.000 1.401 62 I HN 0.138 nan 8.210 nan 0.000 0.485 63 K N 4.603 124.993 120.400 -0.016 0.000 2.044 63 K HA 0.003 4.323 4.320 -0.001 0.000 0.204 63 K C 0.400 176.969 176.600 -0.052 0.000 1.049 63 K CA 0.920 57.193 56.287 -0.023 0.000 0.945 63 K CB 0.359 32.852 32.500 -0.011 0.000 0.724 63 K HN 0.763 nan 8.250 nan 0.000 0.440 64 S N -1.587 114.071 115.700 -0.070 0.000 2.588 64 S HA 0.377 4.846 4.470 -0.001 0.000 0.269 64 S C -1.474 173.052 174.600 -0.124 0.000 1.157 64 S CA -1.196 56.949 58.200 -0.091 0.000 0.824 64 S CB 1.628 64.783 63.200 -0.074 0.000 1.126 64 S HN 0.207 nan 8.310 nan 0.000 0.464 65 C N 2.700 121.908 119.300 -0.153 0.000 2.431 65 C HA 0.891 5.350 4.460 -0.001 0.000 0.321 65 C C -0.242 174.631 174.990 -0.195 0.000 1.202 65 C CA 0.292 59.188 59.018 -0.203 0.000 1.398 65 C CB 0.439 28.015 27.740 -0.273 0.000 2.047 65 C HN 1.271 nan 8.230 nan 0.000 0.465 66 S N 5.436 121.029 115.700 -0.179 0.000 2.500 66 S HA 0.888 5.357 4.470 -0.001 0.000 0.301 66 S C -0.463 174.033 174.600 -0.173 0.000 1.092 66 S CA -0.339 57.769 58.200 -0.152 0.000 1.030 66 S CB 1.409 64.553 63.200 -0.094 0.000 1.031 66 S HN 1.732 nan 8.310 nan 0.000 0.483 67 V N 0.115 119.918 119.914 -0.184 0.000 3.164 67 V HA 0.740 4.859 4.120 -0.001 0.000 0.313 67 V C -0.141 175.945 176.094 -0.013 0.000 1.188 67 V CA -1.377 60.826 62.300 -0.160 0.000 1.058 67 V CB 1.003 32.513 31.823 -0.522 0.000 1.110 67 V HN 1.123 nan 8.190 nan 0.000 0.453 68 E N 0.036 120.303 120.200 0.112 0.000 2.418 68 E HA 0.104 4.453 4.350 -0.001 0.000 0.261 68 E C 0.514 177.192 176.600 0.130 0.000 1.070 68 E CA -0.206 56.270 56.400 0.127 0.000 0.931 68 E CB 0.666 30.461 29.700 0.159 0.000 0.954 68 E HN 0.585 nan 8.360 nan 0.000 0.439 69 Q N 1.623 121.473 119.800 0.084 0.000 2.047 69 Q HA -0.184 4.155 4.340 -0.001 0.000 0.211 69 Q C 0.424 176.478 176.000 0.091 0.000 1.005 69 Q CA 2.055 57.898 55.803 0.067 0.000 0.866 69 Q CB -0.178 28.588 28.738 0.046 0.000 0.938 69 Q HN 0.546 nan 8.270 nan 0.000 0.414 70 N N 0.063 118.821 118.700 0.097 0.000 2.908 70 N HA 0.087 4.826 4.740 -0.001 0.000 0.316 70 N C -1.025 174.561 175.510 0.127 0.000 1.619 70 N CA -0.275 52.833 53.050 0.096 0.000 1.045 70 N CB -0.050 38.468 38.487 0.052 0.000 1.357 70 N HN 0.116 nan 8.380 nan 0.000 0.501 71 F N 2.329 122.292 119.950 0.021 0.000 2.276 71 F HA -0.202 4.325 4.527 -0.001 0.000 0.428 71 F C 0.692 176.509 175.800 0.029 0.000 0.915 71 F CA 0.280 58.300 58.000 0.032 0.000 1.051 71 F CB 0.316 39.339 39.000 0.039 0.000 0.847 71 F HN 0.148 nan 8.300 nan 0.000 0.511 72 E N 7.250 127.136 120.200 -0.523 0.000 2.113 72 E HA 0.244 4.593 4.350 -0.001 0.000 0.273 72 E C -0.569 175.482 176.600 -0.914 0.000 0.924 72 E CA -0.676 55.366 56.400 -0.596 0.000 0.764 72 E CB 1.015 30.556 29.700 -0.264 0.000 1.104 72 E HN 0.689 nan 8.360 nan 0.000 0.406 73 M N 6.311 125.321 119.600 -0.983 0.000 2.350 73 M HA 0.208 4.687 4.480 -0.001 0.000 0.338 73 M C -0.648 175.484 176.300 -0.279 0.000 1.559 73 M CA 0.298 55.224 55.300 -0.623 0.000 1.217 73 M CB -0.180 32.281 32.600 -0.232 0.000 1.808 73 M HN 0.538 nan 8.290 nan 0.000 0.458 74 R N 3.156 123.525 120.500 -0.217 0.000 2.680 74 R HA 0.566 4.906 4.340 -0.001 0.000 0.269 74 R C -1.491 174.733 176.300 -0.126 0.000 1.026 74 R CA -1.180 54.839 56.100 -0.135 0.000 0.889 74 R CB 0.823 31.056 30.300 -0.112 0.000 1.241 74 R HN 0.315 nan 8.270 nan 0.000 0.463 75 V N 2.021 121.880 119.914 -0.090 0.000 2.681 75 V HA 0.119 4.239 4.120 -0.001 0.000 0.306 75 V C 1.566 177.624 176.094 -0.060 0.000 1.077 75 V CA 2.240 64.493 62.300 -0.077 0.000 1.224 75 V CB 0.428 32.231 31.823 -0.034 0.000 0.879 75 V HN 1.144 nan 8.190 nan 0.000 0.494 76 G N 2.702 111.468 108.800 -0.057 0.000 2.234 76 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.235 76 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.235 76 G C 0.492 175.396 174.900 0.006 0.000 0.997 76 G CA 0.075 45.168 45.100 -0.013 0.000 0.623 76 G HN 1.437 nan 8.290 nan 0.000 0.514 77 C N 1.682 120.968 119.300 -0.023 0.000 2.656 77 C HA 0.838 5.298 4.460 -0.001 0.000 0.391 77 C C 1.048 176.140 174.990 0.169 0.000 1.300 77 C CA 0.503 59.570 59.018 0.081 0.000 2.302 77 C CB 0.561 28.377 27.740 0.127 0.000 2.655 77 C HN 1.354 nan 8.230 nan 0.000 0.656 78 T N -0.170 114.567 114.554 0.304 0.000 2.930 78 T HA 0.858 5.208 4.350 -0.001 0.000 0.290 78 T C -0.716 174.218 174.700 0.389 0.000 1.052 78 T CA -0.859 61.461 62.100 0.368 0.000 1.017 78 T CB 1.459 70.453 68.868 0.211 0.000 1.137 78 T HN 1.185 nan 8.240 nan 0.000 0.511 79 R N 0.074 120.712 120.500 0.230 0.000 2.774 79 R HA 0.728 5.067 4.340 -0.001 0.000 0.272 79 R C -2.086 174.171 176.300 -0.072 0.000 1.000 79 R CA -0.887 55.179 56.100 -0.058 0.000 0.906 79 R CB 1.356 31.387 30.300 -0.448 0.000 1.227 79 R HN 0.452 nan 8.270 nan 0.000 0.468 80 D N 1.292 121.629 120.400 -0.105 0.000 2.381 80 D HA 0.355 4.995 4.640 -0.001 0.000 0.235 80 D C -0.991 175.232 176.300 -0.128 0.000 1.068 80 D CA -0.367 53.585 54.000 -0.081 0.000 0.832 80 D CB 2.164 42.933 40.800 -0.051 0.000 1.101 80 D HN 0.321 nan 8.370 nan 0.000 0.515 81 V N 4.002 123.841 119.914 -0.124 0.000 2.398 81 V HA 0.438 4.557 4.120 -0.001 0.000 0.286 81 V C 0.336 176.381 176.094 -0.081 0.000 1.026 81 V CA -0.753 61.465 62.300 -0.137 0.000 0.868 81 V CB 1.515 33.229 31.823 -0.182 0.000 0.982 81 V HN 0.433 nan 8.190 nan 0.000 0.443 82 I N 5.738 126.264 120.570 -0.073 0.000 2.330 82 I HA 0.469 4.638 4.170 -0.001 0.000 0.289 82 I C -0.196 175.906 176.117 -0.024 0.000 1.001 82 I CA -0.668 60.606 61.300 -0.043 0.000 1.193 82 I CB 1.743 39.718 38.000 -0.042 0.000 1.345 82 I HN 0.540 nan 8.210 nan 0.000 0.461 83 V N 4.942 124.855 119.914 -0.003 0.000 2.581 83 V HA 0.530 4.650 4.120 -0.001 0.000 0.303 83 V C 0.159 176.278 176.094 0.043 0.000 1.041 83 V CA -0.593 61.729 62.300 0.038 0.000 0.907 83 V CB 1.754 33.607 31.823 0.051 0.000 0.994 83 V HN 0.693 nan 8.190 nan 0.000 0.442 84 I N 1.270 121.899 120.570 0.099 0.000 3.877 84 I HA 0.333 4.503 4.170 -0.001 0.000 0.332 84 I C 1.520 177.690 176.117 0.087 0.000 1.525 84 I CA 0.721 62.074 61.300 0.088 0.000 1.146 84 I CB -0.004 38.055 38.000 0.098 0.000 1.137 84 I HN 0.642 nan 8.210 nan 0.000 0.424 85 S N -0.311 115.371 115.700 -0.030 0.000 2.522 85 S HA 0.312 4.781 4.470 -0.001 0.000 0.227 85 S C 1.102 175.548 174.600 -0.257 0.000 0.986 85 S CA 0.172 58.159 58.200 -0.355 0.000 0.929 85 S CB -0.537 62.303 63.200 -0.600 0.000 0.769 85 S HN 0.547 nan 8.310 nan 0.000 0.529 86 G N 0.927 109.649 108.800 -0.130 0.000 2.415 86 G HA2 0.650 4.609 3.960 -0.001 0.000 0.327 86 G HA3 0.650 4.609 3.960 -0.001 0.000 0.327 86 G C -1.245 173.616 174.900 -0.066 0.000 1.182 86 G CA -0.901 44.134 45.100 -0.109 0.000 0.924 86 G HN 0.347 nan 8.290 nan 0.000 0.470 87 L N 3.504 124.689 121.223 -0.064 0.000 2.342 87 L HA 0.381 4.721 4.340 -0.001 0.000 0.276 87 L C -1.705 175.139 176.870 -0.043 0.000 0.997 87 L CA -1.444 53.371 54.840 -0.041 0.000 0.838 87 L CB 1.776 43.816 42.059 -0.032 0.000 1.224 87 L HN 0.433 nan 8.230 nan 0.000 0.416 88 P HA 0.451 nan 4.420 nan 0.000 0.278 88 P C -0.457 176.822 177.300 -0.034 0.000 1.266 88 P CA -0.676 62.406 63.100 -0.030 0.000 0.807 88 P CB 0.744 32.428 31.700 -0.028 0.000 1.094 89 A N 1.500 124.306 122.820 -0.024 0.000 2.561 89 A HA 0.101 4.420 4.320 -0.001 0.000 0.234 89 A C 0.078 177.643 177.584 -0.032 0.000 1.055 89 A CA 0.049 52.074 52.037 -0.021 0.000 0.756 89 A CB -1.013 17.978 19.000 -0.014 0.000 0.986 89 A HN 0.672 nan 8.150 nan 0.000 0.505 90 N N 0.245 118.925 118.700 -0.033 0.000 2.405 90 N HA 0.528 5.267 4.740 -0.001 0.000 0.299 90 N C -0.887 174.602 175.510 -0.035 0.000 1.075 90 N CA -0.481 52.541 53.050 -0.046 0.000 0.884 90 N CB 1.696 40.146 38.487 -0.062 0.000 1.194 90 N HN 0.553 nan 8.380 nan 0.000 0.491 91 T N 0.943 115.474 114.554 -0.040 0.000 2.794 91 T HA 0.424 4.773 4.350 -0.001 0.000 0.280 91 T C -0.491 174.196 174.700 -0.023 0.000 0.987 91 T CA -0.439 61.642 62.100 -0.031 0.000 0.993 91 T CB 0.893 69.744 68.868 -0.029 0.000 0.939 91 T HN 0.280 nan 8.240 nan 0.000 0.449 92 S N 2.037 117.731 115.700 -0.011 0.000 2.502 92 S HA 0.561 5.031 4.470 -0.001 0.000 0.304 92 S C -0.101 174.512 174.600 0.021 0.000 1.097 92 S CA -0.753 57.458 58.200 0.019 0.000 1.045 92 S CB 1.439 64.669 63.200 0.049 0.000 1.019 92 S HN 0.678 nan 8.310 nan 0.000 0.481 93 T N 3.548 118.132 114.554 0.051 0.000 2.767 93 T HA 0.409 4.759 4.350 -0.001 0.000 0.288 93 T C -0.384 174.397 174.700 0.134 0.000 0.963 93 T CA -0.600 61.542 62.100 0.070 0.000 1.019 93 T CB 0.675 69.585 68.868 0.071 0.000 0.923 93 T HN 0.541 nan 8.240 nan 0.000 0.468 94 E N 1.803 122.101 120.200 0.163 0.000 2.238 94 E HA 0.469 4.819 4.350 -0.001 0.000 0.267 94 E C -0.432 176.420 176.600 0.420 0.000 0.887 94 E CA -0.938 55.646 56.400 0.306 0.000 0.769 94 E CB 2.444 32.282 29.700 0.230 0.000 1.187 94 E HN 0.353 nan 8.360 nan 0.000 0.416 95 R N 2.717 123.473 120.500 0.427 0.000 2.514 95 R HA 0.308 4.648 4.340 -0.001 0.000 0.301 95 R C -1.019 175.428 176.300 0.245 0.000 0.962 95 R CA -0.892 55.394 56.100 0.309 0.000 0.882 95 R CB 0.862 31.276 30.300 0.191 0.000 1.143 95 R HN 0.411 nan 8.270 nan 0.000 0.452 96 L N 4.830 125.954 121.223 -0.164 0.000 2.456 96 L HA 0.126 4.465 4.340 -0.001 0.000 0.277 96 L C 0.008 176.821 176.870 -0.095 0.000 1.124 96 L CA 0.681 55.276 54.840 -0.407 0.000 0.880 96 L CB 0.808 42.235 42.059 -1.054 0.000 1.192 96 L HN 0.734 nan 8.230 nan 0.000 0.463 97 D N 5.090 125.513 120.400 0.038 0.000 2.277 97 D HA 0.235 4.875 4.640 -0.001 0.000 0.209 97 D C 0.041 176.365 176.300 0.039 0.000 0.970 97 D CA 1.132 55.165 54.000 0.056 0.000 0.874 97 D CB 0.485 41.343 40.800 0.096 0.000 0.982 97 D HN 0.446 nan 8.370 nan 0.000 0.504 98 I N 0.581 121.179 120.570 0.046 0.000 2.680 98 I HA 0.250 4.419 4.170 -0.001 0.000 0.291 98 I C -1.648 174.505 176.117 0.060 0.000 1.244 98 I CA -0.849 60.480 61.300 0.048 0.000 1.042 98 I CB 3.099 41.132 38.000 0.056 0.000 1.277 98 I HN -0.295 nan 8.210 nan 0.000 0.423 99 L N 5.924 127.181 121.223 0.057 0.000 2.555 99 L HA 0.542 4.882 4.340 -0.001 0.000 0.264 99 L C -1.649 175.282 176.870 0.102 0.000 0.972 99 L CA 0.022 54.931 54.840 0.116 0.000 0.876 99 L CB 1.422 43.530 42.059 0.083 0.000 1.216 99 L HN 0.492 nan 8.230 nan 0.000 0.415 100 D N 2.906 123.360 120.400 0.090 0.000 2.454 100 D HA 0.258 4.897 4.640 -0.001 0.000 0.247 100 D C 0.070 176.345 176.300 -0.042 0.000 1.129 100 D CA -0.143 53.856 54.000 -0.003 0.000 0.877 100 D CB 1.375 42.122 40.800 -0.088 0.000 1.082 100 D HN 0.524 nan 8.370 nan 0.000 0.537 101 D N 2.101 122.549 120.400 0.079 0.000 2.269 101 D HA -0.096 4.543 4.640 -0.001 0.000 0.208 101 D C 1.284 177.493 176.300 -0.152 0.000 0.963 101 D CA 0.624 54.696 54.000 0.120 0.000 0.864 101 D CB 0.677 41.632 40.800 0.259 0.000 0.936 101 D HN 0.502 nan 8.370 nan 0.000 0.505 102 E N 0.502 120.619 120.200 -0.139 0.000 2.112 102 E HA -0.019 4.330 4.350 -0.001 0.000 0.190 102 E C 1.808 178.255 176.600 -0.255 0.000 0.979 102 E CA 0.578 56.884 56.400 -0.156 0.000 0.814 102 E CB -0.014 29.632 29.700 -0.091 0.000 0.762 102 E HN 0.315 nan 8.360 nan 0.000 0.460 103 R N 0.035 120.354 120.500 -0.301 0.000 2.362 103 R HA 0.249 4.589 4.340 -0.001 0.000 0.227 103 R C -0.057 175.886 176.300 -0.595 0.000 0.905 103 R CA -0.192 55.706 56.100 -0.337 0.000 1.067 103 R CB 0.495 30.679 30.300 -0.193 0.000 1.078 103 R HN -0.012 nan 8.270 nan 0.000 0.516 104 R N 0.550 120.488 120.500 -0.936 0.000 3.201 104 R HA -0.113 4.226 4.340 -0.001 0.000 0.254 104 R C -1.324 174.289 176.300 -1.145 0.000 0.978 104 R CA 0.271 55.337 56.100 -1.722 0.000 0.661 104 R CB -1.747 27.761 30.300 -1.321 0.000 1.170 104 R HN -0.029 nan 8.270 nan 0.000 0.430 105 V N -0.141 119.307 119.914 -0.778 0.000 2.588 105 V HA 0.618 4.738 4.120 -0.001 0.000 0.304 105 V C 0.346 176.463 176.094 0.038 0.000 1.042 105 V CA -0.504 61.545 62.300 -0.419 0.000 0.877 105 V CB 2.168 33.504 31.823 -0.812 0.000 0.996 105 V HN 0.336 nan 8.190 nan 0.000 0.425 106 T N 2.286 116.961 114.554 0.202 0.000 2.865 106 T HA 0.911 5.261 4.350 -0.001 0.000 0.294 106 T C -0.441 174.389 174.700 0.217 0.000 1.119 106 T CA 0.102 62.356 62.100 0.255 0.000 1.007 106 T CB 2.041 71.108 68.868 0.331 0.000 1.225 106 T HN 1.288 nan 8.240 nan 0.000 0.515 107 G N 1.376 110.325 108.800 0.250 0.000 2.667 107 G HA2 0.627 4.587 3.960 -0.001 0.000 0.294 107 G HA3 0.627 4.587 3.960 -0.001 0.000 0.294 107 G C -1.749 173.371 174.900 0.367 0.000 1.467 107 G CA -0.642 44.623 45.100 0.276 0.000 0.852 107 G HN 0.908 nan 8.290 nan 0.000 0.521 108 F N -0.186 119.902 119.950 0.229 0.000 2.643 108 F HA 0.896 5.423 4.527 -0.001 0.000 0.314 108 F C -0.237 175.708 175.800 0.241 0.000 1.096 108 F CA -1.065 57.089 58.000 0.257 0.000 0.953 108 F CB 1.929 41.178 39.000 0.414 0.000 1.345 108 F HN 0.775 nan 8.300 nan 0.000 0.468 109 S N 1.014 116.914 115.700 0.333 0.000 2.570 109 S HA 0.736 5.206 4.470 -0.001 0.000 0.286 109 S C -1.127 173.707 174.600 0.390 0.000 1.099 109 S CA -0.833 57.500 58.200 0.220 0.000 0.913 109 S CB 1.786 65.076 63.200 0.149 0.000 1.085 109 S HN 0.764 nan 8.310 nan 0.000 0.480 110 I N 2.399 123.173 120.570 0.340 0.000 2.312 110 I HA 0.276 4.445 4.170 -0.001 0.000 0.291 110 I C 0.785 177.034 176.117 0.220 0.000 1.031 110 I CA -0.544 60.947 61.300 0.318 0.000 1.293 110 I CB 0.893 39.068 38.000 0.291 0.000 1.403 110 I HN 0.803 nan 8.210 nan 0.000 0.484 111 I N 2.440 123.123 120.570 0.188 0.000 4.139 111 I HA 0.565 4.734 4.170 -0.001 0.000 0.335 111 I C 0.650 176.830 176.117 0.105 0.000 1.327 111 I CA -0.126 61.258 61.300 0.139 0.000 1.112 111 I CB 0.604 38.683 38.000 0.132 0.000 1.058 111 I HN 0.520 nan 8.210 nan 0.000 0.396 112 G N -0.148 108.712 108.800 0.100 0.000 2.608 112 G HA2 0.556 4.515 3.960 -0.001 0.000 0.291 112 G HA3 0.556 4.515 3.960 -0.001 0.000 0.291 112 G C -0.342 174.587 174.900 0.049 0.000 1.425 112 G CA -0.142 44.998 45.100 0.066 0.000 0.787 112 G HN 0.615 nan 8.290 nan 0.000 0.484 113 G N -0.435 108.377 108.800 0.020 0.000 2.499 113 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.232 113 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.232 113 G C -0.248 174.624 174.900 -0.046 0.000 1.251 113 G CA 0.015 45.109 45.100 -0.010 0.000 0.917 113 G HN 0.912 nan 8.290 nan 0.000 0.580 114 E N 1.565 121.707 120.200 -0.097 0.000 2.415 114 E HA 0.347 4.697 4.350 -0.001 0.000 0.263 114 E C 0.867 177.350 176.600 -0.196 0.000 0.995 114 E CA 0.891 57.133 56.400 -0.264 0.000 0.915 114 E CB -0.113 29.375 29.700 -0.352 0.000 0.951 114 E HN 0.814 nan 8.360 nan 0.000 0.449 115 H N -0.092 118.977 119.070 -0.001 0.000 3.211 115 H HA -0.207 4.348 4.556 -0.001 0.000 0.240 115 H C 1.564 176.917 175.328 0.042 0.000 1.148 115 H CA 1.064 57.117 56.048 0.009 0.000 1.160 115 H CB -0.845 28.902 29.762 -0.025 0.000 1.232 115 H HN 0.485 nan 8.280 nan 0.000 0.321 116 R N 1.132 121.692 120.500 0.100 0.000 2.127 116 R HA -0.124 4.215 4.340 -0.001 0.000 0.238 116 R C 1.859 178.219 176.300 0.101 0.000 1.134 116 R CA 1.885 58.046 56.100 0.102 0.000 0.975 116 R CB -0.169 30.172 30.300 0.068 0.000 0.865 116 R HN 0.375 nan 8.270 nan 0.000 0.447 117 L N 1.296 122.570 121.223 0.084 0.000 2.265 117 L HA -0.113 4.227 4.340 -0.001 0.000 0.215 117 L C 2.345 179.272 176.870 0.095 0.000 1.117 117 L CA 2.147 57.032 54.840 0.075 0.000 0.782 117 L CB -0.493 41.599 42.059 0.056 0.000 0.914 117 L HN 0.379 nan 8.230 nan 0.000 0.441 118 T N -4.171 110.461 114.554 0.131 0.000 3.035 118 T HA -0.108 4.242 4.350 -0.001 0.000 0.268 118 T C 1.100 175.883 174.700 0.138 0.000 1.109 118 T CA 0.550 62.735 62.100 0.142 0.000 1.119 118 T CB -0.425 68.546 68.868 0.172 0.000 0.900 118 T HN 0.424 nan 8.240 nan 0.000 0.503 119 N N 0.745 119.526 118.700 0.134 0.000 2.727 119 N HA -0.197 4.543 4.740 -0.001 0.000 0.249 119 N C -0.617 174.965 175.510 0.119 0.000 1.048 119 N CA 0.496 53.614 53.050 0.113 0.000 0.714 119 N CB -2.032 36.499 38.487 0.073 0.000 0.959 119 N HN 0.744 nan 8.380 nan 0.000 0.544 120 Y N 1.162 121.478 120.300 0.027 0.000 2.632 120 Y HA 0.126 4.675 4.550 -0.001 0.000 0.329 120 Y C 0.740 176.606 175.900 -0.056 0.000 1.174 120 Y CA 0.628 58.718 58.100 -0.017 0.000 1.469 120 Y CB 0.493 38.933 38.460 -0.033 0.000 1.242 120 Y HN 0.069 nan 8.280 nan 0.000 0.540 121 K N 4.190 124.291 120.400 -0.499 0.000 2.468 121 K HA 0.566 4.885 4.320 -0.001 0.000 0.252 121 K C -1.640 174.631 176.600 -0.550 0.000 0.932 121 K CA -0.703 55.362 56.287 -0.371 0.000 0.794 121 K CB 1.739 34.167 32.500 -0.119 0.000 1.241 121 K HN 0.584 nan 8.250 nan 0.000 0.428 122 S N 2.353 117.762 115.700 -0.484 0.000 2.549 122 S HA 0.689 5.159 4.470 -0.001 0.000 0.280 122 S C -1.679 172.934 174.600 0.021 0.000 1.109 122 S CA -0.569 57.482 58.200 -0.248 0.000 0.905 122 S CB 1.651 64.648 63.200 -0.338 0.000 1.081 122 S HN 0.303 nan 8.310 nan 0.000 0.477 123 V N 3.015 123.062 119.914 0.222 0.000 2.709 123 V HA 0.628 4.748 4.120 -0.001 0.000 0.308 123 V C -0.512 175.797 176.094 0.359 0.000 1.062 123 V CA -0.590 61.844 62.300 0.224 0.000 0.901 123 V CB 2.144 34.017 31.823 0.083 0.000 1.003 123 V HN 0.941 nan 8.190 nan 0.000 0.425 124 T N 2.880 117.618 114.554 0.307 0.000 2.824 124 T HA 0.671 5.021 4.350 -0.001 0.000 0.282 124 T C -0.175 174.662 174.700 0.229 0.000 0.993 124 T CA -0.513 61.794 62.100 0.345 0.000 0.967 124 T CB 1.621 70.681 68.868 0.321 0.000 0.960 124 T HN 0.936 nan 8.240 nan 0.000 0.441 125 T N -0.283 114.428 114.554 0.262 0.000 2.887 125 T HA 0.781 5.130 4.350 -0.001 0.000 0.288 125 T C -0.672 173.952 174.700 -0.128 0.000 1.021 125 T CA -0.756 61.338 62.100 -0.011 0.000 1.000 125 T CB 1.370 70.277 68.868 0.064 0.000 1.034 125 T HN 0.296 nan 8.240 nan 0.000 0.467 126 V N 3.588 123.250 119.914 -0.420 0.000 2.495 126 V HA 0.496 4.616 4.120 -0.001 0.000 0.298 126 V C -0.592 175.138 176.094 -0.606 0.000 1.031 126 V CA -0.777 61.347 62.300 -0.292 0.000 0.871 126 V CB 1.351 33.149 31.823 -0.042 0.000 0.988 126 V HN 0.938 nan 8.190 nan 0.000 0.432 127 H N 3.819 122.890 119.070 0.002 0.000 2.600 127 H HA 0.499 5.054 4.556 -0.001 0.000 0.357 127 H C -0.449 174.798 175.328 -0.134 0.000 1.106 127 H CA -0.724 55.276 56.048 -0.082 0.000 1.193 127 H CB 2.431 32.202 29.762 0.015 0.000 1.594 127 H HN 0.544 nan 8.280 nan 0.000 0.526 128 R N 2.548 122.907 120.500 -0.235 0.000 2.368 128 R HA 0.392 4.732 4.340 -0.001 0.000 0.302 128 R C -1.369 174.512 176.300 -0.699 0.000 1.002 128 R CA -0.347 55.566 56.100 -0.311 0.000 0.929 128 R CB 0.558 30.706 30.300 -0.252 0.000 1.073 128 R HN 0.298 nan 8.270 nan 0.000 0.464 129 F N 1.582 121.162 119.950 -0.617 0.000 2.551 129 F HA 0.361 4.887 4.527 -0.001 0.000 0.316 129 F C -0.235 174.985 175.800 -0.967 0.000 1.089 129 F CA -0.623 56.783 58.000 -0.990 0.000 0.915 129 F CB 2.330 40.246 39.000 -1.806 0.000 1.186 129 F HN 0.531 nan 8.300 nan 0.000 0.456 130 E N 2.685 122.594 120.200 -0.485 0.000 2.290 130 E HA 0.597 4.946 4.350 -0.001 0.000 0.274 130 E C -1.767 174.857 176.600 0.040 0.000 0.889 130 E CA -0.836 55.456 56.400 -0.181 0.000 0.760 130 E CB 1.888 31.539 29.700 -0.081 0.000 1.206 130 E HN 0.506 nan 8.360 nan 0.000 0.419 131 K N 2.899 123.474 120.400 0.290 0.000 2.546 131 K HA 0.279 4.599 4.320 -0.001 0.000 0.264 131 K C -0.659 176.088 176.600 0.246 0.000 0.937 131 K CA -0.417 56.050 56.287 0.301 0.000 0.833 131 K CB 1.093 33.863 32.500 0.450 0.000 1.378 131 K HN 0.654 nan 8.250 nan 0.000 0.432 132 E N 0.752 121.045 120.200 0.155 0.000 3.374 132 E HA -0.365 3.984 4.350 -0.001 0.000 0.375 132 E C 0.350 177.015 176.600 0.108 0.000 1.535 132 E CA 1.748 58.215 56.400 0.111 0.000 1.664 132 E CB -0.968 28.792 29.700 0.100 0.000 1.707 132 E HN 0.760 nan 8.360 nan 0.000 0.469 133 N N 1.850 120.612 118.700 0.102 0.000 2.331 133 N HA -0.056 4.683 4.740 -0.001 0.000 0.180 133 N C 0.630 176.220 175.510 0.134 0.000 1.019 133 N CA 1.422 54.530 53.050 0.096 0.000 0.881 133 N CB -0.220 38.311 38.487 0.074 0.000 0.972 133 N HN 0.309 nan 8.380 nan 0.000 0.435 134 R N 0.527 121.147 120.500 0.200 0.000 2.349 134 R HA 0.501 4.841 4.340 -0.001 0.000 0.299 134 R C -0.536 175.996 176.300 0.387 0.000 1.027 134 R CA -0.353 55.916 56.100 0.281 0.000 0.958 134 R CB 0.961 31.429 30.300 0.281 0.000 1.047 134 R HN -0.071 nan 8.270 nan 0.000 0.468 135 I N 2.932 123.695 120.570 0.321 0.000 2.412 135 I HA 0.532 4.702 4.170 -0.001 0.000 0.296 135 I C -0.572 175.799 176.117 0.424 0.000 0.987 135 I CA -0.560 60.879 61.300 0.232 0.000 1.180 135 I CB 0.984 39.048 38.000 0.107 0.000 1.340 135 I HN 0.815 nan 8.210 nan 0.000 0.455 136 W N 3.272 124.663 121.300 0.152 0.000 3.018 136 W HA 0.774 5.433 4.660 -0.001 0.000 0.382 136 W C -1.730 174.884 176.519 0.159 0.000 1.161 136 W CA -0.697 56.720 57.345 0.121 0.000 1.144 136 W CB 0.833 30.335 29.460 0.069 0.000 1.499 136 W HN 0.179 nan 8.180 nan 0.000 0.596 137 T N 1.333 116.071 114.554 0.306 0.000 2.900 137 T HA 0.619 4.968 4.350 -0.001 0.000 0.295 137 T C -1.509 173.377 174.700 0.309 0.000 1.044 137 T CA -0.592 61.637 62.100 0.215 0.000 0.995 137 T CB 1.939 70.898 68.868 0.151 0.000 1.072 137 T HN 0.423 nan 8.240 nan 0.000 0.473 138 V N 2.601 122.725 119.914 0.350 0.000 2.531 138 V HA 0.522 4.641 4.120 -0.001 0.000 0.301 138 V C -0.449 175.839 176.094 0.323 0.000 1.034 138 V CA -0.741 61.744 62.300 0.308 0.000 0.865 138 V CB 1.951 33.964 31.823 0.318 0.000 0.995 138 V HN 0.723 nan 8.190 nan 0.000 0.424 139 V N 6.213 126.267 119.914 0.232 0.000 2.427 139 V HA 0.506 4.625 4.120 -0.001 0.000 0.286 139 V C -0.169 176.059 176.094 0.223 0.000 1.034 139 V CA -0.521 61.917 62.300 0.230 0.000 0.893 139 V CB 1.684 33.604 31.823 0.162 0.000 0.982 139 V HN 0.611 nan 8.190 nan 0.000 0.452 140 L N 4.289 125.666 121.223 0.255 0.000 2.307 140 L HA 0.655 4.994 4.340 -0.001 0.000 0.284 140 L C -0.168 176.785 176.870 0.139 0.000 1.023 140 L CA -0.282 54.616 54.840 0.097 0.000 0.810 140 L CB 1.837 43.861 42.059 -0.057 0.000 1.231 140 L HN 0.695 nan 8.230 nan 0.000 0.423 141 E N 2.297 122.577 120.200 0.133 0.000 2.246 141 E HA 0.509 4.858 4.350 -0.001 0.000 0.266 141 E C -1.268 175.492 176.600 0.266 0.000 0.880 141 E CA -0.431 56.134 56.400 0.275 0.000 0.762 141 E CB 1.901 31.780 29.700 0.298 0.000 1.180 141 E HN 0.637 nan 8.360 nan 0.000 0.416 142 S N 2.780 118.708 115.700 0.380 0.000 2.634 142 S HA 0.757 5.227 4.470 -0.001 0.000 0.296 142 S C -1.005 173.760 174.600 0.275 0.000 1.104 142 S CA -0.729 57.660 58.200 0.315 0.000 0.920 142 S CB 1.091 64.589 63.200 0.497 0.000 1.111 142 S HN 0.557 nan 8.310 nan 0.000 0.493 143 Y N -1.894 118.385 120.300 -0.036 0.000 2.655 143 Y HA 0.861 5.411 4.550 -0.001 0.000 0.336 143 Y C -1.725 173.768 175.900 -0.678 0.000 1.154 143 Y CA -1.475 56.371 58.100 -0.422 0.000 1.055 143 Y CB 0.686 38.828 38.460 -0.530 0.000 1.295 143 Y HN 0.574 nan 8.280 nan 0.000 0.465 144 V N 2.029 121.565 119.914 -0.629 0.000 2.876 144 V HA 0.833 4.953 4.120 -0.001 0.000 0.312 144 V C -1.198 174.779 176.094 -0.195 0.000 1.085 144 V CA -0.803 61.193 62.300 -0.507 0.000 0.945 144 V CB 1.814 33.233 31.823 -0.673 0.000 1.017 144 V HN 0.877 nan 8.190 nan 0.000 0.428 145 V N 1.909 121.808 119.914 -0.024 0.000 3.048 145 V HA 0.523 4.643 4.120 -0.001 0.000 0.303 145 V C -1.443 174.694 176.094 0.072 0.000 1.214 145 V CA -0.638 61.718 62.300 0.092 0.000 0.984 145 V CB 2.603 34.581 31.823 0.257 0.000 1.054 145 V HN 0.958 nan 8.190 nan 0.000 0.430 146 D N 4.857 125.305 120.400 0.079 0.000 2.414 146 D HA 0.308 4.948 4.640 -0.001 0.000 0.242 146 D C 0.194 176.538 176.300 0.074 0.000 1.129 146 D CA 0.382 54.422 54.000 0.065 0.000 0.885 146 D CB 0.843 41.681 40.800 0.064 0.000 1.198 146 D HN 0.507 nan 8.370 nan 0.000 0.437 147 M N 2.231 121.865 119.600 0.058 0.000 2.250 147 M HA 0.256 4.736 4.480 -0.001 0.000 0.344 147 M C -2.062 174.270 176.300 0.053 0.000 1.150 147 M CA -1.565 53.769 55.300 0.057 0.000 1.147 147 M CB 0.606 33.232 32.600 0.043 0.000 1.498 147 M HN 0.030 nan 8.290 nan 0.000 0.461 148 P HA 0.095 nan 4.420 nan 0.000 0.279 148 P C -0.669 176.653 177.300 0.036 0.000 1.239 148 P CA -0.242 62.886 63.100 0.047 0.000 0.789 148 P CB 0.508 32.235 31.700 0.046 0.000 0.933 149 E N 1.749 121.969 120.200 0.032 0.000 1.979 149 E HA 0.419 4.768 4.350 -0.001 0.000 0.285 149 E C 0.149 176.762 176.600 0.021 0.000 1.188 149 E CA 0.032 56.447 56.400 0.025 0.000 1.214 149 E CB -0.594 29.120 29.700 0.023 0.000 1.210 149 E HN 0.691 nan 8.360 nan 0.000 0.477 150 G N 1.298 110.111 108.800 0.021 0.000 2.506 150 G HA2 0.026 3.986 3.960 -0.001 0.000 0.292 150 G HA3 0.026 3.986 3.960 -0.001 0.000 0.292 150 G C 0.382 175.292 174.900 0.017 0.000 1.425 150 G CA -0.688 44.423 45.100 0.017 0.000 0.788 150 G HN 0.194 nan 8.290 nan 0.000 0.490 151 N N -0.634 118.074 118.700 0.013 0.000 2.409 151 N HA 0.003 4.743 4.740 -0.001 0.000 0.179 151 N C 0.941 176.458 175.510 0.013 0.000 1.032 151 N CA 1.483 54.541 53.050 0.013 0.000 0.898 151 N CB 0.747 39.240 38.487 0.009 0.000 0.971 151 N HN 0.431 nan 8.380 nan 0.000 0.441 152 S N 0.072 115.779 115.700 0.011 0.000 2.795 152 S HA 0.043 4.512 4.470 -0.001 0.000 0.230 152 S C -1.046 173.559 174.600 0.007 0.000 0.749 152 S CA -0.422 57.784 58.200 0.010 0.000 1.066 152 S CB -0.307 62.895 63.200 0.004 0.000 1.466 152 S HN 0.084 nan 8.310 nan 0.000 0.502 153 E N 2.451 122.658 120.200 0.012 0.000 1.858 153 E HA 0.063 4.412 4.350 -0.001 0.000 0.278 153 E C -0.583 176.027 176.600 0.018 0.000 1.172 153 E CA -0.151 56.256 56.400 0.012 0.000 1.127 153 E CB -0.117 29.592 29.700 0.014 0.000 1.084 153 E HN 0.334 nan 8.360 nan 0.000 0.455 154 D N 2.333 122.739 120.400 0.010 0.000 2.704 154 D HA -0.218 4.422 4.640 -0.001 0.000 0.232 154 D C -0.432 175.886 176.300 0.031 0.000 1.183 154 D CA 1.077 55.086 54.000 0.015 0.000 0.647 154 D CB -0.929 39.887 40.800 0.026 0.000 1.013 154 D HN 0.524 nan 8.370 nan 0.000 0.415 155 D N -0.510 119.906 120.400 0.026 0.000 2.416 155 D HA 0.135 4.774 4.640 -0.001 0.000 0.240 155 D C 0.548 176.873 176.300 0.041 0.000 1.250 155 D CA 0.041 54.063 54.000 0.038 0.000 0.967 155 D CB 0.321 41.142 40.800 0.036 0.000 1.059 155 D HN -0.066 nan 8.370 nan 0.000 0.512 156 T N 2.885 117.468 114.554 0.048 0.000 3.134 156 T HA 0.108 4.457 4.350 -0.001 0.000 0.260 156 T C 1.654 176.413 174.700 0.098 0.000 1.027 156 T CA -0.239 61.895 62.100 0.057 0.000 0.913 156 T CB 0.122 68.998 68.868 0.013 0.000 1.046 156 T HN 0.328 nan 8.240 nan 0.000 0.553 157 R N 0.721 121.278 120.500 0.095 0.000 2.148 157 R HA 0.177 4.516 4.340 -0.001 0.000 0.223 157 R C 2.267 178.657 176.300 0.151 0.000 1.088 157 R CA 0.700 56.875 56.100 0.125 0.000 0.985 157 R CB -0.186 30.209 30.300 0.157 0.000 0.880 157 R HN 0.232 nan 8.270 nan 0.000 0.451 158 M N -0.027 119.656 119.600 0.140 0.000 2.175 158 M HA -0.130 4.349 4.480 -0.001 0.000 0.264 158 M C 1.853 178.241 176.300 0.146 0.000 1.063 158 M CA 1.546 56.930 55.300 0.140 0.000 1.119 158 M CB -0.334 32.337 32.600 0.119 0.000 1.377 158 M HN 0.125 nan 8.290 nan 0.000 0.415 159 F N 0.731 120.678 119.950 -0.005 0.000 2.134 159 F HA -0.179 4.347 4.527 -0.001 0.000 0.299 159 F C 2.224 177.989 175.800 -0.059 0.000 1.097 159 F CA 1.669 59.643 58.000 -0.044 0.000 1.264 159 F CB -0.230 38.715 39.000 -0.091 0.000 1.001 159 F HN 0.187 nan 8.300 nan 0.000 0.479 160 A N 0.234 122.986 122.820 -0.113 0.000 1.873 160 A HA -0.274 4.046 4.320 -0.001 0.000 0.218 160 A C 1.997 179.501 177.584 -0.133 0.000 1.193 160 A CA 2.257 54.149 52.037 -0.242 0.000 0.629 160 A CB -1.172 17.666 19.000 -0.270 0.000 0.826 160 A HN 0.456 nan 8.150 nan 0.000 0.447 161 D N -0.871 119.586 120.400 0.094 0.000 2.123 161 D HA -0.095 4.545 4.640 -0.001 0.000 0.196 161 D C 2.067 178.364 176.300 -0.005 0.000 0.992 161 D CA 1.891 56.023 54.000 0.221 0.000 0.833 161 D CB -0.577 40.423 40.800 0.334 0.000 0.954 161 D HN 0.433 nan 8.370 nan 0.000 0.455 162 T N 0.535 115.052 114.554 -0.063 0.000 2.777 162 T HA -0.100 4.249 4.350 -0.001 0.000 0.266 162 T C 2.228 176.814 174.700 -0.190 0.000 1.040 162 T CA 1.514 63.560 62.100 -0.091 0.000 1.141 162 T CB -0.186 68.645 68.868 -0.060 0.000 0.868 162 T HN 0.158 nan 8.240 nan 0.000 0.444 163 V N 0.091 119.788 119.914 -0.363 0.000 2.453 163 V HA -0.055 4.065 4.120 -0.001 0.000 0.247 163 V C 2.414 178.413 176.094 -0.158 0.000 1.048 163 V CA 0.999 63.111 62.300 -0.313 0.000 1.049 163 V CB -1.326 30.183 31.823 -0.523 0.000 0.672 163 V HN 0.287 nan 8.190 nan 0.000 0.457 164 V N 0.667 120.466 119.914 -0.192 0.000 2.282 164 V HA -0.327 3.792 4.120 -0.001 0.000 0.249 164 V C 2.739 178.726 176.094 -0.179 0.000 1.057 164 V CA 2.828 65.030 62.300 -0.163 0.000 1.032 164 V CB -0.947 30.752 31.823 -0.208 0.000 0.645 164 V HN 0.673 nan 8.190 nan 0.000 0.447 165 K N -0.178 120.070 120.400 -0.254 0.000 2.009 165 K HA -0.190 4.130 4.320 -0.001 0.000 0.210 165 K C 2.128 178.729 176.600 0.002 0.000 1.049 165 K CA 1.790 58.016 56.287 -0.103 0.000 0.929 165 K CB -0.244 32.234 32.500 -0.036 0.000 0.714 165 K HN 0.412 nan 8.250 nan 0.000 0.440 166 L N 0.923 122.151 121.223 0.009 0.000 2.093 166 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 166 L C 2.097 179.087 176.870 0.201 0.000 1.085 166 L CA 0.864 55.750 54.840 0.077 0.000 0.755 166 L CB -0.570 41.480 42.059 -0.014 0.000 0.904 166 L HN 0.236 nan 8.230 nan 0.000 0.435 167 N N 0.327 119.122 118.700 0.158 0.000 2.188 167 N HA -0.118 4.622 4.740 -0.001 0.000 0.184 167 N C 1.953 177.540 175.510 0.128 0.000 1.018 167 N CA 1.159 54.280 53.050 0.119 0.000 0.858 167 N CB -0.285 38.248 38.487 0.076 0.000 0.989 167 N HN 0.284 nan 8.380 nan 0.000 0.426 168 L N 0.986 122.280 121.223 0.117 0.000 2.141 168 L HA -0.138 4.202 4.340 -0.001 0.000 0.209 168 L C 2.275 179.207 176.870 0.103 0.000 1.094 168 L CA 0.977 55.888 54.840 0.120 0.000 0.763 168 L CB -0.319 41.805 42.059 0.108 0.000 0.908 168 L HN 0.204 nan 8.230 nan 0.000 0.437 169 Q N -0.074 119.785 119.800 0.099 0.000 2.084 169 Q HA -0.255 4.084 4.340 -0.001 0.000 0.202 169 Q C 2.214 178.270 176.000 0.094 0.000 0.978 169 Q CA 1.533 57.392 55.803 0.093 0.000 0.844 169 Q CB -0.074 28.720 28.738 0.092 0.000 0.898 169 Q HN 0.364 nan 8.270 nan 0.000 0.426 170 K N 0.666 121.130 120.400 0.105 0.000 2.057 170 K HA -0.185 4.135 4.320 -0.001 0.000 0.207 170 K C 2.066 178.696 176.600 0.050 0.000 1.049 170 K CA 0.841 57.154 56.287 0.043 0.000 0.931 170 K CB -0.113 32.306 32.500 -0.135 0.000 0.714 170 K HN 0.088 nan 8.250 nan 0.000 0.440 171 L N 1.154 122.431 121.223 0.090 0.000 2.012 171 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 171 L C 2.223 179.129 176.870 0.060 0.000 1.073 171 L CA 2.192 57.083 54.840 0.086 0.000 0.748 171 L CB -0.756 41.355 42.059 0.087 0.000 0.891 171 L HN 0.259 nan 8.230 nan 0.000 0.431 172 A N -1.674 121.187 122.820 0.068 0.000 1.877 172 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 172 A C 2.278 179.900 177.584 0.064 0.000 1.186 172 A CA 2.428 54.505 52.037 0.066 0.000 0.620 172 A CB -1.303 17.738 19.000 0.069 0.000 0.822 172 A HN 0.515 nan 8.150 nan 0.000 0.443 173 T N -0.267 114.323 114.554 0.060 0.000 2.652 173 T HA -0.148 4.201 4.350 -0.001 0.000 0.267 173 T C 1.903 176.628 174.700 0.042 0.000 1.039 173 T CA 1.740 63.871 62.100 0.051 0.000 1.153 173 T CB -0.544 68.352 68.868 0.047 0.000 0.863 173 T HN 0.148 nan 8.240 nan 0.000 0.428 174 V N 1.604 121.539 119.914 0.035 0.000 2.255 174 V HA -0.195 3.925 4.120 -0.001 0.000 0.247 174 V C 2.869 178.981 176.094 0.030 0.000 1.051 174 V CA 1.866 64.181 62.300 0.027 0.000 1.018 174 V CB -1.205 30.633 31.823 0.024 0.000 0.641 174 V HN 0.552 nan 8.190 nan 0.000 0.445 175 A N -0.591 122.250 122.820 0.036 0.000 1.898 175 A HA -0.235 4.085 4.320 -0.001 0.000 0.216 175 A C 2.158 179.774 177.584 0.053 0.000 1.181 175 A CA 1.860 53.921 52.037 0.039 0.000 0.620 175 A CB -0.490 18.534 19.000 0.040 0.000 0.819 175 A HN 0.621 nan 8.150 nan 0.000 0.442 176 E N -0.214 120.024 120.200 0.065 0.000 2.110 176 E HA -0.078 4.271 4.350 -0.001 0.000 0.193 176 E C 2.310 178.944 176.600 0.057 0.000 0.988 176 E CA 0.885 57.331 56.400 0.077 0.000 0.804 176 E CB -0.285 29.471 29.700 0.094 0.000 0.745 176 E HN 0.620 nan 8.360 nan 0.000 0.458 177 A N 1.181 124.027 122.820 0.044 0.000 1.851 177 A HA -0.251 4.068 4.320 -0.001 0.000 0.216 177 A C 2.196 179.798 177.584 0.030 0.000 1.195 177 A CA 1.725 53.782 52.037 0.032 0.000 0.622 177 A CB -0.603 18.411 19.000 0.024 0.000 0.831 177 A HN 0.148 nan 8.150 nan 0.000 0.444 178 M N -0.437 119.180 119.600 0.029 0.000 2.108 178 M HA -0.248 4.232 4.480 -0.001 0.000 0.257 178 M C 2.414 178.733 176.300 0.033 0.000 1.071 178 M CA 1.747 57.063 55.300 0.026 0.000 1.093 178 M CB -0.462 32.152 32.600 0.023 0.000 1.345 178 M HN 0.498 nan 8.290 nan 0.000 0.403 179 A N 0.772 123.618 122.820 0.044 0.000 2.067 179 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 179 A C 2.046 179.657 177.584 0.045 0.000 1.158 179 A CA 1.525 53.593 52.037 0.050 0.000 0.661 179 A CB -0.738 18.304 19.000 0.070 0.000 0.801 179 A HN 0.657 nan 8.150 nan 0.000 0.452 180 R N -1.055 119.469 120.500 0.040 0.000 2.299 180 R HA 0.100 4.439 4.340 -0.001 0.000 0.197 180 R C 0.164 176.479 176.300 0.025 0.000 0.971 180 R CA 0.976 57.095 56.100 0.032 0.000 1.030 180 R CB -0.266 30.052 30.300 0.029 0.000 0.932 180 R HN 0.250 nan 8.270 nan 0.000 0.477 181 N N 0.234 118.948 118.700 0.024 0.000 2.280 181 N HA 0.092 4.832 4.740 -0.001 0.000 0.192 181 N C 0.365 175.887 175.510 0.020 0.000 1.109 181 N CA 0.204 53.266 53.050 0.019 0.000 0.855 181 N CB 0.903 39.400 38.487 0.016 0.000 0.974 181 N HN 0.156 nan 8.380 nan 0.000 0.482 182 S N -0.391 115.324 115.700 0.024 0.000 2.324 182 S HA 0.355 4.825 4.470 -0.001 0.000 0.210 182 S C 1.066 175.680 174.600 0.023 0.000 1.027 182 S CA 0.659 58.874 58.200 0.025 0.000 0.945 182 S CB -0.376 62.842 63.200 0.031 0.000 0.908 182 S HN 0.529 nan 8.310 nan 0.000 0.496 183 G N 0.000 108.815 108.800 0.026 0.000 5.446 183 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 183 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 183 G CA 0.000 45.114 45.100 0.023 0.000 0.502 183 G HN 0.000 nan 8.290 nan 0.000 0.925