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 1h32_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEVAPGDVAI DGQGHVARPL TDAPGDPVEG RRLMTDRSVG NCIACHEVTE DATA SEQUENCE MXXXQFPGTV GPSLDGVAAR YPEAMIRGIL VNSKNVFPET VMPAYYRVEG DATA SEQUENCE FNRPGIAFTS KPIEGEIRPL MTAGQIEDVV AYLMTLTQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 E N 1.257 121.482 120.200 0.041 0.000 2.238 2 E HA 0.543 4.893 4.350 -0.000 0.000 0.267 2 E C -0.684 175.962 176.600 0.077 0.000 0.887 2 E CA -1.158 55.276 56.400 0.055 0.000 0.769 2 E CB 2.689 32.434 29.700 0.074 0.000 1.187 2 E HN 0.418 nan 8.360 nan 0.000 0.416 3 V N 2.147 122.113 119.914 0.085 0.000 2.470 3 V HA 0.233 4.352 4.120 -0.000 0.000 0.276 3 V C 0.489 176.705 176.094 0.205 0.000 1.040 3 V CA -0.394 61.973 62.300 0.112 0.000 1.008 3 V CB 0.433 32.312 31.823 0.094 0.000 0.990 3 V HN 0.771 nan 8.190 nan 0.000 0.477 4 A N 6.968 129.876 122.820 0.146 0.000 2.407 4 A HA 0.479 4.799 4.320 -0.000 0.000 0.248 4 A C -0.804 176.828 177.584 0.080 0.000 1.082 4 A CA -1.059 51.046 52.037 0.115 0.000 0.785 4 A CB -0.044 18.980 19.000 0.041 0.000 1.020 4 A HN 0.704 nan 8.150 nan 0.000 0.489 5 P HA -0.267 nan 4.420 nan 0.000 0.222 5 P C 1.554 178.819 177.300 -0.059 0.000 1.159 5 P CA 2.482 65.399 63.100 -0.305 0.000 0.920 5 P CB 0.001 31.428 31.700 -0.454 0.000 0.793 6 G N -1.598 107.174 108.800 -0.047 0.000 2.586 6 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 6 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 6 G C 0.769 175.678 174.900 0.015 0.000 1.128 6 G CA 0.782 45.871 45.100 -0.018 0.000 0.774 6 G HN 0.264 nan 8.290 nan 0.000 0.543 7 D N -0.512 119.915 120.400 0.044 0.000 2.469 7 D HA 0.128 4.768 4.640 -0.000 0.000 0.213 7 D C 0.557 176.895 176.300 0.064 0.000 1.135 7 D CA -0.147 53.882 54.000 0.049 0.000 0.834 7 D CB 1.162 41.992 40.800 0.049 0.000 1.009 7 D HN 0.036 nan 8.370 nan 0.000 0.507 8 V N 1.794 121.762 119.914 0.090 0.000 2.572 8 V HA 0.323 4.443 4.120 -0.000 0.000 0.291 8 V C 0.736 176.865 176.094 0.058 0.000 1.039 8 V CA -0.719 61.636 62.300 0.091 0.000 1.055 8 V CB 1.037 32.941 31.823 0.135 0.000 0.969 8 V HN 0.133 nan 8.190 nan 0.000 0.482 9 A N 7.080 129.927 122.820 0.044 0.000 2.354 9 A HA 0.670 4.990 4.320 -0.000 0.000 0.281 9 A C -0.313 177.291 177.584 0.033 0.000 1.174 9 A CA -0.152 51.903 52.037 0.031 0.000 0.828 9 A CB -0.215 18.799 19.000 0.023 0.000 1.099 9 A HN 0.776 nan 8.150 nan 0.000 0.516 10 I N 3.562 124.148 120.570 0.027 0.000 2.439 10 I HA 0.197 4.367 4.170 -0.000 0.000 0.283 10 I C -0.350 175.773 176.117 0.010 0.000 1.023 10 I CA -0.793 60.524 61.300 0.028 0.000 1.100 10 I CB 1.727 39.747 38.000 0.032 0.000 1.238 10 I HN 0.883 nan 8.210 nan 0.000 0.445 11 D N 4.751 125.153 120.400 0.004 0.000 2.356 11 D HA 0.053 4.693 4.640 -0.000 0.000 0.258 11 D C 1.446 177.718 176.300 -0.048 0.000 1.279 11 D CA -0.114 53.868 54.000 -0.030 0.000 1.016 11 D CB 0.548 41.314 40.800 -0.057 0.000 1.107 11 D HN 0.513 nan 8.370 nan 0.000 0.544 12 G N -1.756 106.998 108.800 -0.077 0.000 2.484 12 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 12 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 12 G C 1.088 175.929 174.900 -0.098 0.000 1.130 12 G CA 0.198 45.253 45.100 -0.075 0.000 0.784 12 G HN 0.363 nan 8.290 nan 0.000 0.543 13 Q N -0.289 119.411 119.800 -0.166 0.000 2.319 13 Q HA 0.194 4.534 4.340 -0.000 0.000 0.202 13 Q C 1.682 177.659 176.000 -0.039 0.000 0.896 13 Q CA 0.574 56.259 55.803 -0.197 0.000 0.942 13 Q CB 0.855 29.298 28.738 -0.492 0.000 1.083 13 Q HN 0.512 nan 8.270 nan 0.000 0.510 14 G N 1.054 109.859 108.800 0.007 0.000 2.175 14 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 14 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 14 G C -0.096 174.902 174.900 0.163 0.000 0.982 14 G CA -0.004 45.135 45.100 0.064 0.000 0.641 14 G HN 0.390 nan 8.290 nan 0.000 0.527 15 H N -0.406 118.620 119.070 -0.074 0.000 2.629 15 H HA 0.560 5.116 4.556 -0.000 0.000 0.357 15 H C 0.292 175.603 175.328 -0.029 0.000 1.121 15 H CA -0.017 55.998 56.048 -0.056 0.000 1.406 15 H CB 1.403 31.129 29.762 -0.060 0.000 1.456 15 H HN 0.196 nan 8.280 nan 0.000 0.579 16 V N 1.994 121.961 119.914 0.087 0.000 2.409 16 V HA 0.346 4.465 4.120 -0.000 0.000 0.290 16 V C 0.944 177.060 176.094 0.036 0.000 1.017 16 V CA -0.366 61.964 62.300 0.050 0.000 0.841 16 V CB 1.187 33.028 31.823 0.030 0.000 1.003 16 V HN 0.989 nan 8.190 nan 0.000 0.426 17 A N 5.176 128.018 122.820 0.036 0.000 1.975 17 A HA 0.181 4.501 4.320 -0.000 0.000 0.215 17 A C 1.146 178.738 177.584 0.014 0.000 1.170 17 A CA 0.760 52.814 52.037 0.028 0.000 0.656 17 A CB 0.111 19.127 19.000 0.027 0.000 0.821 17 A HN 0.709 nan 8.150 nan 0.000 0.449 18 R N -0.162 120.345 120.500 0.010 0.000 2.604 18 R HA 0.462 4.802 4.340 -0.000 0.000 0.287 18 R C -2.858 173.438 176.300 -0.005 0.000 0.970 18 R CA -2.179 53.923 56.100 0.004 0.000 0.946 18 R CB 0.655 30.959 30.300 0.007 0.000 1.127 18 R HN 0.048 nan 8.270 nan 0.000 0.473 19 P HA -0.005 nan 4.420 nan 0.000 0.268 19 P C 0.221 177.504 177.300 -0.029 0.000 1.208 19 P CA 0.073 63.159 63.100 -0.024 0.000 0.777 19 P CB 0.575 32.263 31.700 -0.019 0.000 0.875 20 L N -0.304 120.885 121.223 -0.058 0.000 2.599 20 L HA 0.089 4.429 4.340 -0.000 0.000 0.230 20 L C 1.141 177.986 176.870 -0.042 0.000 1.141 20 L CA 0.864 55.659 54.840 -0.075 0.000 0.877 20 L CB -0.186 41.753 42.059 -0.200 0.000 1.009 20 L HN 0.453 nan 8.230 nan 0.000 0.447 21 T N -1.888 112.648 114.554 -0.030 0.000 2.821 21 T HA 0.119 4.469 4.350 -0.000 0.000 0.306 21 T C -0.317 174.379 174.700 -0.006 0.000 1.313 21 T CA -0.544 61.550 62.100 -0.011 0.000 1.012 21 T CB 1.618 70.478 68.868 -0.012 0.000 1.298 21 T HN 0.217 nan 8.240 nan 0.000 0.502 22 D N 0.990 121.390 120.400 0.001 0.000 2.350 22 D HA 0.219 4.859 4.640 -0.000 0.000 0.213 22 D C 0.813 177.113 176.300 0.000 0.000 1.031 22 D CA -0.117 53.883 54.000 0.001 0.000 0.861 22 D CB -0.145 40.657 40.800 0.005 0.000 0.926 22 D HN 0.606 nan 8.370 nan 0.000 0.520 23 A N 2.302 125.122 122.820 -0.000 0.000 2.440 23 A HA 0.427 4.747 4.320 -0.000 0.000 0.251 23 A C -2.018 175.564 177.584 -0.004 0.000 1.089 23 A CA -1.022 51.014 52.037 -0.001 0.000 0.779 23 A CB -0.042 18.958 19.000 0.001 0.000 1.022 23 A HN 0.112 nan 8.150 nan 0.000 0.492 24 P HA 0.201 nan 4.420 nan 0.000 0.271 24 P C 0.273 177.572 177.300 -0.003 0.000 1.216 24 P CA 0.148 63.246 63.100 -0.003 0.000 0.776 24 P CB 0.796 32.495 31.700 -0.001 0.000 0.881 25 G N 1.717 110.515 108.800 -0.004 0.000 2.378 25 G HA2 0.122 4.082 3.960 -0.000 0.000 0.255 25 G HA3 0.122 4.082 3.960 -0.000 0.000 0.255 25 G C -0.401 174.503 174.900 0.007 0.000 1.270 25 G CA -0.135 44.965 45.100 -0.001 0.000 0.876 25 G HN 0.480 nan 8.290 nan 0.000 0.521 26 D N 3.223 123.628 120.400 0.008 0.000 2.411 26 D HA 0.219 4.859 4.640 -0.000 0.000 0.225 26 D C -0.855 175.462 176.300 0.028 0.000 1.156 26 D CA -2.462 51.546 54.000 0.013 0.000 0.874 26 D CB 1.807 42.610 40.800 0.004 0.000 1.034 26 D HN 0.135 nan 8.370 nan 0.000 0.502 27 P HA -0.146 nan 4.420 nan 0.000 0.220 27 P C 1.469 178.826 177.300 0.095 0.000 1.148 27 P CA 0.391 63.565 63.100 0.123 0.000 0.803 27 P CB 0.539 32.321 31.700 0.136 0.000 0.782 28 V N 0.947 120.883 119.914 0.038 0.000 2.307 28 V HA -0.199 3.920 4.120 -0.000 0.000 0.245 28 V C 2.830 178.890 176.094 -0.057 0.000 1.045 28 V CA 2.302 64.597 62.300 -0.008 0.000 1.024 28 V CB -1.353 30.468 31.823 -0.004 0.000 0.651 28 V HN 0.146 nan 8.190 nan 0.000 0.449 29 E N 0.973 121.150 120.200 -0.037 0.000 2.110 29 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 29 E C 2.186 178.739 176.600 -0.077 0.000 0.988 29 E CA 1.477 57.847 56.400 -0.050 0.000 0.804 29 E CB -0.813 28.871 29.700 -0.026 0.000 0.745 29 E HN 0.463 nan 8.360 nan 0.000 0.458 30 G N 1.180 109.944 108.800 -0.059 0.000 2.476 30 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.218 30 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.218 30 G C 1.759 176.510 174.900 -0.250 0.000 1.164 30 G CA 0.886 45.943 45.100 -0.072 0.000 0.768 30 G HN 0.161 nan 8.290 nan 0.000 0.560 31 R N 0.845 121.067 120.500 -0.463 0.000 2.083 31 R HA -0.023 4.317 4.340 -0.000 0.000 0.237 31 R C 2.509 178.580 176.300 -0.380 0.000 1.137 31 R CA 1.657 57.287 56.100 -0.783 0.000 0.951 31 R CB -0.672 29.198 30.300 -0.717 0.000 0.851 31 R HN 0.405 nan 8.270 nan 0.000 0.434 32 R N 0.204 120.568 120.500 -0.226 0.000 2.075 32 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 32 R C 2.506 178.741 176.300 -0.109 0.000 1.126 32 R CA 1.285 57.302 56.100 -0.138 0.000 0.963 32 R CB -0.251 29.995 30.300 -0.089 0.000 0.858 32 R HN 0.222 nan 8.270 nan 0.000 0.435 33 L N 0.083 121.243 121.223 -0.105 0.000 2.083 33 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 33 L C 2.582 179.408 176.870 -0.075 0.000 1.083 33 L CA 1.267 56.065 54.840 -0.070 0.000 0.752 33 L CB -0.240 41.781 42.059 -0.063 0.000 0.899 33 L HN 0.272 nan 8.230 nan 0.000 0.433 34 M N -0.807 118.724 119.600 -0.115 0.000 2.229 34 M HA -0.135 4.344 4.480 -0.000 0.000 0.264 34 M C 2.002 178.268 176.300 -0.056 0.000 1.063 34 M CA 2.056 57.300 55.300 -0.094 0.000 1.114 34 M CB -0.422 32.106 32.600 -0.120 0.000 1.387 34 M HN 0.413 nan 8.290 nan 0.000 0.420 35 T N -3.919 110.591 114.554 -0.072 0.000 3.069 35 T HA 0.056 4.406 4.350 -0.000 0.000 0.252 35 T C 0.471 175.158 174.700 -0.020 0.000 1.053 35 T CA -0.333 61.742 62.100 -0.042 0.000 0.964 35 T CB -0.146 68.683 68.868 -0.064 0.000 1.005 35 T HN 0.106 nan 8.240 nan 0.000 0.532 36 D N 2.031 122.419 120.400 -0.020 0.000 2.342 36 D HA 0.123 4.763 4.640 -0.000 0.000 0.260 36 D C 1.100 177.419 176.300 0.031 0.000 1.278 36 D CA -0.165 53.837 54.000 0.002 0.000 0.910 36 D CB 0.743 41.544 40.800 0.000 0.000 1.079 36 D HN 0.286 nan 8.370 nan 0.000 0.496 37 R N 1.749 122.270 120.500 0.035 0.000 2.200 37 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 37 R C 1.842 178.199 176.300 0.095 0.000 1.127 37 R CA 0.825 56.957 56.100 0.054 0.000 0.989 37 R CB 0.078 30.393 30.300 0.025 0.000 0.869 37 R HN 0.268 nan 8.270 nan 0.000 0.459 38 S N -0.360 115.393 115.700 0.088 0.000 2.496 38 S HA 0.020 4.490 4.470 -0.000 0.000 0.224 38 S C 1.565 176.236 174.600 0.118 0.000 0.996 38 S CA 0.433 58.706 58.200 0.122 0.000 0.927 38 S CB 0.401 63.654 63.200 0.088 0.000 0.774 38 S HN 0.067 nan 8.310 nan 0.000 0.524 39 V N -0.051 119.921 119.914 0.097 0.000 3.669 39 V HA 0.308 4.428 4.120 -0.000 0.000 0.203 39 V C 2.372 178.545 176.094 0.131 0.000 1.149 39 V CA 0.812 63.171 62.300 0.098 0.000 1.346 39 V CB -1.194 30.662 31.823 0.055 0.000 1.510 39 V HN 0.362 nan 8.190 nan 0.000 0.506 40 G N -0.280 108.558 108.800 0.063 0.000 2.396 40 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.214 40 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.214 40 G C 0.792 175.756 174.900 0.106 0.000 1.166 40 G CA 0.889 45.998 45.100 0.014 0.000 0.793 40 G HN 0.582 nan 8.290 nan 0.000 0.533 41 N N -1.055 117.699 118.700 0.091 0.000 2.708 41 N HA -0.199 4.541 4.740 -0.000 0.000 0.251 41 N C 1.134 176.711 175.510 0.111 0.000 1.017 41 N CA 0.678 53.790 53.050 0.103 0.000 0.742 41 N CB -1.550 37.021 38.487 0.141 0.000 0.943 41 N HN 0.307 nan 8.380 nan 0.000 0.539 42 C N -0.514 118.835 119.300 0.082 0.000 2.446 42 C HA 0.011 4.471 4.460 -0.000 0.000 0.279 42 C C 2.593 177.677 174.990 0.155 0.000 1.366 42 C CA 0.304 59.401 59.018 0.132 0.000 1.763 42 C CB -1.153 26.634 27.740 0.079 0.000 1.929 42 C HN 0.734 nan 8.230 nan 0.000 0.509 43 I N 1.632 122.260 120.570 0.097 0.000 3.001 43 I HA 0.038 4.208 4.170 -0.000 0.000 0.268 43 I C 2.245 178.408 176.117 0.075 0.000 1.267 43 I CA 1.503 62.856 61.300 0.088 0.000 1.472 43 I CB -1.823 36.209 38.000 0.052 0.000 1.089 43 I HN 0.160 nan 8.210 nan 0.000 0.468 44 A N 0.782 123.644 122.820 0.070 0.000 1.940 44 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 44 A C 2.315 179.907 177.584 0.013 0.000 1.176 44 A CA 2.163 54.229 52.037 0.048 0.000 0.631 44 A CB -0.998 18.035 19.000 0.055 0.000 0.814 44 A HN 0.631 nan 8.150 nan 0.000 0.446 45 C N -2.208 117.080 119.300 -0.020 0.000 3.097 45 C HA 0.333 4.792 4.460 -0.000 0.000 0.335 45 C C 0.495 175.333 174.990 -0.254 0.000 1.283 45 C CA -0.571 58.347 59.018 -0.167 0.000 1.778 45 C CB -0.609 26.960 27.740 -0.284 0.000 2.365 45 C HN 0.544 nan 8.230 nan 0.000 0.627 46 H N 1.111 120.199 119.070 0.030 0.000 2.589 46 H HA 0.322 4.878 4.556 -0.000 0.000 0.351 46 H C -0.677 174.662 175.328 0.018 0.000 1.074 46 H CA -0.070 55.990 56.048 0.019 0.000 1.203 46 H CB 1.182 30.956 29.762 0.019 0.000 1.558 46 H HN 0.374 nan 8.280 nan 0.000 0.522 47 E N 2.622 122.912 120.200 0.150 0.000 2.313 47 E HA 0.339 4.689 4.350 -0.000 0.000 0.276 47 E C -1.088 175.553 176.600 0.067 0.000 1.031 47 E CA -0.518 55.932 56.400 0.084 0.000 0.857 47 E CB 0.772 30.505 29.700 0.055 0.000 1.040 47 E HN 0.234 nan 8.360 nan 0.000 0.408 48 V N 4.591 124.534 119.914 0.049 0.000 2.462 48 V HA 0.061 4.180 4.120 -0.000 0.000 0.288 48 V C 0.990 177.101 176.094 0.028 0.000 1.020 48 V CA -0.314 62.011 62.300 0.042 0.000 0.857 48 V CB 1.272 33.148 31.823 0.088 0.000 1.013 48 V HN 0.948 nan 8.190 nan 0.000 0.431 49 T N -0.823 113.737 114.554 0.011 0.000 2.995 49 T HA -0.111 4.238 4.350 -0.000 0.000 0.269 49 T C 1.403 176.106 174.700 0.005 0.000 1.091 49 T CA 1.238 63.339 62.100 0.001 0.000 1.128 49 T CB 0.114 68.978 68.868 -0.006 0.000 0.891 49 T HN 0.617 nan 8.240 nan 0.000 0.492 50 E N 0.616 120.829 120.200 0.021 0.000 2.209 50 E HA -0.063 4.287 4.350 -0.000 0.000 0.196 50 E C 0.792 177.422 176.600 0.049 0.000 0.993 50 E CA 0.601 57.023 56.400 0.036 0.000 0.819 50 E CB -0.111 29.622 29.700 0.055 0.000 0.745 50 E HN 0.597 nan 8.360 nan 0.000 0.477 56 F N -0.605 119.346 119.950 0.002 0.000 2.983 56 F HA -0.184 4.343 4.527 -0.000 0.000 0.288 56 F C -1.700 174.102 175.800 0.003 0.000 0.980 56 F CA -0.329 57.671 58.000 0.000 0.000 0.965 56 F CB -1.242 37.755 39.000 -0.004 0.000 0.967 56 F HN 0.324 nan 8.300 nan 0.000 0.800 57 P HA 0.260 nan 4.420 nan 0.000 0.275 57 P C 0.691 178.038 177.300 0.079 0.000 1.228 57 P CA 0.300 63.451 63.100 0.085 0.000 0.786 57 P CB 0.985 32.721 31.700 0.060 0.000 0.927 58 G N 0.697 109.529 108.800 0.053 0.000 2.651 58 G HA2 0.351 4.311 3.960 -0.000 0.000 0.260 58 G HA3 0.351 4.311 3.960 -0.000 0.000 0.260 58 G C 0.620 175.521 174.900 0.001 0.000 1.216 58 G CA 0.016 45.128 45.100 0.020 0.000 0.913 58 G HN 0.621 nan 8.290 nan 0.000 0.535 59 T N -2.826 111.718 114.554 -0.018 0.000 3.170 59 T HA 0.197 4.547 4.350 -0.000 0.000 0.288 59 T C 1.640 176.308 174.700 -0.053 0.000 0.992 59 T CA 0.226 62.312 62.100 -0.023 0.000 0.909 59 T CB 0.445 69.309 68.868 -0.005 0.000 1.133 59 T HN 0.125 nan 8.240 nan 0.000 0.530 60 V N 1.610 121.473 119.914 -0.085 0.000 2.307 60 V HA 0.213 4.332 4.120 -0.000 0.000 0.245 60 V C 1.935 177.941 176.094 -0.147 0.000 1.045 60 V CA 1.808 64.049 62.300 -0.099 0.000 1.024 60 V CB -0.847 30.919 31.823 -0.096 0.000 0.651 60 V HN 0.757 nan 8.190 nan 0.000 0.449 61 G N 0.287 108.921 108.800 -0.278 0.000 2.502 61 G HA2 0.522 4.481 3.960 -0.000 0.000 0.305 61 G HA3 0.522 4.481 3.960 -0.000 0.000 0.305 61 G C -2.614 172.255 174.900 -0.052 0.000 1.190 61 G CA -0.954 43.967 45.100 -0.300 0.000 0.933 61 G HN 0.234 nan 8.290 nan 0.000 0.503 62 P HA 0.155 nan 4.420 nan 0.000 0.274 62 P C 0.219 177.620 177.300 0.168 0.000 1.246 62 P CA -0.262 62.889 63.100 0.086 0.000 0.795 62 P CB 1.134 32.858 31.700 0.039 0.000 1.006 63 S N 0.499 116.244 115.700 0.075 0.000 2.552 63 S HA 0.032 4.502 4.470 -0.000 0.000 0.289 63 S C 1.271 175.865 174.600 -0.010 0.000 1.304 63 S CA -0.351 57.879 58.200 0.049 0.000 1.063 63 S CB -0.665 62.542 63.200 0.012 0.000 0.848 63 S HN 0.317 nan 8.310 nan 0.000 0.499 64 L N 2.809 124.005 121.223 -0.046 0.000 2.592 64 L HA 0.199 4.539 4.340 -0.000 0.000 0.227 64 L C 0.164 176.961 176.870 -0.121 0.000 1.127 64 L CA -0.245 54.513 54.840 -0.136 0.000 0.884 64 L CB -0.315 41.628 42.059 -0.194 0.000 1.065 64 L HN 0.517 nan 8.230 nan 0.000 0.457 65 D N 1.565 121.918 120.400 -0.078 0.000 2.531 65 D HA 0.200 4.840 4.640 -0.000 0.000 0.239 65 D C 1.314 177.552 176.300 -0.104 0.000 1.144 65 D CA 1.443 55.396 54.000 -0.079 0.000 0.869 65 D CB 0.854 41.625 40.800 -0.049 0.000 1.160 65 D HN 0.312 nan 8.370 nan 0.000 0.484 66 G N 1.323 110.054 108.800 -0.116 0.000 2.176 66 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.253 66 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.253 66 G C 1.171 175.976 174.900 -0.158 0.000 0.979 66 G CA 0.294 45.324 45.100 -0.116 0.000 0.641 66 G HN 0.557 nan 8.290 nan 0.000 0.530 67 V N 0.792 120.584 119.914 -0.203 0.000 2.469 67 V HA 0.087 4.207 4.120 -0.000 0.000 0.251 67 V C 2.860 178.834 176.094 -0.200 0.000 1.064 67 V CA 3.097 65.224 62.300 -0.289 0.000 1.066 67 V CB -0.483 31.174 31.823 -0.277 0.000 0.667 67 V HN 1.353 nan 8.190 nan 0.000 0.461 68 A N -0.713 122.024 122.820 -0.138 0.000 2.066 68 A HA 0.256 4.576 4.320 -0.000 0.000 0.218 68 A C 2.280 179.833 177.584 -0.052 0.000 1.157 68 A CA 1.455 53.441 52.037 -0.084 0.000 0.670 68 A CB -0.586 18.355 19.000 -0.099 0.000 0.804 68 A HN 0.839 nan 8.150 nan 0.000 0.453 69 A N 0.446 123.228 122.820 -0.064 0.000 2.072 69 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 69 A C 2.112 179.696 177.584 -0.001 0.000 1.156 69 A CA 1.120 53.137 52.037 -0.033 0.000 0.701 69 A CB -0.228 18.747 19.000 -0.041 0.000 0.816 69 A HN 0.683 nan 8.150 nan 0.000 0.458 70 R N -3.355 117.139 120.500 -0.011 0.000 2.250 70 R HA 0.243 4.583 4.340 -0.000 0.000 0.194 70 R C -0.543 175.964 176.300 0.345 0.000 0.927 70 R CA 0.005 56.159 56.100 0.091 0.000 1.052 70 R CB 0.062 30.366 30.300 0.006 0.000 1.055 70 R HN 0.275 nan 8.270 nan 0.000 0.537 71 Y N 2.330 122.623 120.300 -0.011 0.000 2.429 71 Y HA 0.539 5.089 4.550 -0.000 0.000 0.342 71 Y C -2.336 173.538 175.900 -0.043 0.000 1.004 71 Y CA -4.328 53.757 58.100 -0.024 0.000 1.075 71 Y CB 1.274 39.713 38.460 -0.035 0.000 1.214 71 Y HN -0.060 nan 8.280 nan 0.000 0.455 72 P HA 0.099 nan 4.420 nan 0.000 0.274 72 P C 0.493 177.793 177.300 -0.000 0.000 1.237 72 P CA -0.162 62.959 63.100 0.035 0.000 0.793 72 P CB 1.502 33.222 31.700 0.033 0.000 0.977 73 E N 1.654 121.851 120.200 -0.003 0.000 2.097 73 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 73 E C 1.863 178.440 176.600 -0.037 0.000 1.000 73 E CA 1.697 58.087 56.400 -0.017 0.000 0.804 73 E CB -0.470 29.223 29.700 -0.013 0.000 0.740 73 E HN 0.521 nan 8.360 nan 0.000 0.454 74 A N 0.679 123.478 122.820 -0.036 0.000 2.019 74 A HA -0.169 4.150 4.320 -0.000 0.000 0.219 74 A C 2.125 179.610 177.584 -0.165 0.000 1.164 74 A CA 1.477 53.491 52.037 -0.038 0.000 0.644 74 A CB -0.450 18.574 19.000 0.041 0.000 0.805 74 A HN 0.435 nan 8.150 nan 0.000 0.449 75 M N -0.784 118.607 119.600 -0.348 0.000 2.193 75 M HA 0.032 4.512 4.480 -0.000 0.000 0.265 75 M C 1.894 178.050 176.300 -0.240 0.000 1.071 75 M CA 1.356 56.251 55.300 -0.674 0.000 1.140 75 M CB -0.195 31.924 32.600 -0.801 0.000 1.369 75 M HN 0.411 nan 8.290 nan 0.000 0.423 76 I N -0.231 120.296 120.570 -0.073 0.000 2.208 76 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 76 I C 2.597 178.710 176.117 -0.006 0.000 1.097 76 I CA 1.353 62.663 61.300 0.017 0.000 1.363 76 I CB -0.573 37.436 38.000 0.016 0.000 1.051 76 I HN 0.371 nan 8.210 nan 0.000 0.413 77 R N 1.138 121.618 120.500 -0.032 0.000 2.096 77 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 77 R C 2.300 178.596 176.300 -0.005 0.000 1.127 77 R CA 1.550 57.636 56.100 -0.023 0.000 0.968 77 R CB -0.447 29.835 30.300 -0.029 0.000 0.861 77 R HN 0.407 nan 8.270 nan 0.000 0.440 78 G N 0.951 109.735 108.800 -0.027 0.000 2.408 78 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.217 78 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.217 78 G C 1.442 176.361 174.900 0.031 0.000 1.150 78 G CA 0.666 45.764 45.100 -0.003 0.000 0.776 78 G HN 0.274 nan 8.290 nan 0.000 0.542 79 I N 0.169 120.759 120.570 0.033 0.000 2.361 79 I HA -0.108 4.062 4.170 -0.000 0.000 0.251 79 I C 2.537 178.765 176.117 0.184 0.000 1.133 79 I CA 0.723 62.104 61.300 0.136 0.000 1.413 79 I CB -0.070 38.056 38.000 0.210 0.000 1.073 79 I HN 0.133 nan 8.210 nan 0.000 0.424 80 L N -0.596 120.705 121.223 0.130 0.000 2.270 80 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 80 L C 2.384 179.382 176.870 0.214 0.000 1.104 80 L CA 0.398 55.330 54.840 0.154 0.000 0.804 80 L CB -0.097 41.986 42.059 0.041 0.000 0.937 80 L HN 0.051 nan 8.230 nan 0.000 0.450 81 V N -0.670 119.338 119.914 0.157 0.000 2.346 81 V HA -0.078 4.042 4.120 -0.000 0.000 0.244 81 V C 0.696 176.932 176.094 0.238 0.000 1.037 81 V CA 1.171 63.592 62.300 0.201 0.000 1.029 81 V CB -0.229 31.679 31.823 0.141 0.000 0.663 81 V HN 0.455 nan 8.190 nan 0.000 0.454 82 N N -1.003 117.805 118.700 0.180 0.000 2.932 82 N HA 0.040 4.780 4.740 -0.000 0.000 0.242 82 N C 0.838 176.435 175.510 0.146 0.000 1.351 82 N CA 0.661 53.805 53.050 0.158 0.000 0.785 82 N CB 1.494 40.047 38.487 0.111 0.000 1.501 82 N HN 0.174 nan 8.380 nan 0.000 0.584 83 S N 2.250 118.068 115.700 0.198 0.000 2.402 83 S HA -0.204 4.266 4.470 -0.000 0.000 0.233 83 S C 1.523 176.244 174.600 0.202 0.000 1.030 83 S CA 1.039 59.384 58.200 0.241 0.000 1.003 83 S CB -0.000 63.390 63.200 0.317 0.000 0.813 83 S HN 0.421 nan 8.310 nan 0.000 0.477 84 K N 1.956 122.446 120.400 0.150 0.000 2.211 84 K HA 0.134 4.454 4.320 -0.000 0.000 0.203 84 K C 1.887 178.529 176.600 0.070 0.000 1.050 84 K CA 0.996 57.354 56.287 0.119 0.000 0.945 84 K CB -0.371 32.179 32.500 0.083 0.000 0.732 84 K HN 0.362 nan 8.250 nan 0.000 0.451 85 N N -0.179 118.549 118.700 0.047 0.000 2.223 85 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 85 N C 1.464 176.952 175.510 -0.037 0.000 1.016 85 N CA 1.058 54.115 53.050 0.012 0.000 0.863 85 N CB 0.006 38.505 38.487 0.021 0.000 0.983 85 N HN 0.000 nan 8.380 nan 0.000 0.429 86 V N -0.884 118.976 119.914 -0.091 0.000 2.575 86 V HA 0.112 4.232 4.120 -0.000 0.000 0.242 86 V C 0.191 175.999 176.094 -0.477 0.000 1.045 86 V CA 0.825 62.925 62.300 -0.333 0.000 1.065 86 V CB -0.094 31.415 31.823 -0.524 0.000 0.717 86 V HN 0.040 nan 8.190 nan 0.000 0.467 87 F N 0.995 120.984 119.950 0.064 0.000 2.453 87 F HA 0.473 5.000 4.527 -0.000 0.000 0.358 87 F C -2.552 173.280 175.800 0.053 0.000 1.129 87 F CA -2.364 55.672 58.000 0.061 0.000 1.200 87 F CB 0.707 39.755 39.000 0.080 0.000 1.431 87 F HN 0.001 nan 8.300 nan 0.000 0.503 88 P HA -0.072 nan 4.420 nan 0.000 0.261 88 P C 0.030 177.402 177.300 0.120 0.000 1.165 88 P CA 0.973 64.140 63.100 0.111 0.000 0.759 88 P CB 0.315 32.059 31.700 0.073 0.000 0.772 89 E N -1.605 118.652 120.200 0.095 0.000 3.286 89 E HA -0.236 4.114 4.350 -0.000 0.000 0.292 89 E C 0.308 176.958 176.600 0.085 0.000 0.928 89 E CA 0.878 57.324 56.400 0.076 0.000 0.982 89 E CB -1.858 27.878 29.700 0.059 0.000 1.500 89 E HN 0.502 nan 8.360 nan 0.000 0.441 90 T N -0.480 114.147 114.554 0.121 0.000 2.855 90 T HA 0.191 4.540 4.350 -0.000 0.000 0.314 90 T C 1.555 176.301 174.700 0.076 0.000 1.077 90 T CA 0.339 62.502 62.100 0.104 0.000 1.095 90 T CB 1.266 70.236 68.868 0.169 0.000 0.987 90 T HN 0.378 nan 8.240 nan 0.000 0.546 91 V N 3.163 123.105 119.914 0.046 0.000 3.541 91 V HA 0.322 4.442 4.120 -0.000 0.000 0.267 91 V C 1.186 177.315 176.094 0.058 0.000 1.213 91 V CA 0.260 62.585 62.300 0.041 0.000 1.149 91 V CB -1.030 30.803 31.823 0.017 0.000 0.822 91 V HN 0.877 nan 8.190 nan 0.000 0.462 92 M N 2.467 122.120 119.600 0.088 0.000 2.269 92 M HA 0.326 4.806 4.480 -0.000 0.000 0.350 92 M C -2.292 174.086 176.300 0.131 0.000 1.429 92 M CA -1.277 54.111 55.300 0.147 0.000 1.063 92 M CB 0.759 33.494 32.600 0.225 0.000 1.841 92 M HN 0.068 nan 8.290 nan 0.000 0.455 93 P HA 0.056 nan 4.420 nan 0.000 0.268 93 P C -1.535 175.661 177.300 -0.173 0.000 1.208 93 P CA -0.061 62.943 63.100 -0.160 0.000 0.777 93 P CB 0.504 31.928 31.700 -0.459 0.000 0.875 94 A N 2.289 125.037 122.820 -0.120 0.000 2.316 94 A HA 0.235 4.555 4.320 -0.000 0.000 0.311 94 A C -0.139 177.425 177.584 -0.034 0.000 1.339 94 A CA -0.144 51.912 52.037 0.033 0.000 0.960 94 A CB -0.725 18.346 19.000 0.119 0.000 1.152 94 A HN 0.563 nan 8.150 nan 0.000 0.547 95 Y N 0.895 121.308 120.300 0.188 0.000 2.523 95 Y HA 0.017 4.567 4.550 -0.000 0.000 0.279 95 Y C 0.645 176.716 175.900 0.286 0.000 1.139 95 Y CA 1.110 59.324 58.100 0.189 0.000 1.296 95 Y CB 0.254 38.804 38.460 0.150 0.000 1.045 95 Y HN 0.774 nan 8.280 nan 0.000 0.538 96 Y N 0.802 121.220 120.300 0.196 0.000 2.669 96 Y HA 0.403 4.953 4.550 -0.000 0.000 0.302 96 Y C -0.240 175.730 175.900 0.116 0.000 1.000 96 Y CA -1.094 57.091 58.100 0.142 0.000 1.222 96 Y CB -0.138 38.393 38.460 0.120 0.000 1.209 96 Y HN -0.258 nan 8.280 nan 0.000 0.571 97 R N 0.509 121.084 120.500 0.125 0.000 2.637 97 R HA 0.543 4.883 4.340 -0.000 0.000 0.291 97 R C 0.321 176.717 176.300 0.160 0.000 0.963 97 R CA -0.206 55.934 56.100 0.067 0.000 0.901 97 R CB 1.913 32.257 30.300 0.072 0.000 1.160 97 R HN 0.144 nan 8.270 nan 0.000 0.457 98 V N -2.016 117.919 119.914 0.034 0.000 3.337 98 V HA 0.459 4.579 4.120 -0.000 0.000 0.307 98 V C 0.202 176.320 176.094 0.040 0.000 1.505 98 V CA -0.094 62.287 62.300 0.134 0.000 1.072 98 V CB 0.528 32.350 31.823 -0.002 0.000 0.929 98 V HN 0.589 nan 8.190 nan 0.000 0.455 99 E N 0.117 120.179 120.200 -0.230 0.000 2.343 99 E HA 0.636 4.986 4.350 -0.000 0.000 0.270 99 E C 0.725 176.968 176.600 -0.596 0.000 0.895 99 E CA -0.301 55.930 56.400 -0.283 0.000 0.767 99 E CB 1.974 31.566 29.700 -0.180 0.000 1.248 99 E HN 0.446 nan 8.360 nan 0.000 0.440 100 G N 1.475 110.046 108.800 -0.382 0.000 2.176 100 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.253 100 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.253 100 G C -0.150 174.543 174.900 -0.344 0.000 0.979 100 G CA -0.103 44.791 45.100 -0.343 0.000 0.641 100 G HN 0.377 nan 8.290 nan 0.000 0.530 101 F N 1.055 120.987 119.950 -0.032 0.000 2.450 101 F HA 0.430 4.957 4.527 -0.000 0.000 0.339 101 F C 0.897 176.681 175.800 -0.027 0.000 1.146 101 F CA -0.695 57.285 58.000 -0.033 0.000 1.267 101 F CB 0.548 39.521 39.000 -0.044 0.000 1.178 101 F HN -0.107 nan 8.300 nan 0.000 0.585 102 N N 2.775 121.579 118.700 0.172 0.000 2.439 102 N HA 0.236 4.976 4.740 -0.000 0.000 0.249 102 N C -0.348 175.207 175.510 0.075 0.000 1.003 102 N CA -0.369 52.733 53.050 0.088 0.000 0.942 102 N CB 1.058 39.580 38.487 0.058 0.000 1.115 102 N HN 0.517 nan 8.380 nan 0.000 0.505 103 R N -0.285 120.247 120.500 0.054 0.000 3.336 103 R HA -0.108 4.232 4.340 -0.000 0.000 0.260 103 R C -2.048 174.255 176.300 0.004 0.000 1.032 103 R CA 0.032 56.147 56.100 0.025 0.000 0.693 103 R CB -1.718 28.591 30.300 0.015 0.000 1.134 103 R HN 0.526 nan 8.270 nan 0.000 0.433 104 P HA 0.185 nan 4.420 nan 0.000 0.271 104 P C 0.339 177.588 177.300 -0.086 0.000 1.216 104 P CA 0.177 63.232 63.100 -0.074 0.000 0.776 104 P CB 1.300 32.959 31.700 -0.069 0.000 0.881 105 G N 1.873 110.592 108.800 -0.134 0.000 2.537 105 G HA2 0.548 4.508 3.960 -0.000 0.000 0.323 105 G HA3 0.548 4.508 3.960 -0.000 0.000 0.323 105 G C -0.552 174.253 174.900 -0.158 0.000 1.207 105 G CA -1.070 43.960 45.100 -0.118 0.000 0.976 105 G HN 0.471 nan 8.290 nan 0.000 0.487 106 I N 2.269 122.767 120.570 -0.119 0.000 2.406 106 I HA 0.295 4.465 4.170 -0.000 0.000 0.293 106 I C 1.372 177.388 176.117 -0.167 0.000 1.101 106 I CA 0.779 62.008 61.300 -0.119 0.000 1.334 106 I CB 0.219 38.180 38.000 -0.065 0.000 1.421 106 I HN 0.927 nan 8.210 nan 0.000 0.513 107 A N 6.137 128.798 122.820 -0.265 0.000 5.395 107 A HA -0.322 3.998 4.320 -0.000 0.000 0.332 107 A C 0.594 177.804 177.584 -0.623 0.000 1.754 107 A CA 1.931 53.693 52.037 -0.459 0.000 0.716 107 A CB -1.183 17.706 19.000 -0.184 0.000 1.411 107 A HN 0.669 nan 8.150 nan 0.000 0.398 108 F N 0.713 120.649 119.950 -0.022 0.000 2.708 108 F HA 0.275 4.801 4.527 -0.000 0.000 0.300 108 F C 2.140 177.931 175.800 -0.015 0.000 1.118 108 F CA 0.792 58.781 58.000 -0.019 0.000 1.307 108 F CB 0.316 39.308 39.000 -0.013 0.000 0.986 108 F HN 0.617 nan 8.300 nan 0.000 0.522 109 T N -4.410 110.182 114.554 0.062 0.000 3.148 109 T HA 0.018 4.368 4.350 -0.000 0.000 0.253 109 T C 1.368 176.084 174.700 0.027 0.000 1.134 109 T CA 0.799 62.928 62.100 0.047 0.000 1.051 109 T CB -0.194 68.685 68.868 0.019 0.000 0.959 109 T HN 0.137 nan 8.240 nan 0.000 0.525 110 S N 0.003 115.713 115.700 0.016 0.000 2.981 110 S HA -0.155 4.315 4.470 -0.000 0.000 0.274 110 S C 0.157 174.753 174.600 -0.006 0.000 1.297 110 S CA 1.001 59.206 58.200 0.008 0.000 1.266 110 S CB -1.390 61.823 63.200 0.021 0.000 1.542 110 S HN 0.762 nan 8.310 nan 0.000 0.674 111 K N 2.144 122.535 120.400 -0.014 0.000 2.174 111 K HA 0.371 4.691 4.320 -0.000 0.000 0.275 111 K C -2.439 174.146 176.600 -0.026 0.000 1.015 111 K CA -1.929 54.349 56.287 -0.015 0.000 0.933 111 K CB 0.586 33.078 32.500 -0.012 0.000 1.025 111 K HN 0.116 nan 8.250 nan 0.000 0.463 112 P HA 0.093 nan 4.420 nan 0.000 0.275 112 P C -0.337 176.949 177.300 -0.024 0.000 1.228 112 P CA -0.060 63.028 63.100 -0.021 0.000 0.786 112 P CB 0.588 32.282 31.700 -0.010 0.000 0.927 113 I N 2.561 123.113 120.570 -0.029 0.000 2.505 113 I HA 0.079 4.248 4.170 -0.000 0.000 0.287 113 I C 0.980 177.090 176.117 -0.010 0.000 1.104 113 I CA 0.409 61.693 61.300 -0.026 0.000 1.387 113 I CB -0.072 37.908 38.000 -0.032 0.000 1.404 113 I HN 0.238 nan 8.210 nan 0.000 0.528 114 E N 4.636 124.830 120.200 -0.009 0.000 2.183 114 E HA 0.633 4.982 4.350 -0.000 0.000 0.271 114 E C 0.414 177.012 176.600 -0.003 0.000 0.919 114 E CA -0.411 55.986 56.400 -0.004 0.000 0.781 114 E CB 1.991 31.689 29.700 -0.004 0.000 1.140 114 E HN 0.807 nan 8.360 nan 0.000 0.402 115 G N 2.566 111.366 108.800 -0.001 0.000 2.512 115 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.240 115 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.240 115 G C -0.303 174.597 174.900 0.001 0.000 1.246 115 G CA -0.173 44.927 45.100 -0.000 0.000 0.919 115 G HN 0.665 nan 8.290 nan 0.000 0.577 116 E N -0.036 120.164 120.200 -0.000 0.000 2.360 116 E HA 0.414 4.764 4.350 -0.000 0.000 0.269 116 E C 0.178 176.780 176.600 0.003 0.000 1.022 116 E CA -0.476 55.924 56.400 0.001 0.000 0.887 116 E CB 0.239 29.938 29.700 -0.002 0.000 0.990 116 E HN 0.425 nan 8.360 nan 0.000 0.426 117 I N 5.091 125.669 120.570 0.015 0.000 2.315 117 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 117 I C 0.531 176.655 176.117 0.011 0.000 1.006 117 I CA -0.478 60.836 61.300 0.022 0.000 1.265 117 I CB 1.034 39.086 38.000 0.086 0.000 1.387 117 I HN 0.425 nan 8.210 nan 0.000 0.475 118 R N 7.146 127.643 120.500 -0.006 0.000 2.459 118 R HA 0.396 4.735 4.340 -0.000 0.000 0.281 118 R C -2.206 174.091 176.300 -0.005 0.000 1.050 118 R CA -1.519 54.576 56.100 -0.008 0.000 1.055 118 R CB 0.502 30.801 30.300 -0.001 0.000 1.045 118 R HN 0.384 nan 8.270 nan 0.000 0.495 119 P HA -0.006 nan 4.420 nan 0.000 0.272 119 P C 0.515 177.863 177.300 0.079 0.000 1.230 119 P CA -0.095 63.027 63.100 0.038 0.000 0.788 119 P CB 0.753 32.455 31.700 0.004 0.000 0.949 120 L N -0.408 120.870 121.223 0.093 0.000 2.131 120 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 120 L C 1.531 178.531 176.870 0.217 0.000 1.092 120 L CA 1.523 56.429 54.840 0.110 0.000 0.759 120 L CB -0.352 41.749 42.059 0.071 0.000 0.903 120 L HN 0.390 nan 8.230 nan 0.000 0.435 121 M N -1.511 118.267 119.600 0.296 0.000 2.619 121 M HA 0.279 4.759 4.480 -0.000 0.000 0.297 121 M C -0.008 176.460 176.300 0.279 0.000 1.229 121 M CA -0.596 54.846 55.300 0.236 0.000 0.860 121 M CB 2.424 35.137 32.600 0.189 0.000 1.741 121 M HN -0.052 nan 8.290 nan 0.000 0.462 122 T N -1.073 113.593 114.554 0.187 0.000 2.816 122 T HA 0.493 4.843 4.350 -0.000 0.000 0.282 122 T C 1.127 175.867 174.700 0.068 0.000 0.993 122 T CA -0.137 62.088 62.100 0.209 0.000 0.994 122 T CB 1.148 70.091 68.868 0.124 0.000 1.025 122 T HN 0.722 nan 8.240 nan 0.000 0.529 123 A N 1.099 123.930 122.820 0.018 0.000 1.917 123 A HA 0.084 4.404 4.320 -0.000 0.000 0.219 123 A C 2.449 179.969 177.584 -0.106 0.000 1.182 123 A CA 2.028 53.943 52.037 -0.205 0.000 0.633 123 A CB -1.725 17.221 19.000 -0.090 0.000 0.819 123 A HN 1.106 nan 8.150 nan 0.000 0.448 124 G N -1.301 107.481 108.800 -0.029 0.000 2.403 124 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 124 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 124 G C 1.594 176.481 174.900 -0.022 0.000 1.154 124 G CA 0.872 45.960 45.100 -0.020 0.000 0.784 124 G HN 0.635 nan 8.290 nan 0.000 0.538 125 Q N -0.245 119.549 119.800 -0.010 0.000 2.084 125 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 125 Q C 2.552 178.530 176.000 -0.037 0.000 0.978 125 Q CA 0.932 56.727 55.803 -0.012 0.000 0.844 125 Q CB -0.177 28.569 28.738 0.014 0.000 0.898 125 Q HN 0.512 nan 8.270 nan 0.000 0.426 126 I N 0.713 121.245 120.570 -0.062 0.000 2.179 126 I HA -0.246 3.923 4.170 -0.000 0.000 0.242 126 I C 2.172 178.246 176.117 -0.071 0.000 1.088 126 I CA 0.909 62.157 61.300 -0.087 0.000 1.357 126 I CB -0.143 37.763 38.000 -0.156 0.000 1.051 126 I HN 0.140 nan 8.210 nan 0.000 0.409 127 E N 0.686 120.844 120.200 -0.071 0.000 2.153 127 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 127 E C 1.717 178.304 176.600 -0.022 0.000 0.988 127 E CA 1.093 57.465 56.400 -0.046 0.000 0.811 127 E CB -0.373 29.301 29.700 -0.043 0.000 0.746 127 E HN 0.454 nan 8.360 nan 0.000 0.466 128 D N 0.149 120.538 120.400 -0.018 0.000 2.097 128 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 128 D C 2.116 178.428 176.300 0.020 0.000 0.989 128 D CA 0.861 54.861 54.000 -0.001 0.000 0.827 128 D CB -0.273 40.521 40.800 -0.010 0.000 0.966 128 D HN 0.011 nan 8.370 nan 0.000 0.456 129 V N 0.659 120.572 119.914 -0.002 0.000 2.343 129 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 129 V C 2.642 178.762 176.094 0.043 0.000 1.051 129 V CA 1.037 63.349 62.300 0.020 0.000 1.036 129 V CB -0.488 31.309 31.823 -0.043 0.000 0.654 129 V HN 0.062 nan 8.190 nan 0.000 0.451 130 V N 0.467 120.382 119.914 0.001 0.000 2.332 130 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 130 V C 2.730 178.821 176.094 -0.005 0.000 1.055 130 V CA 2.043 64.337 62.300 -0.010 0.000 1.038 130 V CB -1.247 30.561 31.823 -0.025 0.000 0.651 130 V HN 0.565 nan 8.190 nan 0.000 0.450 131 A N -0.901 121.926 122.820 0.012 0.000 1.933 131 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 131 A C 2.171 179.771 177.584 0.026 0.000 1.175 131 A CA 2.153 54.198 52.037 0.013 0.000 0.628 131 A CB -0.738 18.276 19.000 0.024 0.000 0.814 131 A HN 0.647 nan 8.150 nan 0.000 0.444 132 Y N 0.522 120.795 120.300 -0.045 0.000 2.163 132 Y HA -0.112 4.438 4.550 -0.000 0.000 0.288 132 Y C 1.936 177.804 175.900 -0.052 0.000 1.136 132 Y CA 1.707 59.779 58.100 -0.047 0.000 1.147 132 Y CB -0.386 38.044 38.460 -0.051 0.000 0.987 132 Y HN 0.203 nan 8.280 nan 0.000 0.509 133 L N -0.565 120.563 121.223 -0.158 0.000 2.127 133 L HA -0.267 4.072 4.340 -0.000 0.000 0.211 133 L C 2.248 178.977 176.870 -0.235 0.000 1.089 133 L CA 0.995 55.695 54.840 -0.233 0.000 0.757 133 L CB -0.542 41.460 42.059 -0.095 0.000 0.899 133 L HN 0.300 nan 8.230 nan 0.000 0.434 134 M N -0.459 119.043 119.600 -0.163 0.000 2.460 134 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 134 M C 2.312 178.521 176.300 -0.151 0.000 1.071 134 M CA 1.563 56.789 55.300 -0.123 0.000 1.096 134 M CB -1.284 31.272 32.600 -0.072 0.000 1.408 134 M HN 0.402 nan 8.290 nan 0.000 0.463 135 T N -2.555 111.861 114.554 -0.231 0.000 3.113 135 T HA 0.094 4.444 4.350 -0.000 0.000 0.256 135 T C 0.981 175.539 174.700 -0.236 0.000 1.131 135 T CA 0.113 62.081 62.100 -0.220 0.000 1.074 135 T CB -0.396 68.330 68.868 -0.237 0.000 0.944 135 T HN 0.316 nan 8.240 nan 0.000 0.516 136 L N 3.314 124.371 121.223 -0.275 0.000 2.423 136 L HA 0.296 4.636 4.340 -0.000 0.000 0.249 136 L C 1.652 178.433 176.870 -0.148 0.000 1.276 136 L CA -0.288 54.416 54.840 -0.226 0.000 1.199 136 L CB -0.269 41.635 42.059 -0.257 0.000 1.407 136 L HN 0.419 nan 8.230 nan 0.000 0.410 137 T N -3.363 111.122 114.554 -0.115 0.000 2.990 137 T HA 0.372 4.722 4.350 -0.000 0.000 0.249 137 T C 0.664 175.325 174.700 -0.066 0.000 1.039 137 T CA 0.744 62.795 62.100 -0.081 0.000 1.036 137 T CB 0.522 69.351 68.868 -0.064 0.000 0.994 137 T HN 0.452 nan 8.240 nan 0.000 0.489 138 Q N 0.000 119.760 119.800 -0.067 0.000 2.315 138 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 138 Q CA 0.000 nan 55.803 nan 0.000 1.022 138 Q CB 0.000 nan 28.738 nan 0.000 1.108 138 Q HN 0.000 nan 8.270 nan 0.000 0.481