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 1i3c_1_B DATA FIRST_RESID 7 DATA SEQUENCE PPKVILLVED SKADSRLVQE VLKTSTIDHE LIILRDGLAA XAFLQQQGEY DATA SEQUENCE ENSPRPNLIL LDLNLPKKDG REVLAEIKQN PDLKRIPVVV LTTSHNEDDV DATA SEQUENCE IASYELHVNC YLTKSRNLKD LFKXVQGIES FWLETVTLPA 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.318 177.300 0.031 0.000 1.155 7 P CA 0.000 63.113 63.100 0.022 0.000 0.800 7 P CB 0.000 31.712 31.700 0.019 0.000 0.726 8 P HA 0.123 nan 4.420 nan 0.000 0.266 8 P C 0.086 177.425 177.300 0.065 0.000 1.193 8 P CA 0.132 63.263 63.100 0.052 0.000 0.770 8 P CB 0.769 32.491 31.700 0.037 0.000 0.836 9 K N 1.479 121.934 120.400 0.091 0.000 2.350 9 K HA 0.217 4.539 4.320 0.003 0.000 0.279 9 K C -0.418 176.247 176.600 0.107 0.000 1.027 9 K CA -0.298 56.042 56.287 0.089 0.000 0.969 9 K CB 0.493 33.044 32.500 0.084 0.000 0.954 9 K HN 0.156 nan 8.250 nan 0.000 0.474 10 V N 5.280 125.244 119.914 0.083 0.000 2.407 10 V HA 0.347 4.469 4.120 0.003 0.000 0.278 10 V C 0.442 176.580 176.094 0.073 0.000 1.037 10 V CA -0.633 61.718 62.300 0.086 0.000 0.900 10 V CB 0.727 32.606 31.823 0.094 0.000 0.983 10 V HN 0.531 nan 8.190 nan 0.000 0.459 11 I N 5.874 126.485 120.570 0.069 0.000 2.406 11 I HA 0.406 4.578 4.170 0.003 0.000 0.290 11 I C -0.742 175.363 176.117 -0.020 0.000 0.999 11 I CA -0.705 60.611 61.300 0.027 0.000 1.124 11 I CB 1.857 39.884 38.000 0.045 0.000 1.289 11 I HN 0.411 nan 8.210 nan 0.000 0.441 12 L N 8.024 129.210 121.223 -0.061 0.000 2.287 12 L HA 0.565 4.907 4.340 0.003 0.000 0.287 12 L C -1.200 175.586 176.870 -0.141 0.000 1.022 12 L CA -0.423 54.331 54.840 -0.144 0.000 0.814 12 L CB 1.415 43.375 42.059 -0.166 0.000 1.217 12 L HN 0.515 nan 8.230 nan 0.000 0.420 13 L N 6.532 127.666 121.223 -0.149 0.000 2.305 13 L HA 0.627 4.969 4.340 0.003 0.000 0.284 13 L C -1.136 175.650 176.870 -0.140 0.000 1.013 13 L CA -0.238 54.526 54.840 -0.127 0.000 0.819 13 L CB 1.772 43.774 42.059 -0.096 0.000 1.227 13 L HN 0.399 nan 8.230 nan 0.000 0.417 14 V N 4.604 124.441 119.914 -0.129 0.000 2.293 14 V HA 0.646 4.768 4.120 0.003 0.000 0.275 14 V C -0.496 175.540 176.094 -0.096 0.000 1.021 14 V CA -0.386 61.842 62.300 -0.120 0.000 0.815 14 V CB 0.671 32.424 31.823 -0.117 0.000 1.025 14 V HN 0.814 nan 8.190 nan 0.000 0.448 15 E N 3.181 123.331 120.200 -0.082 0.000 2.321 15 E HA 0.319 4.671 4.350 0.003 0.000 0.281 15 E C 0.011 176.581 176.600 -0.050 0.000 0.910 15 E CA -0.465 55.896 56.400 -0.065 0.000 0.770 15 E CB 1.812 31.474 29.700 -0.063 0.000 1.225 15 E HN 0.545 nan 8.360 nan 0.000 0.417 16 D N 2.003 122.379 120.400 -0.040 0.000 2.367 16 D HA 0.002 4.644 4.640 0.003 0.000 0.207 16 D C 0.232 176.519 176.300 -0.022 0.000 1.034 16 D CA -0.099 53.883 54.000 -0.029 0.000 0.861 16 D CB 0.312 41.097 40.800 -0.025 0.000 0.943 16 D HN 0.171 nan 8.370 nan 0.000 0.515 17 S N 0.563 116.249 115.700 -0.022 0.000 2.455 17 S HA 0.087 4.559 4.470 0.003 0.000 0.278 17 S C 1.242 175.834 174.600 -0.012 0.000 1.216 17 S CA -0.614 57.577 58.200 -0.014 0.000 1.055 17 S CB 0.948 64.140 63.200 -0.013 0.000 0.939 17 S HN -0.051 nan 8.310 nan 0.000 0.494 18 K N 4.286 124.682 120.400 -0.007 0.000 2.026 18 K HA -0.101 4.221 4.320 0.003 0.000 0.208 18 K C 2.324 178.926 176.600 0.002 0.000 1.048 18 K CA 1.522 57.807 56.287 -0.003 0.000 0.929 18 K CB -0.973 31.527 32.500 -0.000 0.000 0.713 18 K HN 0.757 nan 8.250 nan 0.000 0.439 19 A N 2.238 125.061 122.820 0.006 0.000 1.908 19 A HA -0.213 4.109 4.320 0.003 0.000 0.218 19 A C 1.777 179.371 177.584 0.017 0.000 1.181 19 A CA 2.136 54.181 52.037 0.014 0.000 0.627 19 A CB -0.450 18.558 19.000 0.014 0.000 0.818 19 A HN 0.238 nan 8.150 nan 0.000 0.445 20 D N -0.164 120.239 120.400 0.006 0.000 2.149 20 D HA -0.099 4.542 4.640 0.003 0.000 0.201 20 D C 2.505 178.799 176.300 -0.010 0.000 0.972 20 D CA 1.729 55.728 54.000 -0.001 0.000 0.835 20 D CB -0.430 40.362 40.800 -0.013 0.000 0.966 20 D HN 0.594 nan 8.370 nan 0.000 0.476 21 S N 0.575 116.267 115.700 -0.014 0.000 2.383 21 S HA -0.084 4.388 4.470 0.003 0.000 0.227 21 S C 1.962 176.557 174.600 -0.008 0.000 1.026 21 S CA 0.450 58.638 58.200 -0.021 0.000 0.981 21 S CB -0.250 62.934 63.200 -0.026 0.000 0.818 21 S HN 0.104 nan 8.310 nan 0.000 0.472 22 R N 0.674 121.178 120.500 0.006 0.000 2.120 22 R HA 0.144 4.486 4.340 0.003 0.000 0.234 22 R C 2.430 178.753 176.300 0.039 0.000 1.123 22 R CA 1.249 57.362 56.100 0.022 0.000 0.975 22 R CB -0.563 29.753 30.300 0.027 0.000 0.866 22 R HN 0.489 nan 8.270 nan 0.000 0.446 23 L N 0.371 121.619 121.223 0.041 0.000 2.027 23 L HA -0.147 4.195 4.340 0.003 0.000 0.206 23 L C 1.973 178.826 176.870 -0.027 0.000 1.074 23 L CA 1.217 56.097 54.840 0.066 0.000 0.745 23 L CB -0.113 41.992 42.059 0.078 0.000 0.898 23 L HN -0.050 nan 8.230 nan 0.000 0.433 24 V N 0.096 119.980 119.914 -0.049 0.000 2.343 24 V HA -0.321 3.801 4.120 0.003 0.000 0.247 24 V C 2.525 178.586 176.094 -0.056 0.000 1.051 24 V CA 2.123 64.372 62.300 -0.084 0.000 1.036 24 V CB -0.757 31.028 31.823 -0.064 0.000 0.654 24 V HN 0.562 nan 8.190 nan 0.000 0.451 25 Q N -0.375 119.417 119.800 -0.013 0.000 2.096 25 Q HA -0.291 4.051 4.340 0.003 0.000 0.204 25 Q C 2.340 178.359 176.000 0.031 0.000 0.982 25 Q CA 1.943 57.756 55.803 0.017 0.000 0.850 25 Q CB -0.228 28.521 28.738 0.019 0.000 0.901 25 Q HN 0.623 nan 8.270 nan 0.000 0.422 26 E N 0.529 120.753 120.200 0.041 0.000 2.051 26 E HA -0.151 4.201 4.350 0.003 0.000 0.192 26 E C 1.899 178.529 176.600 0.050 0.000 0.991 26 E CA 1.106 57.564 56.400 0.097 0.000 0.799 26 E CB -0.168 29.662 29.700 0.215 0.000 0.748 26 E HN 0.115 nan 8.360 nan 0.000 0.449 27 V N 0.627 120.450 119.914 -0.151 0.000 2.261 27 V HA -0.254 3.868 4.120 0.003 0.000 0.246 27 V C 2.454 178.483 176.094 -0.109 0.000 1.047 27 V CA 1.869 63.981 62.300 -0.313 0.000 1.015 27 V CB -0.504 30.988 31.823 -0.551 0.000 0.642 27 V HN 0.321 nan 8.190 nan 0.000 0.446 28 L N -0.243 120.944 121.223 -0.060 0.000 2.275 28 L HA -0.153 4.189 4.340 0.003 0.000 0.215 28 L C 2.503 179.470 176.870 0.162 0.000 1.119 28 L CA 1.285 56.133 54.840 0.014 0.000 0.790 28 L CB -0.593 41.533 42.059 0.113 0.000 0.919 28 L HN 0.348 nan 8.230 nan 0.000 0.443 29 K N 0.470 120.939 120.400 0.114 0.000 2.063 29 K HA -0.189 4.133 4.320 0.003 0.000 0.208 29 K C 1.803 178.469 176.600 0.109 0.000 1.048 29 K CA 1.910 58.264 56.287 0.112 0.000 0.928 29 K CB -0.007 32.543 32.500 0.083 0.000 0.713 29 K HN 0.375 nan 8.250 nan 0.000 0.442 30 T N -1.782 112.828 114.554 0.093 0.000 3.144 30 T HA 0.104 4.455 4.350 0.003 0.000 0.249 30 T C 0.603 175.344 174.700 0.068 0.000 1.089 30 T CA -0.346 61.803 62.100 0.082 0.000 0.989 30 T CB 0.282 69.203 68.868 0.087 0.000 0.992 30 T HN 0.041 nan 8.240 nan 0.000 0.540 31 S N 2.097 117.838 115.700 0.068 0.000 2.560 31 S HA 0.157 4.629 4.470 0.003 0.000 0.284 31 S C 1.662 176.297 174.600 0.058 0.000 1.327 31 S CA 0.235 58.445 58.200 0.017 0.000 1.055 31 S CB 0.604 63.733 63.200 -0.118 0.000 0.868 31 S HN 0.643 nan 8.310 nan 0.000 0.506 32 T N 2.983 117.555 114.554 0.030 0.000 3.067 32 T HA 0.153 4.505 4.350 0.003 0.000 0.261 32 T C 0.930 175.659 174.700 0.049 0.000 1.110 32 T CA -0.075 62.049 62.100 0.040 0.000 1.113 32 T CB -0.090 68.793 68.868 0.024 0.000 0.917 32 T HN 0.586 nan 8.240 nan 0.000 0.499 33 I N 3.165 123.759 120.570 0.039 0.000 2.352 33 I HA 0.264 4.436 4.170 0.003 0.000 0.290 33 I C -1.214 175.004 176.117 0.168 0.000 1.036 33 I CA -0.582 60.750 61.300 0.055 0.000 1.336 33 I CB 0.453 38.453 38.000 0.000 0.000 1.407 33 I HN -0.004 nan 8.210 nan 0.000 0.497 34 D N 8.530 129.014 120.400 0.140 0.000 2.434 34 D HA 0.176 4.818 4.640 0.003 0.000 0.252 34 D C 0.175 176.598 176.300 0.204 0.000 1.185 34 D CA 0.865 54.955 54.000 0.150 0.000 0.886 34 D CB 0.265 41.105 40.800 0.067 0.000 1.148 34 D HN 0.568 nan 8.370 nan 0.000 0.483 35 H N -0.581 118.496 119.070 0.012 0.000 2.966 35 H HA 0.526 5.084 4.556 0.004 0.000 0.330 35 H C -1.118 174.218 175.328 0.012 0.000 1.292 35 H CA -0.947 55.108 56.048 0.013 0.000 1.127 35 H CB 1.325 31.093 29.762 0.011 0.000 1.863 35 H HN 0.096 nan 8.280 nan 0.000 0.543 36 E N 1.545 121.719 120.200 -0.043 0.000 2.216 36 E HA 0.234 4.586 4.350 0.003 0.000 0.260 36 E C -1.030 175.571 176.600 0.002 0.000 0.880 36 E CA -0.898 55.452 56.400 -0.084 0.000 0.765 36 E CB 2.857 32.550 29.700 -0.013 0.000 1.174 36 E HN 0.417 nan 8.360 nan 0.000 0.417 37 L N 4.564 125.772 121.223 -0.024 0.000 2.264 37 L HA 0.467 4.809 4.340 0.003 0.000 0.289 37 L C -0.875 175.980 176.870 -0.025 0.000 1.044 37 L CA -0.201 54.652 54.840 0.022 0.000 0.807 37 L CB 0.444 42.535 42.059 0.052 0.000 1.192 37 L HN 0.451 nan 8.230 nan 0.000 0.425 38 I N 6.572 127.108 120.570 -0.058 0.000 2.378 38 I HA 0.396 4.567 4.170 0.003 0.000 0.291 38 I C -0.538 175.478 176.117 -0.167 0.000 0.992 38 I CA -0.445 60.784 61.300 -0.118 0.000 1.154 38 I CB 1.517 39.400 38.000 -0.194 0.000 1.315 38 I HN 0.504 nan 8.210 nan 0.000 0.448 39 I N 7.170 127.659 120.570 -0.134 0.000 2.378 39 I HA 0.447 4.619 4.170 0.003 0.000 0.291 39 I C -0.599 175.436 176.117 -0.136 0.000 0.992 39 I CA -0.536 60.687 61.300 -0.127 0.000 1.154 39 I CB 1.584 39.540 38.000 -0.074 0.000 1.315 39 I HN 0.316 nan 8.210 nan 0.000 0.448 40 L N 6.045 127.172 121.223 -0.160 0.000 2.346 40 L HA 0.545 4.887 4.340 0.003 0.000 0.274 40 L C 0.890 177.705 176.870 -0.092 0.000 1.007 40 L CA -0.881 53.879 54.840 -0.134 0.000 0.818 40 L CB 2.091 44.029 42.059 -0.202 0.000 1.284 40 L HN 0.566 nan 8.230 nan 0.000 0.424 41 R N 1.081 121.546 120.500 -0.058 0.000 2.312 41 R HA 0.140 4.482 4.340 0.003 0.000 0.205 41 R C -0.666 175.610 176.300 -0.040 0.000 0.904 41 R CA 0.106 56.180 56.100 -0.043 0.000 1.052 41 R CB -0.160 30.124 30.300 -0.026 0.000 1.014 41 R HN 0.830 nan 8.270 nan 0.000 0.503 42 D N -3.354 117.020 120.400 -0.044 0.000 2.583 42 D HA 0.253 4.895 4.640 0.003 0.000 0.248 42 D C 0.787 177.059 176.300 -0.047 0.000 1.209 42 D CA -0.678 53.300 54.000 -0.037 0.000 0.848 42 D CB 0.564 41.352 40.800 -0.020 0.000 1.431 42 D HN -0.158 nan 8.370 nan 0.000 0.436 43 G N -0.282 108.494 108.800 -0.040 0.000 2.443 43 G HA2 -0.132 3.830 3.960 0.003 0.000 0.219 43 G HA3 -0.132 3.830 3.960 0.003 0.000 0.219 43 G C 1.178 176.055 174.900 -0.039 0.000 1.131 43 G CA 0.428 45.503 45.100 -0.042 0.000 0.775 43 G HN 0.437 nan 8.290 nan 0.000 0.547 44 L N 0.338 121.544 121.223 -0.028 0.000 2.072 44 L HA 0.043 4.385 4.340 0.003 0.000 0.205 44 L C 3.352 180.199 176.870 -0.038 0.000 1.079 44 L CA 0.875 55.703 54.840 -0.021 0.000 0.752 44 L CB -0.347 41.710 42.059 -0.002 0.000 0.906 44 L HN 0.291 nan 8.230 nan 0.000 0.436 45 A N 0.343 123.138 122.820 -0.043 0.000 1.898 45 A HA 0.045 4.367 4.320 0.003 0.000 0.216 45 A C 1.668 179.152 177.584 -0.166 0.000 1.181 45 A CA 1.027 53.014 52.037 -0.083 0.000 0.620 45 A CB -0.598 18.382 19.000 -0.034 0.000 0.819 45 A HN 0.346 nan 8.150 nan 0.000 0.442 49 F N 1.840 121.385 119.950 -0.675 0.000 2.102 49 F HA 0.005 4.535 4.527 0.004 0.000 0.298 49 F C 1.794 177.469 175.800 -0.210 0.000 1.105 49 F CA 2.394 60.025 58.000 -0.616 0.000 1.239 49 F CB -0.141 38.530 39.000 -0.548 0.000 0.991 49 F HN 0.184 nan 8.300 nan 0.000 0.474 50 L N -0.119 121.135 121.223 0.051 0.000 2.093 50 L HA -0.203 4.139 4.340 0.003 0.000 0.208 50 L C 2.233 179.054 176.870 -0.082 0.000 1.085 50 L CA 1.348 56.194 54.840 0.010 0.000 0.755 50 L CB -0.684 41.416 42.059 0.070 0.000 0.904 50 L HN 0.232 nan 8.230 nan 0.000 0.435 51 Q N -0.282 119.474 119.800 -0.073 0.000 2.451 51 Q HA -0.040 4.302 4.340 0.003 0.000 0.206 51 Q C -0.128 175.833 176.000 -0.065 0.000 0.947 51 Q CA -0.058 55.712 55.803 -0.056 0.000 0.937 51 Q CB 0.290 29.008 28.738 -0.032 0.000 1.025 51 Q HN 0.382 nan 8.270 nan 0.000 0.511 52 Q N 0.934 120.669 119.800 -0.109 0.000 2.452 52 Q HA -0.195 4.146 4.340 0.003 0.000 0.318 52 Q C -0.861 175.142 176.000 0.005 0.000 1.386 52 Q CA 0.305 56.061 55.803 -0.079 0.000 0.872 52 Q CB -1.028 27.646 28.738 -0.106 0.000 1.151 52 Q HN 0.363 nan 8.270 nan 0.000 0.417 53 Q N -0.331 119.501 119.800 0.053 0.000 2.235 53 Q HA 0.443 4.785 4.340 0.003 0.000 0.250 53 Q C 1.348 177.420 176.000 0.121 0.000 0.909 53 Q CA 0.758 56.603 55.803 0.071 0.000 0.910 53 Q CB 1.628 30.403 28.738 0.061 0.000 1.223 53 Q HN 0.481 nan 8.270 nan 0.000 0.432 54 G N 3.383 112.221 108.800 0.064 0.000 2.690 54 G HA2 -0.436 3.526 3.960 0.003 0.000 0.334 54 G HA3 -0.436 3.526 3.960 0.003 0.000 0.334 54 G C 0.688 175.595 174.900 0.012 0.000 1.250 54 G CA 0.950 46.075 45.100 0.041 0.000 0.994 54 G HN 0.637 nan 8.290 nan 0.000 0.549 55 E N 0.244 120.424 120.200 -0.033 0.000 2.401 55 E HA 0.054 4.406 4.350 0.003 0.000 0.199 55 E C 1.834 178.293 176.600 -0.236 0.000 1.023 55 E CA 1.131 57.439 56.400 -0.154 0.000 0.859 55 E CB -0.206 29.349 29.700 -0.241 0.000 0.780 55 E HN 0.639 nan 8.360 nan 0.000 0.523 56 Y N 0.224 120.510 120.300 -0.022 0.000 2.468 56 Y HA 0.142 4.694 4.550 0.003 0.000 0.268 56 Y C 1.383 177.213 175.900 -0.117 0.000 1.177 56 Y CA -0.112 57.951 58.100 -0.061 0.000 1.265 56 Y CB 0.246 38.673 38.460 -0.056 0.000 1.103 56 Y HN 0.065 nan 8.280 nan 0.000 0.522 57 E N 0.251 120.465 120.200 0.023 0.000 2.219 57 E HA -0.261 4.091 4.350 0.003 0.000 0.198 57 E C 1.268 177.842 176.600 -0.043 0.000 0.998 57 E CA 1.318 57.708 56.400 -0.015 0.000 0.818 57 E CB -0.107 29.583 29.700 -0.016 0.000 0.741 57 E HN 0.357 nan 8.360 nan 0.000 0.477 58 N N 0.133 118.807 118.700 -0.043 0.000 2.268 58 N HA 0.001 4.743 4.740 0.003 0.000 0.204 58 N C -0.761 174.711 175.510 -0.063 0.000 1.124 58 N CA -0.042 52.980 53.050 -0.047 0.000 0.838 58 N CB 0.497 38.964 38.487 -0.033 0.000 0.994 58 N HN -0.161 nan 8.380 nan 0.000 0.489 59 S N 2.280 117.907 115.700 -0.120 0.000 2.549 59 S HA 0.153 4.625 4.470 0.003 0.000 0.286 59 S C -2.330 172.119 174.600 -0.252 0.000 1.314 59 S CA -0.740 57.308 58.200 -0.253 0.000 1.062 59 S CB 0.690 63.446 63.200 -0.739 0.000 0.865 59 S HN 0.311 nan 8.310 nan 0.000 0.498 60 P HA 0.148 nan 4.420 nan 0.000 0.275 60 P C -0.625 176.663 177.300 -0.021 0.000 1.228 60 P CA -0.580 62.512 63.100 -0.014 0.000 0.786 60 P CB 0.593 32.347 31.700 0.090 0.000 0.927 61 R N 3.504 124.001 120.500 -0.006 0.000 2.347 61 R HA 0.303 4.644 4.340 0.003 0.000 0.304 61 R C -2.201 174.147 176.300 0.080 0.000 1.072 61 R CA -1.551 54.558 56.100 0.016 0.000 0.980 61 R CB -0.165 30.133 30.300 -0.002 0.000 0.986 61 R HN 0.345 nan 8.270 nan 0.000 0.448 62 P HA 0.186 nan 4.420 nan 0.000 0.275 62 P C -0.714 176.619 177.300 0.054 0.000 1.228 62 P CA -0.266 62.898 63.100 0.106 0.000 0.786 62 P CB 0.849 32.616 31.700 0.113 0.000 0.927 63 N N 0.663 119.391 118.700 0.046 0.000 2.392 63 N HA 0.173 4.915 4.740 0.003 0.000 0.177 63 N C -0.242 175.277 175.510 0.015 0.000 1.066 63 N CA 0.332 53.403 53.050 0.036 0.000 0.895 63 N CB 0.084 38.599 38.487 0.047 0.000 0.988 63 N HN 0.216 nan 8.380 nan 0.000 0.457 64 L N 0.140 121.358 121.223 -0.009 0.000 2.505 64 L HA 0.526 4.868 4.340 0.003 0.000 0.259 64 L C -1.989 174.824 176.870 -0.097 0.000 0.952 64 L CA -0.582 54.212 54.840 -0.077 0.000 0.840 64 L CB 1.765 43.782 42.059 -0.069 0.000 1.358 64 L HN -0.126 nan 8.230 nan 0.000 0.409 65 I N 4.851 125.327 120.570 -0.157 0.000 2.436 65 I HA 0.416 4.588 4.170 0.003 0.000 0.289 65 I C -1.247 174.755 176.117 -0.192 0.000 1.010 65 I CA -0.700 60.514 61.300 -0.144 0.000 1.098 65 I CB 1.902 39.833 38.000 -0.115 0.000 1.266 65 I HN 0.374 nan 8.210 nan 0.000 0.434 66 L N 7.118 128.243 121.223 -0.163 0.000 2.287 66 L HA 0.538 4.880 4.340 0.003 0.000 0.287 66 L C -0.784 175.996 176.870 -0.150 0.000 1.022 66 L CA -0.305 54.434 54.840 -0.168 0.000 0.814 66 L CB 1.508 43.485 42.059 -0.138 0.000 1.217 66 L HN 0.399 nan 8.230 nan 0.000 0.420 67 L N 3.512 124.639 121.223 -0.161 0.000 2.410 67 L HA 0.592 4.934 4.340 0.003 0.000 0.270 67 L C -1.031 175.746 176.870 -0.155 0.000 0.983 67 L CA -0.253 54.500 54.840 -0.145 0.000 0.822 67 L CB 1.815 43.792 42.059 -0.137 0.000 1.285 67 L HN 0.448 nan 8.230 nan 0.000 0.409 68 D N 3.845 124.169 120.400 -0.127 0.000 2.198 68 D HA 0.248 4.890 4.640 0.003 0.000 0.245 68 D C 1.003 177.239 176.300 -0.107 0.000 1.079 68 D CA -0.125 53.801 54.000 -0.124 0.000 0.854 68 D CB 1.491 42.236 40.800 -0.091 0.000 1.148 68 D HN 0.699 nan 8.370 nan 0.000 0.456 69 L N 2.718 123.872 121.223 -0.116 0.000 2.201 69 L HA -0.063 4.279 4.340 0.003 0.000 0.212 69 L C 0.617 177.460 176.870 -0.045 0.000 1.105 69 L CA 0.658 55.453 54.840 -0.075 0.000 0.775 69 L CB -0.221 41.804 42.059 -0.057 0.000 0.913 69 L HN 0.262 nan 8.230 nan 0.000 0.440 70 N N 1.371 120.046 118.700 -0.043 0.000 2.500 70 N HA 0.475 5.217 4.740 0.003 0.000 0.236 70 N C -0.773 174.718 175.510 -0.031 0.000 1.022 70 N CA 0.187 53.221 53.050 -0.026 0.000 0.935 70 N CB 1.511 39.989 38.487 -0.014 0.000 1.147 70 N HN 0.097 nan 8.380 nan 0.000 0.512 71 L N 2.033 123.239 121.223 -0.028 0.000 2.376 71 L HA 0.615 4.956 4.340 0.003 0.000 0.258 71 L C -2.339 174.519 176.870 -0.021 0.000 1.013 71 L CA -1.948 52.875 54.840 -0.029 0.000 0.822 71 L CB 2.378 44.414 42.059 -0.038 0.000 1.388 71 L HN 0.154 nan 8.230 nan 0.000 0.413 72 P HA 0.349 nan 4.420 nan 0.000 0.276 72 P C -0.370 176.922 177.300 -0.013 0.000 1.252 72 P CA -0.341 62.752 63.100 -0.013 0.000 0.802 72 P CB 0.735 32.429 31.700 -0.012 0.000 1.035 73 K N -1.650 118.745 120.400 -0.008 0.000 5.191 73 K HA -0.243 4.079 4.320 0.003 0.000 0.418 73 K C 0.264 176.860 176.600 -0.008 0.000 0.479 73 K CA 1.834 58.117 56.287 -0.006 0.000 1.786 73 K CB -1.433 31.064 32.500 -0.005 0.000 1.038 73 K HN 0.672 nan 8.250 nan 0.000 0.609 74 K N 1.455 121.847 120.400 -0.013 0.000 2.589 74 K HA 0.118 4.439 4.320 0.003 0.000 0.253 74 K C -1.538 175.051 176.600 -0.018 0.000 0.974 74 K CA -0.478 55.800 56.287 -0.014 0.000 0.835 74 K CB 1.567 34.058 32.500 -0.016 0.000 1.272 74 K HN 0.010 nan 8.250 nan 0.000 0.444 75 D N 2.887 123.278 120.400 -0.015 0.000 2.586 75 D HA -0.028 4.614 4.640 0.003 0.000 0.234 75 D C 1.059 177.345 176.300 -0.023 0.000 1.132 75 D CA 0.934 54.924 54.000 -0.016 0.000 0.860 75 D CB 1.210 42.003 40.800 -0.011 0.000 1.159 75 D HN 0.775 nan 8.370 nan 0.000 0.490 76 G N 4.156 112.937 108.800 -0.031 0.000 2.498 76 G HA2 -0.241 3.721 3.960 0.003 0.000 0.219 76 G HA3 -0.241 3.721 3.960 0.003 0.000 0.219 76 G C 1.574 176.452 174.900 -0.038 0.000 1.119 76 G CA 0.302 45.376 45.100 -0.043 0.000 0.766 76 G HN 0.525 nan 8.290 nan 0.000 0.552 77 R N 0.028 120.514 120.500 -0.024 0.000 2.115 77 R HA 0.029 4.371 4.340 0.003 0.000 0.230 77 R C 2.345 178.637 176.300 -0.013 0.000 1.111 77 R CA 1.152 57.243 56.100 -0.014 0.000 0.976 77 R CB -0.120 30.179 30.300 -0.003 0.000 0.870 77 R HN 0.427 nan 8.270 nan 0.000 0.445 78 E N 0.055 120.247 120.200 -0.014 0.000 2.112 78 E HA -0.098 4.254 4.350 0.003 0.000 0.190 78 E C 1.994 178.585 176.600 -0.014 0.000 0.979 78 E CA 0.866 57.260 56.400 -0.011 0.000 0.814 78 E CB 0.180 29.874 29.700 -0.010 0.000 0.762 78 E HN 0.056 nan 8.360 nan 0.000 0.460 79 V N 1.619 121.519 119.914 -0.023 0.000 2.287 79 V HA -0.263 3.858 4.120 0.003 0.000 0.248 79 V C 2.328 178.405 176.094 -0.027 0.000 1.053 79 V CA 1.521 63.804 62.300 -0.028 0.000 1.027 79 V CB -0.436 31.362 31.823 -0.041 0.000 0.646 79 V HN 0.253 nan 8.190 nan 0.000 0.447 80 L N 0.998 122.202 121.223 -0.031 0.000 1.989 80 L HA -0.138 4.204 4.340 0.003 0.000 0.211 80 L C 2.471 179.337 176.870 -0.007 0.000 1.071 80 L CA 2.574 57.396 54.840 -0.029 0.000 0.749 80 L CB -1.139 40.898 42.059 -0.037 0.000 0.890 80 L HN 0.223 nan 8.230 nan 0.000 0.431 81 A N -0.785 122.035 122.820 -0.001 0.000 1.883 81 A HA -0.261 4.060 4.320 0.003 0.000 0.217 81 A C 2.189 179.781 177.584 0.014 0.000 1.186 81 A CA 2.034 54.078 52.037 0.012 0.000 0.624 81 A CB -0.785 18.220 19.000 0.009 0.000 0.822 81 A HN 0.649 nan 8.150 nan 0.000 0.444 82 E N -0.583 119.619 120.200 0.003 0.000 2.150 82 E HA -0.108 4.244 4.350 0.003 0.000 0.193 82 E C 1.872 178.472 176.600 0.001 0.000 0.985 82 E CA 0.975 57.376 56.400 0.002 0.000 0.814 82 E CB -0.230 29.468 29.700 -0.004 0.000 0.752 82 E HN 0.711 nan 8.360 nan 0.000 0.466 83 I N 0.980 121.548 120.570 -0.003 0.000 2.202 83 I HA -0.221 3.951 4.170 0.003 0.000 0.242 83 I C 2.087 178.206 176.117 0.002 0.000 1.091 83 I CA 0.878 62.175 61.300 -0.005 0.000 1.368 83 I CB -0.054 37.937 38.000 -0.014 0.000 1.058 83 I HN -0.066 nan 8.210 nan 0.000 0.410 84 K N 0.689 121.098 120.400 0.015 0.000 2.439 84 K HA -0.080 4.242 4.320 0.003 0.000 0.197 84 K C 1.604 178.223 176.600 0.032 0.000 1.041 84 K CA 0.901 57.207 56.287 0.032 0.000 0.970 84 K CB -0.072 32.475 32.500 0.079 0.000 0.773 84 K HN 0.524 nan 8.250 nan 0.000 0.479 85 Q N -0.158 119.658 119.800 0.027 0.000 2.319 85 Q HA 0.056 4.398 4.340 0.003 0.000 0.209 85 Q C 0.162 176.168 176.000 0.009 0.000 0.884 85 Q CA -0.235 55.582 55.803 0.024 0.000 0.938 85 Q CB 0.445 29.201 28.738 0.028 0.000 1.098 85 Q HN 0.084 nan 8.270 nan 0.000 0.517 86 N N 2.271 120.973 118.700 0.003 0.000 2.406 86 N HA 0.060 4.802 4.740 0.003 0.000 0.251 86 N C -1.812 173.694 175.510 -0.006 0.000 1.069 86 N CA -1.723 51.325 53.050 -0.002 0.000 0.947 86 N CB 1.305 39.790 38.487 -0.004 0.000 1.111 86 N HN -0.042 nan 8.380 nan 0.000 0.497 87 P HA -0.138 nan 4.420 nan 0.000 0.218 87 P C 0.135 177.429 177.300 -0.010 0.000 1.146 87 P CA 1.255 64.349 63.100 -0.010 0.000 0.813 87 P CB 0.524 32.219 31.700 -0.008 0.000 0.778 88 D N -1.039 119.355 120.400 -0.010 0.000 2.348 88 D HA 0.100 4.742 4.640 0.003 0.000 0.211 88 D C 1.848 178.142 176.300 -0.011 0.000 0.998 88 D CA 0.610 54.604 54.000 -0.011 0.000 0.873 88 D CB 0.370 41.162 40.800 -0.014 0.000 0.925 88 D HN 0.313 nan 8.370 nan 0.000 0.524 89 L N 0.258 121.475 121.223 -0.010 0.000 2.803 89 L HA 0.094 4.435 4.340 0.003 0.000 0.246 89 L C 2.168 179.034 176.870 -0.008 0.000 1.100 89 L CA -0.068 54.768 54.840 -0.007 0.000 0.919 89 L CB 0.188 42.243 42.059 -0.007 0.000 1.285 89 L HN -0.147 nan 8.230 nan 0.000 0.522 90 K N 1.088 121.482 120.400 -0.010 0.000 2.362 90 K HA -0.229 4.093 4.320 0.003 0.000 0.202 90 K C 1.990 178.581 176.600 -0.014 0.000 1.045 90 K CA 1.364 57.642 56.287 -0.015 0.000 0.936 90 K CB -0.265 32.220 32.500 -0.026 0.000 0.747 90 K HN 0.242 nan 8.250 nan 0.000 0.467 91 R N 1.355 121.850 120.500 -0.008 0.000 2.193 91 R HA 0.089 4.430 4.340 0.003 0.000 0.213 91 R C 0.363 176.670 176.300 0.011 0.000 1.055 91 R CA 0.137 56.238 56.100 0.002 0.000 0.995 91 R CB -0.068 30.235 30.300 0.005 0.000 0.893 91 R HN 0.184 nan 8.270 nan 0.000 0.459 92 I N 3.557 124.127 120.570 -0.000 0.000 2.533 92 I HA 0.107 4.279 4.170 0.003 0.000 0.284 92 I C -2.077 174.017 176.117 -0.038 0.000 1.109 92 I CA -2.017 59.277 61.300 -0.009 0.000 1.412 92 I CB 0.918 38.910 38.000 -0.013 0.000 1.396 92 I HN -0.077 nan 8.210 nan 0.000 0.543 93 P HA 0.074 nan 4.420 nan 0.000 0.267 93 P C -0.832 176.301 177.300 -0.278 0.000 1.205 93 P CA 0.021 63.019 63.100 -0.170 0.000 0.765 93 P CB 0.663 32.223 31.700 -0.235 0.000 0.828 94 V N 5.335 125.091 119.914 -0.263 0.000 2.409 94 V HA 0.234 4.356 4.120 0.003 0.000 0.291 94 V C 0.026 175.927 176.094 -0.323 0.000 1.020 94 V CA -0.590 61.559 62.300 -0.253 0.000 0.848 94 V CB 2.100 33.835 31.823 -0.147 0.000 0.990 94 V HN 0.191 nan 8.190 nan 0.000 0.430 95 V N 6.122 125.815 119.914 -0.368 0.000 2.328 95 V HA 0.336 4.458 4.120 0.003 0.000 0.278 95 V C 0.123 176.068 176.094 -0.247 0.000 1.021 95 V CA -0.550 61.552 62.300 -0.331 0.000 0.838 95 V CB 1.709 33.291 31.823 -0.402 0.000 0.999 95 V HN 0.606 nan 8.190 nan 0.000 0.447 96 V N 6.612 126.373 119.914 -0.254 0.000 2.530 96 V HA 0.335 4.457 4.120 0.003 0.000 0.282 96 V C -0.154 175.739 176.094 -0.335 0.000 1.048 96 V CA -0.209 61.896 62.300 -0.325 0.000 0.997 96 V CB 1.482 33.021 31.823 -0.473 0.000 0.987 96 V HN 0.621 nan 8.190 nan 0.000 0.477 97 L N 6.042 127.099 121.223 -0.276 0.000 2.427 97 L HA 0.717 5.059 4.340 0.003 0.000 0.264 97 L C -0.429 176.323 176.870 -0.196 0.000 0.989 97 L CA 0.560 55.278 54.840 -0.205 0.000 0.865 97 L CB 1.622 43.602 42.059 -0.133 0.000 1.209 97 L HN 0.773 nan 8.230 nan 0.000 0.430 98 T N 1.097 115.521 114.554 -0.217 0.000 2.841 98 T HA 0.391 4.743 4.350 0.003 0.000 0.296 98 T C 0.727 175.401 174.700 -0.043 0.000 1.166 98 T CA 0.213 62.227 62.100 -0.143 0.000 1.007 98 T CB 1.676 70.423 68.868 -0.201 0.000 1.253 98 T HN 0.509 nan 8.240 nan 0.000 0.511 99 T N 1.535 116.091 114.554 0.004 0.000 2.978 99 T HA 0.145 4.497 4.350 0.003 0.000 0.262 99 T C 0.876 175.668 174.700 0.153 0.000 1.063 99 T CA 0.501 62.634 62.100 0.055 0.000 1.140 99 T CB -0.124 68.770 68.868 0.043 0.000 0.886 99 T HN 0.561 nan 8.240 nan 0.000 0.470 100 S N 1.824 117.616 115.700 0.153 0.000 2.552 100 S HA 0.021 4.493 4.470 0.003 0.000 0.289 100 S C 0.942 175.765 174.600 0.372 0.000 1.304 100 S CA -0.229 58.107 58.200 0.226 0.000 1.063 100 S CB 0.120 63.419 63.200 0.166 0.000 0.848 100 S HN 0.690 nan 8.310 nan 0.000 0.499 101 H N 0.419 119.574 119.070 0.141 0.000 3.650 101 H HA 0.135 4.693 4.556 0.004 0.000 0.260 101 H C -0.230 175.112 175.328 0.022 0.000 1.194 101 H CA -0.487 55.630 56.048 0.116 0.000 1.135 101 H CB -0.837 28.981 29.762 0.093 0.000 1.612 101 H HN 0.633 nan 8.280 nan 0.000 0.703 102 N N 1.873 120.339 118.700 -0.389 0.000 2.407 102 N HA -0.107 4.635 4.740 0.003 0.000 0.250 102 N C 0.990 176.400 175.510 -0.166 0.000 1.236 102 N CA 0.327 53.196 53.050 -0.302 0.000 0.879 102 N CB 1.293 39.641 38.487 -0.232 0.000 1.088 102 N HN 0.344 nan 8.380 nan 0.000 0.450 103 E N 0.781 120.905 120.200 -0.126 0.000 2.130 103 E HA -0.327 4.025 4.350 0.003 0.000 0.196 103 E C 0.404 176.948 176.600 -0.093 0.000 0.998 103 E CA 1.588 57.928 56.400 -0.100 0.000 0.806 103 E CB -0.020 29.639 29.700 -0.067 0.000 0.738 103 E HN 0.682 nan 8.360 nan 0.000 0.459 104 D N 0.569 120.923 120.400 -0.078 0.000 2.117 104 D HA -0.157 4.485 4.640 0.003 0.000 0.197 104 D C 1.590 177.858 176.300 -0.053 0.000 0.987 104 D CA 0.956 54.922 54.000 -0.056 0.000 0.829 104 D CB -0.337 40.436 40.800 -0.045 0.000 0.961 104 D HN 0.204 nan 8.370 nan 0.000 0.460 105 D N -0.172 120.191 120.400 -0.062 0.000 2.117 105 D HA -0.082 4.560 4.640 0.003 0.000 0.198 105 D C 2.229 178.478 176.300 -0.085 0.000 0.982 105 D CA 0.346 54.331 54.000 -0.026 0.000 0.828 105 D CB 0.163 40.981 40.800 0.030 0.000 0.967 105 D HN 0.019 nan 8.370 nan 0.000 0.464 106 V N 1.285 121.041 119.914 -0.264 0.000 2.261 106 V HA -0.229 3.893 4.120 0.003 0.000 0.246 106 V C 2.627 178.670 176.094 -0.086 0.000 1.047 106 V CA 1.160 63.172 62.300 -0.480 0.000 1.015 106 V CB -0.358 31.187 31.823 -0.463 0.000 0.642 106 V HN 0.189 nan 8.190 nan 0.000 0.446 107 I N 0.502 121.051 120.570 -0.034 0.000 2.163 107 I HA -0.271 3.901 4.170 0.003 0.000 0.243 107 I C 2.717 178.858 176.117 0.041 0.000 1.085 107 I CA 1.640 62.959 61.300 0.032 0.000 1.347 107 I CB -0.648 37.344 38.000 -0.012 0.000 1.044 107 I HN 0.304 nan 8.210 nan 0.000 0.408 108 A N 0.054 122.877 122.820 0.004 0.000 1.940 108 A HA -0.220 4.102 4.320 0.003 0.000 0.219 108 A C 2.474 180.062 177.584 0.008 0.000 1.176 108 A CA 2.331 54.370 52.037 0.003 0.000 0.631 108 A CB -0.732 18.268 19.000 -0.001 0.000 0.814 108 A HN 0.417 nan 8.150 nan 0.000 0.446 109 S N -1.591 114.118 115.700 0.015 0.000 2.368 109 S HA -0.134 4.338 4.470 0.003 0.000 0.224 109 S C 1.777 176.335 174.600 -0.069 0.000 1.029 109 S CA 1.454 59.650 58.200 -0.007 0.000 0.988 109 S CB -0.544 62.708 63.200 0.087 0.000 0.838 109 S HN 0.695 nan 8.310 nan 0.000 0.462 110 Y N 1.875 122.183 120.300 0.013 0.000 2.373 110 Y HA -0.018 4.533 4.550 0.002 0.000 0.293 110 Y C 2.547 178.386 175.900 -0.101 0.000 1.129 110 Y CA 0.704 58.799 58.100 -0.009 0.000 1.226 110 Y CB -0.032 38.419 38.460 -0.014 0.000 1.000 110 Y HN 0.174 nan 8.280 nan 0.000 0.549 111 E N 0.228 120.440 120.200 0.021 0.000 2.150 111 E HA -0.140 4.212 4.350 0.003 0.000 0.193 111 E C 1.805 178.273 176.600 -0.220 0.000 0.985 111 E CA 0.901 57.235 56.400 -0.110 0.000 0.814 111 E CB -0.326 29.341 29.700 -0.055 0.000 0.752 111 E HN 0.508 nan 8.360 nan 0.000 0.466 112 L N -0.127 121.035 121.223 -0.102 0.000 2.650 112 L HA 0.026 4.368 4.340 0.003 0.000 0.235 112 L C -0.185 176.706 176.870 0.035 0.000 1.149 112 L CA 0.266 55.081 54.840 -0.042 0.000 0.887 112 L CB -0.649 41.408 42.059 -0.003 0.000 1.021 112 L HN 0.284 nan 8.230 nan 0.000 0.441 113 H N -3.049 116.053 119.070 0.052 0.000 2.969 113 H HA -0.130 4.428 4.556 0.003 0.000 0.269 113 H C 0.338 175.687 175.328 0.034 0.000 1.230 113 H CA 0.286 56.372 56.048 0.064 0.000 1.123 113 H CB -1.531 28.262 29.762 0.051 0.000 1.289 113 H HN 0.133 nan 8.280 nan 0.000 0.364 114 V N 0.816 120.755 119.914 0.043 0.000 2.763 114 V HA -0.071 4.050 4.120 0.003 0.000 0.306 114 V C 1.192 177.297 176.094 0.018 0.000 1.059 114 V CA 0.820 63.090 62.300 -0.049 0.000 1.138 114 V CB 0.882 32.588 31.823 -0.194 0.000 0.940 114 V HN 0.485 nan 8.190 nan 0.000 0.489 115 N N 3.531 122.251 118.700 0.032 0.000 2.188 115 N HA 0.020 4.762 4.740 0.003 0.000 0.184 115 N C 0.167 175.852 175.510 0.293 0.000 1.018 115 N CA 1.498 54.656 53.050 0.179 0.000 0.858 115 N CB -0.122 38.433 38.487 0.113 0.000 0.989 115 N HN 0.923 nan 8.380 nan 0.000 0.426 116 C N -3.543 115.839 119.300 0.136 0.000 3.239 116 C HA 0.562 5.024 4.460 0.003 0.000 0.329 116 C C -1.396 173.611 174.990 0.028 0.000 1.252 116 C CA -1.793 57.366 59.018 0.235 0.000 1.323 116 C CB -0.044 27.927 27.740 0.384 0.000 1.663 116 C HN 0.300 nan 8.230 nan 0.000 0.487 117 Y N 1.598 121.875 120.300 -0.040 0.000 2.328 117 Y HA 0.789 5.340 4.550 0.001 0.000 0.336 117 Y C -1.172 174.755 175.900 0.044 0.000 0.960 117 Y CA -0.736 57.309 58.100 -0.091 0.000 1.134 117 Y CB 0.998 39.356 38.460 -0.170 0.000 1.166 117 Y HN 0.785 nan 8.280 nan 0.000 0.464 118 L N 4.950 126.155 121.223 -0.030 0.000 2.365 118 L HA 0.487 4.829 4.340 0.003 0.000 0.273 118 L C -0.314 176.548 176.870 -0.012 0.000 1.000 118 L CA -0.454 54.419 54.840 0.055 0.000 0.819 118 L CB 2.354 44.421 42.059 0.013 0.000 1.284 118 L HN 0.578 nan 8.230 nan 0.000 0.418 119 T N 2.649 117.273 114.554 0.116 0.000 2.733 119 T HA 0.307 4.659 4.350 0.003 0.000 0.294 119 T C 0.046 174.768 174.700 0.037 0.000 0.956 119 T CA -0.731 61.431 62.100 0.103 0.000 0.987 119 T CB 0.315 69.290 68.868 0.177 0.000 0.920 119 T HN 0.332 nan 8.240 nan 0.000 0.470 120 K N 2.712 123.114 120.400 0.003 0.000 2.511 120 K HA 0.096 4.418 4.320 0.003 0.000 0.280 120 K C 0.609 177.211 176.600 0.004 0.000 1.008 120 K CA -0.008 56.278 56.287 -0.003 0.000 1.050 120 K CB 0.275 32.767 32.500 -0.012 0.000 0.889 120 K HN 0.503 nan 8.250 nan 0.000 0.484 121 S N 2.289 117.995 115.700 0.010 0.000 2.566 121 S HA 0.003 4.475 4.470 0.003 0.000 0.280 121 S C 1.312 175.914 174.600 0.002 0.000 1.343 121 S CA -0.357 57.848 58.200 0.009 0.000 1.036 121 S CB 0.728 63.942 63.200 0.023 0.000 0.866 121 S HN 0.516 nan 8.310 nan 0.000 0.526 122 R N 1.027 121.523 120.500 -0.007 0.000 2.189 122 R HA 0.038 4.380 4.340 0.003 0.000 0.223 122 R C -0.031 176.270 176.300 0.002 0.000 1.092 122 R CA 0.763 56.857 56.100 -0.010 0.000 0.989 122 R CB -0.073 30.216 30.300 -0.019 0.000 0.876 122 R HN 0.516 nan 8.270 nan 0.000 0.457 123 N N 0.224 118.930 118.700 0.010 0.000 2.269 123 N HA 0.137 4.879 4.740 0.003 0.000 0.304 123 N C 0.659 176.189 175.510 0.033 0.000 1.072 123 N CA -0.337 52.723 53.050 0.017 0.000 0.802 123 N CB 2.206 40.700 38.487 0.013 0.000 1.348 123 N HN -0.104 nan 8.380 nan 0.000 0.484 124 L N 1.313 122.559 121.223 0.038 0.000 2.131 124 L HA -0.165 4.176 4.340 0.003 0.000 0.210 124 L C 2.519 179.447 176.870 0.098 0.000 1.092 124 L CA 1.329 56.209 54.840 0.066 0.000 0.759 124 L CB -0.198 41.897 42.059 0.061 0.000 0.903 124 L HN 0.622 nan 8.230 nan 0.000 0.435 125 K N 0.227 120.661 120.400 0.055 0.000 2.063 125 K HA -0.230 4.092 4.320 0.003 0.000 0.208 125 K C 1.537 178.195 176.600 0.097 0.000 1.048 125 K CA 1.981 58.293 56.287 0.043 0.000 0.928 125 K CB 0.011 32.511 32.500 0.001 0.000 0.713 125 K HN 0.280 nan 8.250 nan 0.000 0.442 126 D N 0.583 121.029 120.400 0.076 0.000 2.194 126 D HA -0.112 4.530 4.640 0.003 0.000 0.204 126 D C 1.870 178.226 176.300 0.094 0.000 0.964 126 D CA 0.519 54.565 54.000 0.077 0.000 0.846 126 D CB -0.064 40.762 40.800 0.044 0.000 0.962 126 D HN 0.173 nan 8.370 nan 0.000 0.490 127 L N 0.185 121.463 121.223 0.092 0.000 2.083 127 L HA -0.077 4.265 4.340 0.003 0.000 0.209 127 L C 2.004 178.928 176.870 0.091 0.000 1.083 127 L CA 1.232 56.115 54.840 0.072 0.000 0.752 127 L CB -0.728 41.365 42.059 0.056 0.000 0.899 127 L HN -0.099 nan 8.230 nan 0.000 0.433 128 F N 0.508 120.463 119.950 0.007 0.000 2.095 128 F HA -0.168 4.359 4.527 -0.001 0.000 0.298 128 F C 1.655 177.464 175.800 0.014 0.000 1.104 128 F CA 1.252 59.258 58.000 0.010 0.000 1.232 128 F CB -0.118 38.887 39.000 0.008 0.000 0.987 128 F HN 0.002 nan 8.300 nan 0.000 0.475 132 Q N 0.995 120.723 119.800 -0.120 0.000 2.119 132 Q HA -0.076 4.266 4.340 0.003 0.000 0.201 132 Q C 2.173 178.176 176.000 0.006 0.000 0.972 132 Q CA 1.969 57.726 55.803 -0.077 0.000 0.847 132 Q CB -0.209 28.514 28.738 -0.026 0.000 0.903 132 Q HN 0.746 nan 8.270 nan 0.000 0.433 133 G N 0.733 109.552 108.800 0.033 0.000 2.408 133 G HA2 -0.208 3.754 3.960 0.003 0.000 0.217 133 G HA3 -0.208 3.754 3.960 0.003 0.000 0.217 133 G C 1.381 176.364 174.900 0.138 0.000 1.150 133 G CA 0.452 45.595 45.100 0.071 0.000 0.776 133 G HN 0.223 nan 8.290 nan 0.000 0.542 134 I N 0.235 120.892 120.570 0.145 0.000 2.179 134 I HA -0.133 4.038 4.170 0.003 0.000 0.242 134 I C 2.753 179.033 176.117 0.271 0.000 1.088 134 I CA 1.215 62.683 61.300 0.279 0.000 1.357 134 I CB -0.150 37.946 38.000 0.160 0.000 1.051 134 I HN 0.179 nan 8.210 nan 0.000 0.409 135 E N 1.309 121.573 120.200 0.107 0.000 2.031 135 E HA -0.235 4.117 4.350 0.003 0.000 0.193 135 E C 2.289 178.922 176.600 0.056 0.000 0.994 135 E CA 2.161 58.587 56.400 0.043 0.000 0.800 135 E CB -0.062 29.608 29.700 -0.049 0.000 0.752 135 E HN 0.513 nan 8.360 nan 0.000 0.447 136 S N -0.178 115.558 115.700 0.060 0.000 2.368 136 S HA -0.155 4.316 4.470 0.003 0.000 0.225 136 S C 2.065 176.691 174.600 0.043 0.000 1.030 136 S CA 1.117 59.344 58.200 0.045 0.000 0.999 136 S CB -0.740 62.492 63.200 0.055 0.000 0.844 136 S HN 0.322 nan 8.310 nan 0.000 0.459 137 F N 0.910 120.826 119.950 -0.056 0.000 2.118 137 F HA 0.208 4.737 4.527 0.004 0.000 0.293 137 F C 1.852 177.495 175.800 -0.261 0.000 1.102 137 F CA 0.737 58.620 58.000 -0.195 0.000 1.247 137 F CB -0.532 38.288 39.000 -0.300 0.000 1.017 137 F HN 0.179 nan 8.300 nan 0.000 0.475 138 W N 0.127 121.416 121.300 -0.019 0.000 2.518 138 W HA 0.062 4.724 4.660 0.003 0.000 0.273 138 W C 1.841 178.285 176.519 -0.124 0.000 1.247 138 W CA 0.666 57.953 57.345 -0.097 0.000 1.288 138 W CB -0.243 29.238 29.460 0.035 0.000 1.107 138 W HN -0.031 nan 8.180 nan 0.000 0.586 139 L N -0.614 120.656 121.223 0.079 0.000 2.590 139 L HA 0.156 4.498 4.340 0.003 0.000 0.227 139 L C 1.458 178.303 176.870 -0.043 0.000 1.099 139 L CA 0.774 55.623 54.840 0.014 0.000 0.872 139 L CB -0.056 41.994 42.059 -0.015 0.000 1.088 139 L HN -0.007 nan 8.230 nan 0.000 0.479 140 E N -1.370 118.779 120.200 -0.086 0.000 2.467 140 E HA 0.063 4.414 4.350 0.003 0.000 0.213 140 E C 1.433 177.944 176.600 -0.148 0.000 0.823 140 E CA 0.398 56.744 56.400 -0.090 0.000 1.233 140 E CB 0.676 30.341 29.700 -0.057 0.000 1.233 140 E HN 0.192 nan 8.360 nan 0.000 0.585 141 T N 0.906 115.297 114.554 -0.272 0.000 3.021 141 T HA 0.106 4.458 4.350 0.003 0.000 0.245 141 T C 1.001 175.428 174.700 -0.454 0.000 1.028 141 T CA 0.080 61.963 62.100 -0.362 0.000 1.139 141 T CB 0.392 68.979 68.868 -0.469 0.000 0.884 141 T HN -0.142 nan 8.240 nan 0.000 0.457 142 V N 2.792 122.325 119.914 -0.634 0.000 2.811 142 V HA 0.185 4.307 4.120 0.003 0.000 0.302 142 V C 0.445 176.409 176.094 -0.217 0.000 1.063 142 V CA 0.057 62.053 62.300 -0.507 0.000 1.088 142 V CB 1.113 32.580 31.823 -0.594 0.000 0.982 142 V HN 0.295 nan 8.190 nan 0.000 0.485 143 T N 6.384 120.854 114.554 -0.140 0.000 2.811 143 T HA 0.462 4.814 4.350 0.003 0.000 0.309 143 T C -0.085 174.610 174.700 -0.008 0.000 1.005 143 T CA -0.165 61.899 62.100 -0.060 0.000 0.955 143 T CB -0.092 68.748 68.868 -0.046 0.000 0.970 143 T HN 0.324 nan 8.240 nan 0.000 0.496 144 L N 5.629 126.863 121.223 0.019 0.000 2.436 144 L HA 0.409 4.750 4.340 0.003 0.000 0.265 144 L C -1.212 175.685 176.870 0.045 0.000 1.168 144 L CA -1.860 53.017 54.840 0.062 0.000 0.815 144 L CB 0.111 42.214 42.059 0.074 0.000 1.109 144 L HN 0.391 nan 8.230 nan 0.000 0.462 145 P HA 0.260 nan 4.420 nan 0.000 0.274 145 P C -0.784 176.533 177.300 0.028 0.000 1.231 145 P CA -0.454 62.668 63.100 0.036 0.000 0.790 145 P CB 1.291 33.015 31.700 0.040 0.000 0.951 146 A N 0.000 122.832 122.820 0.020 0.000 2.254 146 A HA 0.000 4.322 4.320 0.003 0.000 0.244 146 A CA 0.000 52.047 52.037 0.016 0.000 0.836 146 A CB 0.000 19.007 19.000 0.012 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486