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 3mxv_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGPE LVRPGVSVKI ScKGSGYTFI DEALHWVKQS HAESLEWIGV DATA SEQUENCE IRPYGETNYN QKFKDKATMT VDISSSTAYL ELTSEDSAIY YcARDWERGF DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.976 176.000 -0.040 0.000 1.003 1 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 2 V N 2.104 121.920 119.914 -0.163 0.000 2.540 2 V HA 0.048 4.160 4.120 -0.014 0.000 0.297 2 V C -0.359 175.622 176.094 -0.189 0.000 1.024 2 V CA 0.964 63.082 62.300 -0.304 0.000 1.105 2 V CB 0.662 31.813 31.823 -1.121 0.000 0.938 2 V HN 0.503 nan 8.190 nan 0.000 0.482 3 Q N 4.606 124.389 119.800 -0.029 0.000 2.331 3 Q HA 0.625 4.956 4.340 -0.014 0.000 0.272 3 Q C -1.415 174.626 176.000 0.069 0.000 1.062 3 Q CA -0.628 55.188 55.803 0.023 0.000 0.806 3 Q CB 2.785 31.539 28.738 0.027 0.000 1.312 3 Q HN 0.629 nan 8.270 nan 0.000 0.431 4 L N 2.581 123.846 121.223 0.070 0.000 2.316 4 L HA 0.425 4.757 4.340 -0.014 0.000 0.280 4 L C -0.714 176.188 176.870 0.053 0.000 1.006 4 L CA -0.755 54.125 54.840 0.066 0.000 0.836 4 L CB 1.510 43.597 42.059 0.046 0.000 1.221 4 L HN 0.458 nan 8.230 nan 0.000 0.418 5 Q N 3.470 123.289 119.800 0.031 0.000 2.372 5 Q HA 0.341 4.672 4.340 -0.014 0.000 0.259 5 Q C -0.984 175.026 176.000 0.017 0.000 0.993 5 Q CA -0.157 55.659 55.803 0.023 0.000 0.854 5 Q CB 1.290 30.031 28.738 0.005 0.000 1.231 5 Q HN 0.488 nan 8.270 nan 0.000 0.462 6 Q N 1.411 121.232 119.800 0.036 0.000 2.205 6 Q HA 0.502 4.834 4.340 -0.014 0.000 0.249 6 Q C -0.220 175.803 176.000 0.038 0.000 0.948 6 Q CA -0.683 55.150 55.803 0.051 0.000 0.895 6 Q CB 1.476 30.263 28.738 0.082 0.000 1.249 6 Q HN 0.876 nan 8.270 nan 0.000 0.458 7 S N -0.046 115.683 115.700 0.047 0.000 2.608 7 S HA 0.406 4.867 4.470 -0.014 0.000 0.261 7 S C 0.515 175.125 174.600 0.018 0.000 1.314 7 S CA -0.549 57.669 58.200 0.030 0.000 0.992 7 S CB 0.608 63.832 63.200 0.041 0.000 0.935 7 S HN 0.701 nan 8.310 nan 0.000 0.564 8 G N 0.419 109.219 108.800 -0.001 0.000 2.616 8 G HA2 0.504 4.455 3.960 -0.014 0.000 0.268 8 G HA3 0.504 4.455 3.960 -0.014 0.000 0.268 8 G C -2.583 172.301 174.900 -0.027 0.000 1.213 8 G CA -1.592 43.495 45.100 -0.021 0.000 0.926 8 G HN 0.653 nan 8.290 nan 0.000 0.523 9 P HA 0.205 nan 4.420 nan 0.000 0.269 9 P C -0.833 176.433 177.300 -0.057 0.000 1.215 9 P CA 0.155 63.223 63.100 -0.054 0.000 0.780 9 P CB 1.078 32.726 31.700 -0.086 0.000 0.898 10 E N 1.211 121.386 120.200 -0.041 0.000 2.263 10 E HA 0.311 4.653 4.350 -0.014 0.000 0.268 10 E C -0.904 175.683 176.600 -0.021 0.000 0.884 10 E CA -0.971 55.410 56.400 -0.032 0.000 0.766 10 E CB 2.128 31.813 29.700 -0.024 0.000 1.196 10 E HN 0.281 nan 8.360 nan 0.000 0.416 11 L N 3.098 124.314 121.223 -0.011 0.000 2.276 11 L HA 0.405 4.736 4.340 -0.014 0.000 0.286 11 L C -1.100 175.798 176.870 0.048 0.000 1.061 11 L CA -0.442 54.415 54.840 0.029 0.000 0.807 11 L CB 1.147 43.246 42.059 0.067 0.000 1.177 11 L HN 0.257 nan 8.230 nan 0.000 0.429 12 V N 5.549 125.500 119.914 0.062 0.000 2.656 12 V HA 0.549 4.661 4.120 -0.014 0.000 0.307 12 V C 0.158 176.294 176.094 0.070 0.000 1.051 12 V CA -0.889 61.440 62.300 0.049 0.000 0.893 12 V CB 1.792 33.631 31.823 0.026 0.000 0.999 12 V HN 0.700 nan 8.190 nan 0.000 0.426 13 R N 4.068 124.603 120.500 0.057 0.000 2.539 13 R HA 0.322 4.653 4.340 -0.014 0.000 0.275 13 R C -2.408 173.920 176.300 0.046 0.000 1.077 13 R CA -1.547 54.587 56.100 0.058 0.000 1.097 13 R CB 0.658 30.984 30.300 0.044 0.000 1.018 13 R HN 0.448 nan 8.270 nan 0.000 0.483 14 P HA -0.070 nan 4.420 nan 0.000 0.264 14 P C 0.498 177.812 177.300 0.024 0.000 1.193 14 P CA 0.772 63.895 63.100 0.039 0.000 0.763 14 P CB 0.620 32.344 31.700 0.039 0.000 0.810 15 G N 1.355 110.165 108.800 0.018 0.000 2.195 15 G HA2 -0.194 3.758 3.960 -0.014 0.000 0.246 15 G HA3 -0.194 3.758 3.960 -0.014 0.000 0.246 15 G C -0.030 174.871 174.900 0.001 0.000 0.984 15 G CA -0.040 45.065 45.100 0.008 0.000 0.633 15 G HN 0.539 nan 8.290 nan 0.000 0.525 16 V N 1.746 121.662 119.914 0.004 0.000 2.716 16 V HA 0.728 4.840 4.120 -0.014 0.000 0.304 16 V C 1.008 177.093 176.094 -0.015 0.000 1.053 16 V CA 0.060 62.357 62.300 -0.004 0.000 0.984 16 V CB 1.720 33.545 31.823 0.003 0.000 1.021 16 V HN 0.959 nan 8.190 nan 0.000 0.467 17 S N 2.823 118.506 115.700 -0.028 0.000 2.672 17 S HA 0.781 5.243 4.470 -0.014 0.000 0.276 17 S C -0.641 173.927 174.600 -0.054 0.000 1.207 17 S CA -0.596 57.577 58.200 -0.046 0.000 1.002 17 S CB 1.883 65.050 63.200 -0.054 0.000 0.998 17 S HN 0.795 nan 8.310 nan 0.000 0.542 18 V N 0.722 120.588 119.914 -0.081 0.000 2.971 18 V HA 0.692 4.804 4.120 -0.014 0.000 0.309 18 V C -1.415 174.607 176.094 -0.119 0.000 1.130 18 V CA -0.812 61.435 62.300 -0.088 0.000 0.964 18 V CB 2.130 33.899 31.823 -0.089 0.000 1.029 18 V HN 1.094 nan 8.190 nan 0.000 0.427 19 K N 6.468 126.812 120.400 -0.093 0.000 2.463 19 K HA 0.627 4.939 4.320 -0.014 0.000 0.255 19 K C -0.918 175.663 176.600 -0.032 0.000 0.942 19 K CA -0.624 55.611 56.287 -0.086 0.000 0.814 19 K CB 1.548 34.005 32.500 -0.072 0.000 1.122 19 K HN 0.786 nan 8.250 nan 0.000 0.425 20 I N 0.150 120.675 120.570 -0.074 0.000 2.863 20 I HA 0.622 4.784 4.170 -0.014 0.000 0.311 20 I C -0.429 175.735 176.117 0.079 0.000 1.026 20 I CA -0.668 60.624 61.300 -0.012 0.000 1.077 20 I CB 2.097 40.055 38.000 -0.070 0.000 1.262 20 I HN 0.596 nan 8.210 nan 0.000 0.461 21 S N 2.925 118.703 115.700 0.130 0.000 2.627 21 S HA 0.707 5.168 4.470 -0.014 0.000 0.283 21 S C -1.081 173.600 174.600 0.134 0.000 1.127 21 S CA -0.720 57.513 58.200 0.055 0.000 0.863 21 S CB 1.662 64.777 63.200 -0.141 0.000 1.121 21 S HN 1.041 nan 8.310 nan 0.000 0.479 22 c N 2.182 120.807 118.600 0.042 0.000 2.522 22 c HA 0.673 5.235 4.570 -0.014 0.000 0.344 22 c C -0.749 173.305 174.090 -0.060 0.000 1.104 22 c CA -0.450 55.877 56.329 -0.004 0.000 1.317 22 c CB 0.019 42.450 42.510 -0.132 0.000 1.896 22 c HN 1.084 nan 8.230 nan 0.000 0.443 23 K N 4.111 124.472 120.400 -0.066 0.000 2.234 23 K HA 0.623 4.935 4.320 -0.014 0.000 0.277 23 K C 0.314 176.903 176.600 -0.018 0.000 1.038 23 K CA -0.054 56.170 56.287 -0.105 0.000 0.888 23 K CB 1.090 33.517 32.500 -0.123 0.000 1.091 23 K HN 0.921 nan 8.250 nan 0.000 0.467 24 G N 1.809 110.625 108.800 0.028 0.000 2.356 24 G HA2 0.455 4.406 3.960 -0.014 0.000 0.322 24 G HA3 0.455 4.406 3.960 -0.014 0.000 0.322 24 G C -0.953 173.924 174.900 -0.038 0.000 1.125 24 G CA -0.512 44.696 45.100 0.179 0.000 0.885 24 G HN 0.661 nan 8.290 nan 0.000 0.467 25 S N -0.270 115.430 115.700 -0.001 0.000 2.651 25 S HA 0.768 5.230 4.470 -0.014 0.000 0.279 25 S C 0.566 175.170 174.600 0.007 0.000 1.148 25 S CA 0.060 58.203 58.200 -0.095 0.000 0.837 25 S CB 1.684 64.849 63.200 -0.060 0.000 1.138 25 S HN 2.349 nan 8.310 nan 0.000 0.478 26 G N -0.172 108.614 108.800 -0.024 0.000 2.175 26 G HA2 -0.105 3.846 3.960 -0.014 0.000 0.244 26 G HA3 -0.105 3.846 3.960 -0.014 0.000 0.244 26 G C -0.296 174.689 174.900 0.141 0.000 0.982 26 G CA 0.767 45.897 45.100 0.049 0.000 0.641 26 G HN 2.038 nan 8.290 nan 0.000 0.527 27 Y N -2.709 117.576 120.300 -0.025 0.000 2.725 27 Y HA 0.703 5.245 4.550 -0.014 0.000 0.333 27 Y C -0.076 175.846 175.900 0.038 0.000 1.242 27 Y CA -0.819 57.276 58.100 -0.009 0.000 1.059 27 Y CB 0.330 38.766 38.460 -0.041 0.000 1.306 27 Y HN 0.104 nan 8.280 nan 0.000 0.454 28 T N 3.458 118.059 114.554 0.079 0.000 2.776 28 T HA 0.080 4.422 4.350 -0.014 0.000 0.292 28 T C 0.487 175.187 174.700 0.001 0.000 0.921 28 T CA -0.042 62.066 62.100 0.012 0.000 1.038 28 T CB -0.350 68.558 68.868 0.067 0.000 0.910 28 T HN 0.627 nan 8.240 nan 0.000 0.536 29 F N 3.969 123.715 119.950 -0.339 0.000 2.091 29 F HA -0.155 4.366 4.527 -0.011 0.000 0.299 29 F C 1.892 177.723 175.800 0.052 0.000 1.103 29 F CA 1.421 59.248 58.000 -0.289 0.000 1.228 29 F CB -0.166 38.667 39.000 -0.278 0.000 0.984 29 F HN 0.589 nan 8.300 nan 0.000 0.477 30 I N -0.036 120.591 120.570 0.095 0.000 2.454 30 I HA -0.276 3.885 4.170 -0.014 0.000 0.254 30 I C 1.363 177.552 176.117 0.120 0.000 1.156 30 I CA 1.602 62.955 61.300 0.088 0.000 1.433 30 I CB -0.430 37.662 38.000 0.153 0.000 1.082 30 I HN 0.082 nan 8.210 nan 0.000 0.432 31 D N 0.942 121.401 120.400 0.098 0.000 2.317 31 D HA -0.005 4.627 4.640 -0.014 0.000 0.211 31 D C 0.245 176.602 176.300 0.096 0.000 0.966 31 D CA 0.780 54.813 54.000 0.056 0.000 0.876 31 D CB 0.100 40.915 40.800 0.024 0.000 0.927 31 D HN 0.387 nan 8.370 nan 0.000 0.519 32 E N 0.103 120.390 120.200 0.144 0.000 2.248 32 E HA 0.575 4.917 4.350 -0.014 0.000 0.267 32 E C -0.491 176.134 176.600 0.042 0.000 0.877 32 E CA -0.844 55.621 56.400 0.107 0.000 0.759 32 E CB 2.092 31.804 29.700 0.020 0.000 1.182 32 E HN -0.069 nan 8.360 nan 0.000 0.418 33 A N 3.260 126.132 122.820 0.086 0.000 2.483 33 A HA 0.422 4.733 4.320 -0.014 0.000 0.238 33 A C -0.188 177.327 177.584 -0.116 0.000 1.070 33 A CA 0.020 52.028 52.037 -0.048 0.000 0.770 33 A CB 0.226 19.211 19.000 -0.025 0.000 1.008 33 A HN 0.557 nan 8.150 nan 0.000 0.497 34 L N 2.495 123.580 121.223 -0.229 0.000 2.385 34 L HA 0.426 4.758 4.340 -0.014 0.000 0.273 34 L C -0.301 176.331 176.870 -0.397 0.000 0.990 34 L CA -0.520 54.167 54.840 -0.254 0.000 0.821 34 L CB 1.854 43.763 42.059 -0.251 0.000 1.279 34 L HN 0.800 nan 8.230 nan 0.000 0.412 35 H N 1.063 119.921 119.070 -0.354 0.000 2.567 35 H HA 0.352 4.900 4.556 -0.014 0.000 0.345 35 H C -1.490 173.422 175.328 -0.695 0.000 1.169 35 H CA -0.473 55.360 56.048 -0.359 0.000 1.227 35 H CB 2.085 31.709 29.762 -0.231 0.000 1.607 35 H HN 0.465 nan 8.280 nan 0.000 0.534 36 W N 0.897 121.995 121.300 -0.336 0.000 2.702 36 W HA 0.480 5.131 4.660 -0.015 0.000 0.331 36 W C -0.927 175.380 176.519 -0.353 0.000 1.049 36 W CA -0.530 56.636 57.345 -0.297 0.000 1.230 36 W CB 1.672 30.969 29.460 -0.272 0.000 1.408 36 W HN 0.142 nan 8.180 nan 0.000 0.492 37 V N 3.084 123.030 119.914 0.052 0.000 2.638 37 V HA 0.374 4.485 4.120 -0.014 0.000 0.306 37 V C -0.395 175.791 176.094 0.154 0.000 1.052 37 V CA -1.569 60.767 62.300 0.059 0.000 0.885 37 V CB 1.717 33.587 31.823 0.079 0.000 0.999 37 V HN 0.440 nan 8.190 nan 0.000 0.424 38 K N 3.656 124.055 120.400 -0.002 0.000 2.156 38 K HA 0.590 4.902 4.320 -0.014 0.000 0.271 38 K C -0.653 175.920 176.600 -0.044 0.000 0.995 38 K CA -0.485 55.683 56.287 -0.199 0.000 0.890 38 K CB 1.417 33.775 32.500 -0.236 0.000 1.073 38 K HN 0.773 nan 8.250 nan 0.000 0.454 39 Q N 2.779 122.504 119.800 -0.126 0.000 2.309 39 Q HA 0.273 4.604 4.340 -0.014 0.000 0.270 39 Q C -1.596 174.314 176.000 -0.151 0.000 1.023 39 Q CA -0.565 55.222 55.803 -0.028 0.000 0.758 39 Q CB 1.588 30.402 28.738 0.127 0.000 1.247 39 Q HN 0.813 nan 8.270 nan 0.000 0.455 40 S N 1.793 117.429 115.700 -0.106 0.000 2.667 40 S HA 0.427 4.888 4.470 -0.014 0.000 0.292 40 S C 0.460 174.990 174.600 -0.116 0.000 1.126 40 S CA -0.774 57.332 58.200 -0.157 0.000 0.881 40 S CB 0.942 64.110 63.200 -0.053 0.000 1.132 40 S HN 0.707 nan 8.310 nan 0.000 0.492 41 H N 0.904 119.997 119.070 0.039 0.000 2.321 41 H HA 0.013 4.561 4.556 -0.014 0.000 0.300 41 H C 2.424 177.782 175.328 0.049 0.000 1.087 41 H CA 2.021 58.096 56.048 0.044 0.000 1.319 41 H CB -0.785 29.004 29.762 0.046 0.000 1.379 41 H HN 0.796 nan 8.280 nan 0.000 0.501 42 A N 0.956 123.879 122.820 0.173 0.000 1.930 42 A HA -0.113 4.199 4.320 -0.014 0.000 0.217 42 A C 1.821 179.463 177.584 0.097 0.000 1.175 42 A CA 1.468 53.577 52.037 0.120 0.000 0.627 42 A CB 0.110 19.172 19.000 0.104 0.000 0.815 42 A HN 0.283 nan 8.150 nan 0.000 0.443 43 E N -1.095 119.163 120.200 0.096 0.000 2.630 43 E HA 0.245 4.587 4.350 -0.014 0.000 0.218 43 E C 0.486 177.149 176.600 0.104 0.000 0.977 43 E CA 0.522 56.983 56.400 0.102 0.000 1.038 43 E CB 0.422 30.195 29.700 0.122 0.000 1.051 43 E HN 0.408 nan 8.360 nan 0.000 0.487 44 S N -0.035 115.715 115.700 0.084 0.000 3.938 44 S HA -0.270 4.191 4.470 -0.014 0.000 0.624 44 S C 0.099 174.755 174.600 0.093 0.000 2.186 44 S CA 1.001 59.247 58.200 0.076 0.000 4.144 44 S CB -0.928 62.319 63.200 0.079 0.000 0.230 44 S HN 0.305 nan 8.310 nan 0.000 0.755 45 L N 1.759 123.051 121.223 0.116 0.000 2.276 45 L HA 0.528 4.860 4.340 -0.014 0.000 0.286 45 L C 0.083 177.077 176.870 0.206 0.000 1.061 45 L CA 0.125 55.062 54.840 0.161 0.000 0.807 45 L CB 1.089 43.251 42.059 0.171 0.000 1.177 45 L HN 0.472 nan 8.230 nan 0.000 0.429 46 E N 2.430 122.766 120.200 0.226 0.000 2.246 46 E HA 0.143 4.485 4.350 -0.014 0.000 0.266 46 E C -1.635 175.123 176.600 0.264 0.000 0.880 46 E CA -0.749 55.828 56.400 0.295 0.000 0.762 46 E CB 2.206 32.136 29.700 0.384 0.000 1.180 46 E HN 0.434 nan 8.360 nan 0.000 0.416 47 W N 5.080 126.461 121.300 0.134 0.000 2.311 47 W HA 0.262 4.915 4.660 -0.011 0.000 0.310 47 W C -0.045 176.482 176.519 0.013 0.000 1.274 47 W CA -0.032 57.356 57.345 0.072 0.000 1.215 47 W CB 0.450 30.007 29.460 0.162 0.000 1.227 47 W HN 0.647 nan 8.180 nan 0.000 0.523 48 I N 4.612 124.799 120.570 -0.639 0.000 2.628 48 I HA 0.332 4.494 4.170 -0.014 0.000 0.255 48 I C 1.386 176.956 176.117 -0.911 0.000 1.119 48 I CA 0.894 61.726 61.300 -0.779 0.000 1.448 48 I CB -0.315 37.269 38.000 -0.693 0.000 1.133 48 I HN 0.595 nan 8.210 nan 0.000 0.438 49 G N -0.126 107.719 108.800 -1.592 0.000 2.313 49 G HA2 0.361 4.312 3.960 -0.014 0.000 0.296 49 G HA3 0.361 4.312 3.960 -0.014 0.000 0.296 49 G C -2.076 172.321 174.900 -0.839 0.000 1.356 49 G CA -0.353 43.845 45.100 -1.504 0.000 0.833 49 G HN -0.159 nan 8.290 nan 0.000 0.552 50 V N 0.123 119.798 119.914 -0.398 0.000 2.760 50 V HA 0.828 4.940 4.120 -0.014 0.000 0.309 50 V C -0.985 174.961 176.094 -0.247 0.000 1.077 50 V CA -0.883 61.263 62.300 -0.256 0.000 0.910 50 V CB 1.557 33.304 31.823 -0.127 0.000 1.008 50 V HN 1.018 nan 8.190 nan 0.000 0.424 51 I N 5.991 126.431 120.570 -0.217 0.000 2.474 51 I HA 0.639 4.801 4.170 -0.014 0.000 0.294 51 I C -0.283 175.703 176.117 -0.218 0.000 1.005 51 I CA -0.719 60.479 61.300 -0.170 0.000 1.113 51 I CB 1.445 39.409 38.000 -0.059 0.000 1.289 51 I HN 0.660 nan 8.210 nan 0.000 0.436 52 R N 7.742 128.077 120.500 -0.276 0.000 2.287 52 R HA 0.324 4.656 4.340 -0.014 0.000 0.316 52 R C -2.085 173.912 176.300 -0.506 0.000 1.050 52 R CA -1.433 54.370 56.100 -0.495 0.000 0.983 52 R CB 0.859 30.703 30.300 -0.759 0.000 1.140 52 R HN 0.419 nan 8.270 nan 0.000 0.528 53 P HA -0.201 nan 4.420 nan 0.000 0.218 53 P C 0.397 177.644 177.300 -0.088 0.000 1.148 53 P CA 1.158 64.172 63.100 -0.145 0.000 0.822 53 P CB 0.001 31.611 31.700 -0.151 0.000 0.784 54 Y N -2.254 118.032 120.300 -0.024 0.000 2.688 54 Y HA 0.342 4.884 4.550 -0.014 0.000 0.311 54 Y C 1.435 177.341 175.900 0.010 0.000 1.185 54 Y CA 0.438 58.538 58.100 -0.001 0.000 1.336 54 Y CB -1.101 37.356 38.460 -0.006 0.000 1.015 54 Y HN -0.087 nan 8.280 nan 0.000 0.522 55 G N -0.573 108.134 108.800 -0.155 0.000 3.912 55 G HA2 -0.035 3.917 3.960 -0.014 0.000 0.203 55 G HA3 -0.035 3.917 3.960 -0.014 0.000 0.203 55 G C -0.525 174.325 174.900 -0.083 0.000 1.112 55 G CA -0.501 44.550 45.100 -0.082 0.000 0.871 55 G HN 0.323 nan 8.290 nan 0.000 0.549 56 E N 2.069 122.191 120.200 -0.130 0.000 2.384 56 E HA 0.409 4.750 4.350 -0.014 0.000 0.266 56 E C -0.057 176.486 176.600 -0.094 0.000 1.012 56 E CA 0.255 56.602 56.400 -0.087 0.000 0.901 56 E CB 0.560 30.208 29.700 -0.088 0.000 0.967 56 E HN 0.237 nan 8.360 nan 0.000 0.435 57 T N 1.991 116.517 114.554 -0.047 0.000 2.876 57 T HA 0.513 4.855 4.350 -0.014 0.000 0.289 57 T C -0.472 174.188 174.700 -0.067 0.000 1.014 57 T CA -1.112 60.924 62.100 -0.108 0.000 0.986 57 T CB 1.280 70.091 68.868 -0.095 0.000 1.021 57 T HN 0.360 nan 8.240 nan 0.000 0.458 58 N N 1.230 119.836 118.700 -0.157 0.000 2.260 58 N HA 0.379 5.111 4.740 -0.014 0.000 0.293 58 N C -1.777 173.644 175.510 -0.147 0.000 1.058 58 N CA -0.474 52.584 53.050 0.014 0.000 0.824 58 N CB 2.418 41.013 38.487 0.179 0.000 1.551 58 N HN 0.613 nan 8.380 nan 0.000 0.475 59 Y N 0.203 120.575 120.300 0.120 0.000 2.429 59 Y HA 0.251 4.791 4.550 -0.016 0.000 0.342 59 Y C 0.790 176.830 175.900 0.232 0.000 1.004 59 Y CA -0.925 57.209 58.100 0.057 0.000 1.075 59 Y CB 1.096 39.589 38.460 0.055 0.000 1.214 59 Y HN 0.426 nan 8.280 nan 0.000 0.455 60 N N 2.636 121.575 118.700 0.398 0.000 2.411 60 N HA -0.080 4.652 4.740 -0.014 0.000 0.261 60 N C 0.815 176.565 175.510 0.400 0.000 1.248 60 N CA 0.343 53.718 53.050 0.543 0.000 0.885 60 N CB 0.921 39.796 38.487 0.647 0.000 1.062 60 N HN 0.693 nan 8.380 nan 0.000 0.471 61 Q N 3.583 123.558 119.800 0.292 0.000 2.181 61 Q HA -0.228 4.104 4.340 -0.014 0.000 0.205 61 Q C 1.380 177.444 176.000 0.107 0.000 0.980 61 Q CA 1.294 57.203 55.803 0.176 0.000 0.862 61 Q CB -0.226 28.589 28.738 0.128 0.000 0.905 61 Q HN 0.705 nan 8.270 nan 0.000 0.429 62 K N 0.028 120.483 120.400 0.091 0.000 2.209 62 K HA -0.113 4.199 4.320 -0.014 0.000 0.204 62 K C 1.084 177.530 176.600 -0.256 0.000 1.048 62 K CA 1.007 57.225 56.287 -0.114 0.000 0.940 62 K CB 0.045 32.421 32.500 -0.208 0.000 0.729 62 K HN 0.096 nan 8.250 nan 0.000 0.451 63 F N 0.200 120.207 119.950 0.094 0.000 2.704 63 F HA 0.235 4.753 4.527 -0.014 0.000 0.304 63 F C 1.895 177.701 175.800 0.010 0.000 1.094 63 F CA -0.119 57.924 58.000 0.072 0.000 1.275 63 F CB 0.333 39.394 39.000 0.103 0.000 1.073 63 F HN -0.102 nan 8.300 nan 0.000 0.586 64 K N 0.732 121.195 120.400 0.104 0.000 2.097 64 K HA -0.226 4.086 4.320 -0.014 0.000 0.206 64 K C 1.735 178.188 176.600 -0.244 0.000 1.049 64 K CA 1.922 58.086 56.287 -0.205 0.000 0.933 64 K CB -0.129 32.267 32.500 -0.173 0.000 0.717 64 K HN 0.116 nan 8.250 nan 0.000 0.442 65 D N 0.326 120.660 120.400 -0.111 0.000 2.117 65 D HA -0.108 4.524 4.640 -0.014 0.000 0.198 65 D C 1.366 177.617 176.300 -0.082 0.000 0.982 65 D CA 1.367 55.308 54.000 -0.098 0.000 0.828 65 D CB 0.286 41.048 40.800 -0.063 0.000 0.967 65 D HN 0.135 nan 8.370 nan 0.000 0.464 66 K N -0.818 119.562 120.400 -0.034 0.000 2.352 66 K HA 0.337 4.649 4.320 -0.014 0.000 0.194 66 K C 0.162 176.755 176.600 -0.011 0.000 1.038 66 K CA 0.044 56.325 56.287 -0.010 0.000 1.023 66 K CB 1.014 33.530 32.500 0.026 0.000 0.840 66 K HN 0.030 nan 8.250 nan 0.000 0.519 67 A N 1.270 124.095 122.820 0.010 0.000 2.324 67 A HA 0.535 4.846 4.320 -0.014 0.000 0.330 67 A C -0.599 176.986 177.584 0.001 0.000 1.165 67 A CA -0.320 51.719 52.037 0.005 0.000 0.813 67 A CB 1.103 20.155 19.000 0.088 0.000 1.197 67 A HN 0.001 nan 8.150 nan 0.000 0.484 68 T N 2.671 117.222 114.554 -0.005 0.000 2.928 68 T HA 0.496 4.837 4.350 -0.014 0.000 0.296 68 T C -0.469 174.241 174.700 0.017 0.000 1.000 68 T CA -0.187 61.956 62.100 0.073 0.000 0.989 68 T CB 0.963 69.820 68.868 -0.018 0.000 1.005 68 T HN 0.605 nan 8.240 nan 0.000 0.442 69 M N 3.280 122.940 119.600 0.100 0.000 2.238 69 M HA 0.559 5.031 4.480 -0.014 0.000 0.350 69 M C 0.323 176.657 176.300 0.058 0.000 1.138 69 M CA -0.515 54.769 55.300 -0.028 0.000 1.040 69 M CB 1.581 34.121 32.600 -0.099 0.000 1.639 69 M HN 0.800 nan 8.290 nan 0.000 0.451 70 T N 0.018 114.636 114.554 0.107 0.000 2.865 70 T HA 0.881 5.223 4.350 -0.014 0.000 0.294 70 T C -0.623 174.237 174.700 0.267 0.000 1.119 70 T CA -0.905 61.286 62.100 0.151 0.000 1.007 70 T CB 1.770 70.703 68.868 0.108 0.000 1.225 70 T HN 0.655 nan 8.240 nan 0.000 0.515 71 V N -1.764 118.305 119.914 0.258 0.000 3.049 71 V HA 0.803 4.915 4.120 -0.014 0.000 0.309 71 V C -1.814 174.450 176.094 0.283 0.000 1.148 71 V CA -0.886 61.602 62.300 0.314 0.000 0.990 71 V CB 2.083 34.088 31.823 0.303 0.000 1.039 71 V HN 1.047 nan 8.190 nan 0.000 0.430 72 D N 2.180 122.745 120.400 0.275 0.000 2.461 72 D HA 0.492 5.124 4.640 -0.014 0.000 0.240 72 D C 0.776 177.115 176.300 0.065 0.000 1.094 72 D CA -0.397 53.705 54.000 0.171 0.000 0.868 72 D CB 1.550 42.476 40.800 0.210 0.000 1.062 72 D HN 0.583 nan 8.370 nan 0.000 0.530 73 I N 1.609 122.249 120.570 0.117 0.000 2.315 73 I HA -0.229 3.933 4.170 -0.014 0.000 0.248 73 I C 2.153 178.257 176.117 -0.022 0.000 1.117 73 I CA 0.596 61.975 61.300 0.131 0.000 1.404 73 I CB 0.084 38.200 38.000 0.194 0.000 1.071 73 I HN 0.282 nan 8.210 nan 0.000 0.419 74 S N 0.306 115.998 115.700 -0.014 0.000 2.383 74 S HA -0.158 4.304 4.470 -0.014 0.000 0.229 74 S C 1.878 176.419 174.600 -0.098 0.000 1.030 74 S CA 1.763 59.940 58.200 -0.039 0.000 1.002 74 S CB -0.271 62.920 63.200 -0.013 0.000 0.829 74 S HN 0.621 nan 8.310 nan 0.000 0.467 75 S N 0.054 115.675 115.700 -0.132 0.000 2.572 75 S HA 0.297 4.759 4.470 -0.014 0.000 0.228 75 S C 0.481 174.860 174.600 -0.368 0.000 0.963 75 S CA 0.104 58.197 58.200 -0.177 0.000 0.939 75 S CB -0.067 63.080 63.200 -0.089 0.000 0.804 75 S HN 0.154 nan 8.310 nan 0.000 0.480 76 S N 0.778 116.098 115.700 -0.633 0.000 3.581 76 S HA -0.127 4.335 4.470 -0.014 0.000 0.354 76 S C -0.063 173.718 174.600 -1.366 0.000 1.059 76 S CA 1.070 58.400 58.200 -1.450 0.000 1.060 76 S CB -2.176 60.506 63.200 -0.863 0.000 0.908 76 S HN 0.795 nan 8.310 nan 0.000 0.475 77 T N 1.332 115.396 114.554 -0.816 0.000 2.841 77 T HA 0.700 5.042 4.350 -0.014 0.000 0.285 77 T C 0.034 174.601 174.700 -0.222 0.000 0.991 77 T CA 0.092 61.928 62.100 -0.439 0.000 0.966 77 T CB 1.840 70.457 68.868 -0.419 0.000 0.962 77 T HN 0.515 nan 8.240 nan 0.000 0.438 78 A N 2.972 125.762 122.820 -0.050 0.000 2.295 78 A HA 0.843 5.154 4.320 -0.014 0.000 0.318 78 A C -1.437 176.122 177.584 -0.042 0.000 1.134 78 A CA -0.569 51.554 52.037 0.143 0.000 0.827 78 A CB 0.552 19.758 19.000 0.344 0.000 1.136 78 A HN 0.811 nan 8.150 nan 0.000 0.493 79 Y N 0.014 120.477 120.300 0.273 0.000 2.462 79 Y HA 0.577 5.120 4.550 -0.011 0.000 0.346 79 Y C -0.456 175.284 175.900 -0.266 0.000 0.976 79 Y CA -0.727 57.405 58.100 0.054 0.000 1.044 79 Y CB 2.193 40.645 38.460 -0.014 0.000 1.230 79 Y HN 0.580 nan 8.280 nan 0.000 0.455 80 L N 3.041 123.957 121.223 -0.512 0.000 2.343 80 L HA 0.517 4.849 4.340 -0.014 0.000 0.278 80 L C -0.602 175.998 176.870 -0.451 0.000 0.996 80 L CA -0.419 53.917 54.840 -0.840 0.000 0.831 80 L CB 1.371 42.369 42.059 -1.767 0.000 1.232 80 L HN 0.738 nan 8.230 nan 0.000 0.413 81 E N 4.673 124.695 120.200 -0.296 0.000 2.250 81 E HA 0.828 5.170 4.350 -0.014 0.000 0.269 81 E C -1.570 174.904 176.600 -0.210 0.000 1.018 81 E CA -0.573 55.701 56.400 -0.211 0.000 0.873 81 E CB 1.078 30.696 29.700 -0.136 0.000 1.134 81 E HN 0.680 nan 8.360 nan 0.000 0.403 82 L N 1.507 122.736 121.223 0.011 0.000 2.731 82 L HA 0.304 4.635 4.340 -0.014 0.000 0.256 82 L C -0.731 176.164 176.870 0.041 0.000 0.947 82 L CA -0.812 54.046 54.840 0.030 0.000 0.914 82 L CB 2.019 44.096 42.059 0.030 0.000 1.470 82 L HN 0.807 nan 8.230 nan 0.000 0.421 83 T N -3.461 111.127 114.554 0.056 0.000 2.888 83 T HA 0.324 4.666 4.350 -0.014 0.000 0.288 83 T C 0.991 175.739 174.700 0.079 0.000 1.063 83 T CA 0.052 62.187 62.100 0.058 0.000 1.010 83 T CB 1.696 70.592 68.868 0.046 0.000 1.214 83 T HN 0.684 nan 8.240 nan 0.000 0.533 84 S N 0.008 115.756 115.700 0.079 0.000 2.419 84 S HA -0.152 4.310 4.470 -0.014 0.000 0.235 84 S C 1.397 176.060 174.600 0.104 0.000 1.019 84 S CA 0.986 59.244 58.200 0.096 0.000 0.982 84 S CB -0.726 62.528 63.200 0.089 0.000 0.789 84 S HN 0.713 nan 8.310 nan 0.000 0.490 85 E N 1.595 121.851 120.200 0.092 0.000 2.409 85 E HA -0.039 4.303 4.350 -0.014 0.000 0.198 85 E C 0.904 177.581 176.600 0.129 0.000 1.024 85 E CA 0.667 57.125 56.400 0.097 0.000 0.861 85 E CB -0.358 29.386 29.700 0.073 0.000 0.788 85 E HN 0.685 nan 8.360 nan 0.000 0.521 86 D N 0.376 120.864 120.400 0.147 0.000 2.349 86 D HA 0.011 4.643 4.640 -0.014 0.000 0.215 86 D C 0.024 176.470 176.300 0.243 0.000 1.016 86 D CA 0.162 54.295 54.000 0.221 0.000 0.870 86 D CB 0.231 41.145 40.800 0.190 0.000 0.917 86 D HN -0.115 nan 8.370 nan 0.000 0.524 87 S N 0.824 116.624 115.700 0.166 0.000 2.515 87 S HA 0.432 4.893 4.470 -0.014 0.000 0.285 87 S C 0.298 174.944 174.600 0.077 0.000 1.265 87 S CA -0.274 58.011 58.200 0.142 0.000 1.079 87 S CB 0.989 64.266 63.200 0.129 0.000 0.877 87 S HN 0.346 nan 8.310 nan 0.000 0.493 88 A N 3.402 126.245 122.820 0.037 0.000 2.544 88 A HA 0.563 4.874 4.320 -0.014 0.000 0.291 88 A C -1.370 176.079 177.584 -0.224 0.000 1.055 88 A CA -0.792 51.132 52.037 -0.188 0.000 0.651 88 A CB 0.702 19.436 19.000 -0.444 0.000 1.296 88 A HN 0.567 nan 8.150 nan 0.000 0.431 89 I N 1.048 121.418 120.570 -0.334 0.000 2.395 89 I HA 0.321 4.483 4.170 -0.014 0.000 0.289 89 I C -1.077 174.713 176.117 -0.545 0.000 1.023 89 I CA 0.146 61.234 61.300 -0.354 0.000 1.350 89 I CB 0.474 38.237 38.000 -0.395 0.000 1.409 89 I HN 0.583 nan 8.210 nan 0.000 0.507 90 Y N 5.932 126.092 120.300 -0.234 0.000 2.341 90 Y HA 0.413 4.957 4.550 -0.011 0.000 0.338 90 Y C -0.443 175.381 175.900 -0.126 0.000 0.965 90 Y CA -0.546 57.501 58.100 -0.088 0.000 1.108 90 Y CB 1.345 39.822 38.460 0.027 0.000 1.180 90 Y HN 0.325 nan 8.280 nan 0.000 0.458 91 Y N 1.831 122.292 120.300 0.268 0.000 2.420 91 Y HA 0.530 5.072 4.550 -0.013 0.000 0.334 91 Y C 0.342 176.214 175.900 -0.045 0.000 1.094 91 Y CA -1.402 56.802 58.100 0.174 0.000 1.126 91 Y CB 1.185 39.822 38.460 0.294 0.000 1.217 91 Y HN 0.707 nan 8.280 nan 0.000 0.462 92 c N 0.766 119.260 118.600 -0.176 0.000 2.365 92 c HA 1.014 5.575 4.570 -0.014 0.000 0.349 92 c C -0.035 173.774 174.090 -0.467 0.000 1.191 92 c CA -0.748 55.140 56.329 -0.735 0.000 2.114 92 c CB 0.175 42.015 42.510 -1.118 0.000 2.367 92 c HN 1.021 nan 8.230 nan 0.000 0.530 93 A N 2.618 125.081 122.820 -0.596 0.000 2.574 93 A HA 0.810 5.121 4.320 -0.014 0.000 0.297 93 A C -0.753 176.661 177.584 -0.284 0.000 1.062 93 A CA -0.737 50.938 52.037 -0.602 0.000 0.686 93 A CB 1.135 19.328 19.000 -1.346 0.000 1.285 93 A HN 0.924 nan 8.150 nan 0.000 0.403 94 R N 0.584 121.002 120.500 -0.136 0.000 2.536 94 R HA 0.463 4.795 4.340 -0.014 0.000 0.279 94 R C -0.825 175.555 176.300 0.132 0.000 1.001 94 R CA -0.422 55.696 56.100 0.030 0.000 1.027 94 R CB 1.222 31.509 30.300 -0.022 0.000 1.096 94 R HN 0.930 nan 8.270 nan 0.000 0.502 95 D N -0.787 119.734 120.400 0.202 0.000 2.437 95 D HA 0.047 4.678 4.640 -0.014 0.000 0.259 95 D C -0.261 176.153 176.300 0.190 0.000 1.118 95 D CA -0.635 53.437 54.000 0.120 0.000 1.017 95 D CB 0.639 41.490 40.800 0.085 0.000 1.120 95 D HN 0.423 nan 8.370 nan 0.000 0.541 96 W N 0.424 121.681 121.300 -0.072 0.000 2.937 96 W HA 0.266 4.917 4.660 -0.014 0.000 0.435 96 W C -0.186 176.305 176.519 -0.047 0.000 0.912 96 W CA -0.921 56.392 57.345 -0.053 0.000 2.209 96 W CB -1.136 28.273 29.460 -0.085 0.000 1.144 96 W HN 0.721 nan 8.180 nan 0.000 0.762 97 E N -0.402 119.846 120.200 0.080 0.000 2.971 97 E HA -0.318 4.024 4.350 -0.014 0.000 0.271 97 E C 0.848 177.387 176.600 -0.102 0.000 1.053 97 E CA 0.846 57.233 56.400 -0.021 0.000 0.817 97 E CB -0.835 28.835 29.700 -0.050 0.000 1.410 97 E HN 0.409 nan 8.360 nan 0.000 0.445 98 R N -0.831 119.604 120.500 -0.109 0.000 2.613 98 R HA 0.267 4.598 4.340 -0.014 0.000 0.361 98 R C 1.203 177.436 176.300 -0.111 0.000 1.072 98 R CA 0.409 56.422 56.100 -0.146 0.000 1.089 98 R CB 1.100 31.273 30.300 -0.211 0.000 1.343 98 R HN 0.291 nan 8.270 nan 0.000 0.571 99 G N 0.676 109.421 108.800 -0.091 0.000 2.792 99 G HA2 -0.235 3.717 3.960 -0.014 0.000 0.201 99 G HA3 -0.235 3.717 3.960 -0.014 0.000 0.201 99 G C -0.377 174.411 174.900 -0.187 0.000 1.322 99 G CA -0.631 44.399 45.100 -0.117 0.000 0.910 99 G HN 0.145 nan 8.290 nan 0.000 0.535 100 F N 2.812 122.681 119.950 -0.135 0.000 2.500 100 F HA 0.516 5.036 4.527 -0.012 0.000 0.349 100 F C 0.590 176.324 175.800 -0.110 0.000 1.127 100 F CA -0.887 56.948 58.000 -0.276 0.000 0.998 100 F CB 1.722 40.296 39.000 -0.710 0.000 1.237 100 F HN 0.190 nan 8.300 nan 0.000 0.439 101 D N 0.618 120.962 120.400 -0.094 0.000 2.301 101 D HA -0.041 4.591 4.640 -0.014 0.000 0.206 101 D C -0.233 175.803 176.300 -0.440 0.000 0.979 101 D CA 0.819 54.620 54.000 -0.332 0.000 0.874 101 D CB -0.099 40.295 40.800 -0.678 0.000 0.968 101 D HN 0.323 nan 8.370 nan 0.000 0.510 102 Y N -0.970 119.310 120.300 -0.032 0.000 2.376 102 Y HA 0.472 5.014 4.550 -0.013 0.000 0.340 102 Y C -0.818 175.060 175.900 -0.037 0.000 0.965 102 Y CA -1.189 56.918 58.100 0.011 0.000 1.078 102 Y CB 1.417 39.829 38.460 -0.080 0.000 1.193 102 Y HN -0.219 nan 8.280 nan 0.000 0.452 103 W N 0.979 122.319 121.300 0.066 0.000 2.844 103 W HA 0.687 5.338 4.660 -0.015 0.000 0.340 103 W C 0.393 176.937 176.519 0.041 0.000 1.093 103 W CA -1.235 56.105 57.345 -0.010 0.000 1.212 103 W CB 1.566 30.951 29.460 -0.126 0.000 1.422 103 W HN 0.722 nan 8.180 nan 0.000 0.515 104 G N 1.406 110.363 108.800 0.262 0.000 2.684 104 G HA2 0.159 4.111 3.960 -0.014 0.000 0.255 104 G HA3 0.159 4.111 3.960 -0.014 0.000 0.255 104 G C 0.693 175.795 174.900 0.338 0.000 1.219 104 G CA -0.323 44.913 45.100 0.227 0.000 0.901 104 G HN 0.555 nan 8.290 nan 0.000 0.548 105 Q N -0.107 119.828 119.800 0.225 0.000 2.451 105 Q HA 0.243 4.574 4.340 -0.014 0.000 0.206 105 Q C 0.808 176.924 176.000 0.194 0.000 0.947 105 Q CA 0.949 56.876 55.803 0.206 0.000 0.937 105 Q CB -0.234 28.569 28.738 0.108 0.000 1.025 105 Q HN 1.821 nan 8.270 nan 0.000 0.511 106 G N 0.346 109.225 108.800 0.131 0.000 2.719 106 G HA2 -0.144 3.807 3.960 -0.014 0.000 0.686 106 G HA3 -0.144 3.807 3.960 -0.014 0.000 0.686 106 G C -0.939 173.906 174.900 -0.093 0.000 1.201 106 G CA -0.244 44.730 45.100 -0.210 0.000 0.768 106 G HN 0.187 nan 8.290 nan 0.000 0.629 107 T N 1.864 116.371 114.554 -0.079 0.000 2.809 107 T HA 0.509 4.851 4.350 -0.014 0.000 0.284 107 T C -0.015 174.692 174.700 0.012 0.000 0.992 107 T CA -0.432 61.671 62.100 0.006 0.000 0.957 107 T CB 1.528 70.443 68.868 0.079 0.000 0.942 107 T HN 0.957 nan 8.240 nan 0.000 0.439 108 L N 5.815 127.028 121.223 -0.016 0.000 2.278 108 L HA 0.519 4.851 4.340 -0.014 0.000 0.287 108 L C -0.681 176.207 176.870 0.029 0.000 1.072 108 L CA -0.075 54.758 54.840 -0.011 0.000 0.819 108 L CB 0.400 42.429 42.059 -0.051 0.000 1.176 108 L HN 0.405 nan 8.230 nan 0.000 0.435 109 V N 4.540 124.516 119.914 0.104 0.000 2.370 109 V HA 0.455 4.566 4.120 -0.014 0.000 0.279 109 V C 0.229 176.374 176.094 0.084 0.000 1.029 109 V CA -0.456 61.904 62.300 0.099 0.000 0.870 109 V CB 1.499 33.416 31.823 0.157 0.000 0.984 109 V HN 0.814 nan 8.190 nan 0.000 0.451 110 T N 4.694 119.273 114.554 0.041 0.000 2.770 110 T HA 0.488 4.830 4.350 -0.014 0.000 0.283 110 T C -0.286 174.469 174.700 0.093 0.000 0.988 110 T CA -0.329 61.802 62.100 0.052 0.000 0.957 110 T CB 1.456 70.300 68.868 -0.040 0.000 0.930 110 T HN 0.338 nan 8.240 nan 0.000 0.443 111 V N 3.499 123.489 119.914 0.125 0.000 2.350 111 V HA 0.748 4.859 4.120 -0.014 0.000 0.276 111 V C 0.156 176.350 176.094 0.167 0.000 1.028 111 V CA -0.343 62.033 62.300 0.127 0.000 0.860 111 V CB 1.044 32.930 31.823 0.106 0.000 0.990 111 V HN 0.929 nan 8.190 nan 0.000 0.453 112 S N 2.957 118.769 115.700 0.187 0.000 2.552 112 S HA 0.373 4.834 4.470 -0.014 0.000 0.272 112 S C 0.531 175.221 174.600 0.150 0.000 1.150 112 S CA -0.240 58.087 58.200 0.212 0.000 0.849 112 S CB 2.281 65.738 63.200 0.427 0.000 1.113 112 S HN 0.520 nan 8.310 nan 0.000 0.458 113 S N 1.336 117.083 115.700 0.078 0.000 2.558 113 S HA 0.360 4.822 4.470 -0.014 0.000 0.217 113 S C 0.804 175.404 174.600 0.000 0.000 0.975 113 S CA 0.399 58.621 58.200 0.036 0.000 0.912 113 S CB -0.175 63.031 63.200 0.009 0.000 0.776 113 S HN 0.917 nan 8.310 nan 0.000 0.526 114 A N 1.615 124.399 122.820 -0.059 0.000 2.407 114 A HA 0.555 4.867 4.320 -0.014 0.000 0.248 114 A C 0.495 178.072 177.584 -0.012 0.000 1.082 114 A CA -0.332 51.577 52.037 -0.213 0.000 0.785 114 A CB 0.287 18.820 19.000 -0.779 0.000 1.020 114 A HN 0.287 nan 8.150 nan 0.000 0.489 115 S N 0.487 116.184 115.700 -0.004 0.000 2.592 115 S HA 0.346 4.808 4.470 -0.014 0.000 0.271 115 S C 0.500 175.254 174.600 0.256 0.000 1.326 115 S CA -0.392 57.876 58.200 0.113 0.000 1.024 115 S CB 0.659 63.898 63.200 0.064 0.000 0.921 115 S HN 0.765 nan 8.310 nan 0.000 0.527 116 T N 2.962 117.673 114.554 0.262 0.000 2.928 116 T HA 0.185 4.526 4.350 -0.014 0.000 0.305 116 T C 0.084 174.943 174.700 0.265 0.000 1.035 116 T CA 0.251 62.534 62.100 0.304 0.000 1.145 116 T CB 0.013 69.001 68.868 0.201 0.000 0.963 116 T HN 0.485 nan 8.240 nan 0.000 0.545 117 K N 1.525 122.123 120.400 0.331 0.000 2.581 117 K HA 0.509 4.821 4.320 -0.014 0.000 0.249 117 K C 0.050 176.777 176.600 0.210 0.000 0.966 117 K CA -0.662 55.762 56.287 0.229 0.000 0.811 117 K CB 1.417 34.026 32.500 0.182 0.000 1.223 117 K HN 0.760 nan 8.250 nan 0.000 0.438 118 G N 3.866 112.760 108.800 0.157 0.000 2.503 118 G HA2 0.317 4.269 3.960 -0.014 0.000 0.257 118 G HA3 0.317 4.269 3.960 -0.014 0.000 0.257 118 G C -2.382 172.508 174.900 -0.016 0.000 1.214 118 G CA -0.986 44.162 45.100 0.080 0.000 0.839 118 G HN 0.425 nan 8.290 nan 0.000 0.559 119 P HA 0.213 nan 4.420 nan 0.000 0.274 119 P C -0.354 176.884 177.300 -0.103 0.000 1.231 119 P CA -0.336 62.725 63.100 -0.064 0.000 0.790 119 P CB 1.312 32.901 31.700 -0.185 0.000 0.951 120 S N 0.664 116.289 115.700 -0.124 0.000 2.499 120 S HA 0.356 4.818 4.470 -0.014 0.000 0.279 120 S C -0.021 174.229 174.600 -0.582 0.000 1.219 120 S CA -0.552 57.430 58.200 -0.362 0.000 1.062 120 S CB 0.545 63.559 63.200 -0.310 0.000 0.978 120 S HN 0.199 nan 8.310 nan 0.000 0.489 121 V N 4.855 124.358 119.914 -0.685 0.000 2.378 121 V HA 0.514 4.626 4.120 -0.014 0.000 0.288 121 V C -1.068 174.685 176.094 -0.569 0.000 1.016 121 V CA -0.570 61.437 62.300 -0.489 0.000 0.840 121 V CB 0.375 32.045 31.823 -0.255 0.000 0.994 121 V HN 0.717 nan 8.190 nan 0.000 0.431 122 F N 5.980 125.953 119.950 0.038 0.000 2.522 122 F HA 0.677 5.196 4.527 -0.013 0.000 0.324 122 F C -2.147 173.691 175.800 0.064 0.000 1.077 122 F CA -2.981 55.047 58.000 0.046 0.000 0.944 122 F CB 1.853 40.881 39.000 0.047 0.000 1.175 122 F HN 0.270 nan 8.300 nan 0.000 0.468 123 P HA 0.235 nan 4.420 nan 0.000 0.279 123 P C -0.885 176.529 177.300 0.191 0.000 1.239 123 P CA -0.163 63.059 63.100 0.203 0.000 0.789 123 P CB 1.198 32.999 31.700 0.168 0.000 0.933 124 L N 2.208 123.545 121.223 0.190 0.000 2.360 124 L HA 0.429 4.761 4.340 -0.014 0.000 0.265 124 L C 0.873 177.817 176.870 0.123 0.000 1.066 124 L CA -0.831 54.097 54.840 0.147 0.000 0.929 124 L CB 0.522 42.675 42.059 0.157 0.000 1.306 124 L HN 0.372 nan 8.230 nan 0.000 0.434 125 A N 5.131 128.011 122.820 0.101 0.000 2.462 125 A HA 0.512 4.824 4.320 -0.014 0.000 0.243 125 A C -2.137 175.481 177.584 0.058 0.000 1.076 125 A CA -0.897 51.192 52.037 0.086 0.000 0.773 125 A CB -0.273 18.773 19.000 0.076 0.000 1.010 125 A HN 0.365 nan 8.150 nan 0.000 0.493 126 P HA 0.298 nan 4.420 nan 0.000 0.275 126 P C -0.238 177.078 177.300 0.026 0.000 1.228 126 P CA -0.016 63.096 63.100 0.021 0.000 0.786 126 P CB 1.358 33.061 31.700 0.004 0.000 0.927 127 S N 0.044 115.754 115.700 0.017 0.000 2.903 127 S HA 0.345 4.807 4.470 -0.014 0.000 0.314 127 S C 1.263 175.869 174.600 0.011 0.000 1.177 127 S CA 0.087 58.297 58.200 0.017 0.000 0.859 127 S CB 0.379 63.589 63.200 0.018 0.000 1.265 127 S HN 0.410 nan 8.310 nan 0.000 0.584 128 S N 0.523 116.230 115.700 0.011 0.000 2.428 128 S HA 0.005 4.467 4.470 -0.014 0.000 0.230 128 S C 1.222 175.825 174.600 0.005 0.000 1.014 128 S CA 0.381 58.585 58.200 0.007 0.000 0.957 128 S CB -0.526 62.679 63.200 0.007 0.000 0.784 128 S HN 0.553 nan 8.310 nan 0.000 0.499 129 K N 1.985 122.389 120.400 0.007 0.000 2.486 129 K HA 0.131 4.443 4.320 -0.014 0.000 0.194 129 K C 1.427 178.030 176.600 0.005 0.000 1.033 129 K CA 0.906 57.196 56.287 0.006 0.000 1.004 129 K CB -0.136 32.368 32.500 0.007 0.000 0.798 129 K HN 0.656 nan 8.250 nan 0.000 0.495 130 S N -0.528 115.174 115.700 0.004 0.000 2.855 130 S HA 0.072 4.534 4.470 -0.014 0.000 0.249 130 S C 0.271 174.866 174.600 -0.008 0.000 1.033 130 S CA -0.728 57.472 58.200 0.000 0.000 1.038 130 S CB -0.074 63.127 63.200 0.002 0.000 0.960 130 S HN 0.131 nan 8.310 nan 0.000 0.548 131 T N -0.468 114.083 114.554 -0.005 0.000 2.929 131 T HA 0.720 5.061 4.350 -0.014 0.000 0.284 131 T C -0.275 174.421 174.700 -0.007 0.000 1.014 131 T CA -0.740 61.355 62.100 -0.008 0.000 1.051 131 T CB 1.657 70.523 68.868 -0.004 0.000 1.028 131 T HN 0.204 nan 8.240 nan 0.000 0.485 132 S N 0.994 116.688 115.700 -0.009 0.000 2.423 132 S HA 0.567 5.028 4.470 -0.014 0.000 0.213 132 S C 0.681 175.277 174.600 -0.007 0.000 1.131 132 S CA 0.372 58.568 58.200 -0.006 0.000 1.155 132 S CB -0.469 62.728 63.200 -0.006 0.000 1.202 132 S HN 1.884 nan 8.310 nan 0.000 0.441 133 G N 3.802 112.600 108.800 -0.004 0.000 2.557 133 G HA2 -0.239 3.713 3.960 -0.014 0.000 0.292 133 G HA3 -0.239 3.713 3.960 -0.014 0.000 0.292 133 G C 0.828 175.726 174.900 -0.004 0.000 1.162 133 G CA 0.201 45.299 45.100 -0.004 0.000 0.964 133 G HN 1.660 nan 8.290 nan 0.000 0.541 134 G N 0.756 109.553 108.800 -0.005 0.000 3.284 134 G HA2 0.527 4.479 3.960 -0.014 0.000 0.236 134 G HA3 0.527 4.479 3.960 -0.014 0.000 0.236 134 G C 0.600 175.493 174.900 -0.011 0.000 1.158 134 G CA 1.716 46.813 45.100 -0.005 0.000 0.774 134 G HN 1.759 nan 8.290 nan 0.000 0.545 135 T N -2.045 112.498 114.554 -0.018 0.000 2.824 135 T HA 0.755 5.097 4.350 -0.014 0.000 0.282 135 T C -0.458 174.219 174.700 -0.038 0.000 0.993 135 T CA -0.556 61.524 62.100 -0.033 0.000 0.967 135 T CB 2.454 71.300 68.868 -0.038 0.000 0.960 135 T HN 0.329 nan 8.240 nan 0.000 0.441 136 A N 2.110 124.895 122.820 -0.058 0.000 2.340 136 A HA 0.942 5.254 4.320 -0.014 0.000 0.331 136 A C 0.100 177.623 177.584 -0.101 0.000 1.140 136 A CA -0.948 51.052 52.037 -0.061 0.000 0.801 136 A CB 1.062 20.033 19.000 -0.049 0.000 1.234 136 A HN 1.463 nan 8.150 nan 0.000 0.469 137 A N 1.048 123.822 122.820 -0.076 0.000 2.312 137 A HA 0.777 5.089 4.320 -0.014 0.000 0.326 137 A C -0.441 177.090 177.584 -0.089 0.000 1.172 137 A CA -0.341 51.641 52.037 -0.092 0.000 0.821 137 A CB 0.224 19.204 19.000 -0.033 0.000 1.166 137 A HN 1.947 nan 8.150 nan 0.000 0.493 138 L N -0.513 120.624 121.223 -0.143 0.000 2.491 138 L HA 1.080 5.412 4.340 -0.014 0.000 0.254 138 L C -0.055 176.784 176.870 -0.051 0.000 1.048 138 L CA -0.087 54.704 54.840 -0.083 0.000 0.855 138 L CB 1.509 43.495 42.059 -0.120 0.000 1.466 138 L HN 1.273 nan 8.230 nan 0.000 0.409 139 G N -1.305 107.589 108.800 0.156 0.000 2.489 139 G HA2 0.573 4.525 3.960 -0.014 0.000 0.305 139 G HA3 0.573 4.525 3.960 -0.014 0.000 0.305 139 G C -2.056 173.130 174.900 0.477 0.000 1.311 139 G CA -0.398 44.933 45.100 0.385 0.000 0.813 139 G HN 0.812 nan 8.290 nan 0.000 0.480 140 c N -0.433 118.427 118.600 0.434 0.000 2.547 140 c HA 0.698 5.259 4.570 -0.014 0.000 0.313 140 c C -0.429 173.787 174.090 0.210 0.000 1.191 140 c CA -0.585 55.885 56.329 0.234 0.000 1.474 140 c CB 0.802 43.337 42.510 0.041 0.000 2.081 140 c HN 0.801 nan 8.230 nan 0.000 0.476 141 L N 4.440 125.785 121.223 0.203 0.000 2.264 141 L HA 0.663 4.995 4.340 -0.014 0.000 0.289 141 L C -0.544 176.422 176.870 0.160 0.000 1.044 141 L CA 0.274 55.244 54.840 0.216 0.000 0.807 141 L CB 0.997 43.222 42.059 0.277 0.000 1.192 141 L HN 0.516 nan 8.230 nan 0.000 0.425 142 V N 6.097 126.100 119.914 0.148 0.000 2.277 142 V HA 0.429 4.540 4.120 -0.014 0.000 0.269 142 V C 0.132 176.361 176.094 0.224 0.000 1.036 142 V CA -0.611 61.746 62.300 0.096 0.000 0.821 142 V CB 0.602 32.450 31.823 0.042 0.000 1.052 142 V HN 0.729 nan 8.190 nan 0.000 0.462 143 K N 2.749 123.259 120.400 0.183 0.000 2.259 143 K HA 0.438 4.750 4.320 -0.014 0.000 0.252 143 K C -0.830 175.893 176.600 0.205 0.000 0.936 143 K CA -0.560 55.865 56.287 0.229 0.000 0.810 143 K CB 1.171 33.851 32.500 0.300 0.000 1.143 143 K HN 0.625 nan 8.250 nan 0.000 0.427 144 D N 2.057 122.542 120.400 0.142 0.000 2.848 144 D HA -0.209 4.422 4.640 -0.014 0.000 0.245 144 D C -1.260 175.115 176.300 0.125 0.000 1.122 144 D CA 1.195 55.244 54.000 0.083 0.000 0.769 144 D CB -1.377 39.479 40.800 0.095 0.000 1.025 144 D HN 0.502 nan 8.370 nan 0.000 0.423 145 Y N -1.511 118.829 120.300 0.068 0.000 2.605 145 Y HA 0.830 5.372 4.550 -0.015 0.000 0.343 145 Y C -1.143 174.912 175.900 0.258 0.000 1.036 145 Y CA -1.727 56.376 58.100 0.004 0.000 1.065 145 Y CB 1.633 39.898 38.460 -0.324 0.000 1.288 145 Y HN -0.030 nan 8.280 nan 0.000 0.481 146 F N 2.717 122.820 119.950 0.255 0.000 2.669 146 F HA 0.595 5.113 4.527 -0.015 0.000 0.315 146 F C -3.007 173.058 175.800 0.443 0.000 1.109 146 F CA -1.947 56.248 58.000 0.324 0.000 1.028 146 F CB 2.277 41.379 39.000 0.170 0.000 1.287 146 F HN 0.458 nan 8.300 nan 0.000 0.452 147 P HA 0.209 nan 4.420 nan 0.000 0.297 147 P C -0.834 176.444 177.300 -0.038 0.000 1.307 147 P CA -0.235 62.415 63.100 -0.750 0.000 0.773 147 P CB 0.962 32.245 31.700 -0.697 0.000 1.265 148 E N 0.275 120.318 120.200 -0.262 0.000 2.422 148 E HA 0.129 4.471 4.350 -0.014 0.000 0.260 148 E C -1.826 174.735 176.600 -0.065 0.000 1.108 148 E CA -0.690 55.631 56.400 -0.132 0.000 0.943 148 E CB -0.397 29.080 29.700 -0.371 0.000 0.961 148 E HN 0.421 nan 8.360 nan 0.000 0.443 149 P HA 0.257 nan 4.420 nan 0.000 0.289 149 P C -0.813 176.493 177.300 0.009 0.000 1.302 149 P CA -0.622 62.475 63.100 -0.006 0.000 0.923 149 P CB 1.423 33.098 31.700 -0.043 0.000 1.238 150 V N -2.453 117.411 119.914 -0.083 0.000 2.881 150 V HA 0.888 5.000 4.120 -0.014 0.000 0.316 150 V C -0.094 175.939 176.094 -0.102 0.000 1.070 150 V CA -0.685 61.516 62.300 -0.165 0.000 0.976 150 V CB 1.141 32.686 31.823 -0.463 0.000 1.038 150 V HN 0.767 nan 8.190 nan 0.000 0.446 151 T N 0.049 114.545 114.554 -0.096 0.000 2.856 151 T HA 0.820 5.162 4.350 -0.014 0.000 0.283 151 T C -0.686 173.958 174.700 -0.094 0.000 1.008 151 T CA -0.694 61.363 62.100 -0.071 0.000 0.997 151 T CB 1.543 70.377 68.868 -0.056 0.000 0.992 151 T HN 0.936 nan 8.240 nan 0.000 0.454 152 V N 2.743 122.610 119.914 -0.077 0.000 2.588 152 V HA 0.765 4.877 4.120 -0.014 0.000 0.304 152 V C 0.118 176.148 176.094 -0.108 0.000 1.042 152 V CA -0.776 61.448 62.300 -0.128 0.000 0.877 152 V CB 1.592 33.349 31.823 -0.110 0.000 0.996 152 V HN 1.286 nan 8.190 nan 0.000 0.425 153 S N 2.628 118.219 115.700 -0.183 0.000 2.671 153 S HA 0.827 5.289 4.470 -0.014 0.000 0.299 153 S C -1.656 172.785 174.600 -0.264 0.000 1.116 153 S CA -0.792 57.348 58.200 -0.101 0.000 0.912 153 S CB 1.917 65.097 63.200 -0.034 0.000 1.130 153 S HN 0.531 nan 8.310 nan 0.000 0.501 154 W N 0.789 122.097 121.300 0.013 0.000 2.656 154 W HA 0.533 5.186 4.660 -0.012 0.000 0.327 154 W C -0.130 176.416 176.519 0.045 0.000 1.041 154 W CA -0.239 57.129 57.345 0.039 0.000 1.229 154 W CB 0.940 30.427 29.460 0.045 0.000 1.397 154 W HN 0.834 nan 8.180 nan 0.000 0.479 155 N N 1.888 120.739 118.700 0.251 0.000 2.727 155 N HA -0.243 4.489 4.740 -0.014 0.000 0.249 155 N C 0.155 175.714 175.510 0.081 0.000 1.048 155 N CA 1.717 54.860 53.050 0.155 0.000 0.714 155 N CB -1.673 36.923 38.487 0.181 0.000 0.959 155 N HN 0.526 nan 8.380 nan 0.000 0.544 156 S N -2.973 112.751 115.700 0.040 0.000 3.635 156 S HA -0.138 4.324 4.470 -0.014 0.000 0.328 156 S C 1.320 175.938 174.600 0.029 0.000 1.135 156 S CA 1.736 59.945 58.200 0.014 0.000 0.942 156 S CB -1.573 61.630 63.200 0.006 0.000 0.930 156 S HN 1.653 nan 8.310 nan 0.000 0.512 157 G N -0.451 108.382 108.800 0.056 0.000 2.175 157 G HA2 -0.123 3.829 3.960 -0.014 0.000 0.244 157 G HA3 -0.123 3.829 3.960 -0.014 0.000 0.244 157 G C 0.827 175.766 174.900 0.065 0.000 0.982 157 G CA 0.851 45.986 45.100 0.058 0.000 0.641 157 G HN 1.722 nan 8.290 nan 0.000 0.527 158 A N -0.965 121.899 122.820 0.073 0.000 2.119 158 A HA 0.560 4.872 4.320 -0.014 0.000 0.217 158 A C 1.097 178.731 177.584 0.083 0.000 1.153 158 A CA 1.689 53.765 52.037 0.065 0.000 0.692 158 A CB 0.077 19.110 19.000 0.055 0.000 0.799 158 A HN 1.360 nan 8.150 nan 0.000 0.458 159 L N 0.360 121.660 121.223 0.128 0.000 2.316 159 L HA 0.520 4.851 4.340 -0.014 0.000 0.280 159 L C 0.702 177.634 176.870 0.103 0.000 1.006 159 L CA 0.759 55.674 54.840 0.125 0.000 0.836 159 L CB 1.642 43.821 42.059 0.200 0.000 1.221 159 L HN 0.231 nan 8.230 nan 0.000 0.418 160 T N -0.938 113.637 114.554 0.034 0.000 2.980 160 T HA 0.171 4.513 4.350 -0.014 0.000 0.252 160 T C 0.758 175.422 174.700 -0.060 0.000 0.962 160 T CA 0.469 62.574 62.100 0.008 0.000 0.932 160 T CB -0.101 68.774 68.868 0.011 0.000 1.188 160 T HN 0.498 nan 8.240 nan 0.000 0.500 161 S N 0.930 116.589 115.700 -0.067 0.000 2.531 161 S HA 0.454 4.916 4.470 -0.014 0.000 0.279 161 S C 1.603 176.101 174.600 -0.171 0.000 1.305 161 S CA 0.675 58.814 58.200 -0.102 0.000 1.058 161 S CB -0.329 62.831 63.200 -0.067 0.000 0.899 161 S HN 1.447 nan 8.310 nan 0.000 0.493 162 G N 2.900 111.566 108.800 -0.224 0.000 2.159 162 G HA2 -0.221 3.730 3.960 -0.014 0.000 0.256 162 G HA3 -0.221 3.730 3.960 -0.014 0.000 0.256 162 G C 0.086 174.716 174.900 -0.449 0.000 0.977 162 G CA 0.154 45.073 45.100 -0.301 0.000 0.652 162 G HN 1.024 nan 8.290 nan 0.000 0.531 163 V N 2.266 121.926 119.914 -0.423 0.000 2.530 163 V HA 0.511 4.623 4.120 -0.014 0.000 0.282 163 V C 0.173 175.966 176.094 -0.502 0.000 1.048 163 V CA -0.473 61.601 62.300 -0.377 0.000 0.997 163 V CB 1.357 33.089 31.823 -0.152 0.000 0.987 163 V HN 0.350 nan 8.190 nan 0.000 0.477 164 H N 2.231 121.210 119.070 -0.151 0.000 2.906 164 H HA 0.356 4.904 4.556 -0.014 0.000 0.324 164 H C -0.404 174.749 175.328 -0.292 0.000 0.973 164 H CA -0.442 55.432 56.048 -0.290 0.000 1.321 164 H CB 1.788 31.282 29.762 -0.447 0.000 1.535 164 H HN 0.542 nan 8.280 nan 0.000 0.518 165 T N 5.070 119.570 114.554 -0.089 0.000 2.753 165 T HA 0.252 4.594 4.350 -0.014 0.000 0.297 165 T C 0.437 175.088 174.700 -0.082 0.000 0.981 165 T CA -0.480 61.616 62.100 -0.006 0.000 0.956 165 T CB -0.080 68.834 68.868 0.076 0.000 0.936 165 T HN 0.163 nan 8.240 nan 0.000 0.463 166 F N 4.048 124.078 119.950 0.135 0.000 2.471 166 F HA 0.312 4.830 4.527 -0.014 0.000 0.353 166 F C -1.552 174.310 175.800 0.103 0.000 1.113 166 F CA -2.165 55.898 58.000 0.106 0.000 1.262 166 F CB -0.119 38.939 39.000 0.097 0.000 1.146 166 F HN 0.347 nan 8.300 nan 0.000 0.578 167 P HA 0.080 nan 4.420 nan 0.000 0.265 167 P C -0.824 176.608 177.300 0.220 0.000 1.187 167 P CA -0.157 63.059 63.100 0.193 0.000 0.766 167 P CB 0.386 32.185 31.700 0.164 0.000 0.820 168 A N 2.967 125.903 122.820 0.194 0.000 2.445 168 A HA 0.350 4.661 4.320 -0.014 0.000 0.242 168 A C -0.126 177.612 177.584 0.257 0.000 1.075 168 A CA 0.005 52.185 52.037 0.239 0.000 0.777 168 A CB 0.041 19.160 19.000 0.199 0.000 1.013 168 A HN 0.383 nan 8.150 nan 0.000 0.493 169 V N 2.695 122.762 119.914 0.256 0.000 2.555 169 V HA 0.324 4.436 4.120 -0.014 0.000 0.302 169 V C -0.282 175.901 176.094 0.149 0.000 1.038 169 V CA -0.653 61.762 62.300 0.192 0.000 0.887 169 V CB 1.566 33.444 31.823 0.093 0.000 0.991 169 V HN 0.831 nan 8.190 nan 0.000 0.434 170 L N 4.851 126.084 121.223 0.016 0.000 2.369 170 L HA 0.354 4.686 4.340 -0.014 0.000 0.279 170 L C 0.376 177.140 176.870 -0.178 0.000 1.108 170 L CA 0.690 55.338 54.840 -0.320 0.000 0.852 170 L CB 0.620 42.457 42.059 -0.370 0.000 1.169 170 L HN 0.715 nan 8.230 nan 0.000 0.452 171 Q N 2.048 121.735 119.800 -0.187 0.000 2.382 171 Q HA 0.171 4.503 4.340 -0.014 0.000 0.229 171 Q C 1.346 177.277 176.000 -0.116 0.000 1.006 171 Q CA 0.334 56.070 55.803 -0.112 0.000 0.916 171 Q CB 0.843 29.528 28.738 -0.088 0.000 1.235 171 Q HN 0.840 nan 8.270 nan 0.000 0.512 172 S N -0.492 115.160 115.700 -0.080 0.000 2.440 172 S HA -0.193 4.268 4.470 -0.014 0.000 0.238 172 S C 1.748 176.296 174.600 -0.086 0.000 1.010 172 S CA 1.359 59.514 58.200 -0.074 0.000 0.972 172 S CB -0.400 62.768 63.200 -0.053 0.000 0.774 172 S HN 0.677 nan 8.310 nan 0.000 0.501 173 S N 0.735 116.380 115.700 -0.092 0.000 2.555 173 S HA 0.324 4.785 4.470 -0.014 0.000 0.230 173 S C 1.738 176.250 174.600 -0.146 0.000 0.978 173 S CA 0.617 58.758 58.200 -0.099 0.000 0.934 173 S CB -0.969 62.184 63.200 -0.078 0.000 0.766 173 S HN 1.514 nan 8.310 nan 0.000 0.533 174 G N 0.460 109.150 108.800 -0.184 0.000 2.159 174 G HA2 -0.227 3.725 3.960 -0.014 0.000 0.256 174 G HA3 -0.227 3.725 3.960 -0.014 0.000 0.256 174 G C -0.110 174.598 174.900 -0.319 0.000 0.977 174 G CA 0.409 45.352 45.100 -0.261 0.000 0.652 174 G HN 0.557 nan 8.290 nan 0.000 0.531 175 L N -0.272 120.806 121.223 -0.242 0.000 2.334 175 L HA 0.666 4.997 4.340 -0.014 0.000 0.275 175 L C 0.564 177.251 176.870 -0.306 0.000 1.036 175 L CA -1.535 53.197 54.840 -0.181 0.000 0.807 175 L CB 0.947 42.954 42.059 -0.086 0.000 1.231 175 L HN 0.059 nan 8.230 nan 0.000 0.438 176 Y N 0.619 120.746 120.300 -0.288 0.000 2.300 176 Y HA 0.389 4.931 4.550 -0.015 0.000 0.328 176 Y C 0.627 176.235 175.900 -0.487 0.000 1.270 176 Y CA 0.253 58.063 58.100 -0.482 0.000 1.352 176 Y CB 1.598 39.549 38.460 -0.847 0.000 1.286 176 Y HN 0.484 nan 8.280 nan 0.000 0.536 177 S N 2.205 117.906 115.700 0.002 0.000 2.541 177 S HA 0.813 5.275 4.470 -0.014 0.000 0.271 177 S C -1.813 172.934 174.600 0.245 0.000 1.133 177 S CA -0.674 57.614 58.200 0.148 0.000 0.876 177 S CB 0.588 63.849 63.200 0.102 0.000 1.105 177 S HN 0.587 nan 8.310 nan 0.000 0.470 178 L N 0.754 122.161 121.223 0.307 0.000 2.479 178 L HA 0.927 5.259 4.340 -0.014 0.000 0.255 178 L C -0.737 176.282 176.870 0.248 0.000 1.026 178 L CA -0.544 54.459 54.840 0.273 0.000 0.842 178 L CB 1.475 43.718 42.059 0.306 0.000 1.444 178 L HN 0.428 nan 8.230 nan 0.000 0.409 179 S N 0.018 115.889 115.700 0.285 0.000 2.532 179 S HA 0.796 5.258 4.470 -0.014 0.000 0.301 179 S C -0.838 174.019 174.600 0.428 0.000 1.083 179 S CA -0.599 57.790 58.200 0.315 0.000 1.025 179 S CB 1.662 65.021 63.200 0.266 0.000 1.056 179 S HN 0.847 nan 8.310 nan 0.000 0.494 180 S N 1.792 117.716 115.700 0.373 0.000 2.473 180 S HA 0.767 5.229 4.470 -0.014 0.000 0.307 180 S C -0.570 174.323 174.600 0.489 0.000 1.094 180 S CA -0.616 57.833 58.200 0.415 0.000 1.070 180 S CB 0.417 63.857 63.200 0.400 0.000 1.019 180 S HN 0.708 nan 8.310 nan 0.000 0.480 181 V N 2.351 122.462 119.914 0.329 0.000 3.074 181 V HA 1.010 5.121 4.120 -0.014 0.000 0.314 181 V C -0.615 175.371 176.094 -0.180 0.000 1.117 181 V CA -0.727 61.655 62.300 0.137 0.000 1.014 181 V CB 1.476 33.423 31.823 0.206 0.000 1.057 181 V HN 0.765 nan 8.190 nan 0.000 0.438 182 V N 1.635 121.304 119.914 -0.409 0.000 2.969 182 V HA 0.807 4.919 4.120 -0.014 0.000 0.304 182 V C -0.269 175.581 176.094 -0.407 0.000 1.192 182 V CA 0.522 62.489 62.300 -0.555 0.000 0.962 182 V CB 2.675 33.878 31.823 -1.033 0.000 1.045 182 V HN 1.515 nan 8.190 nan 0.000 0.428 183 T N 3.286 117.655 114.554 -0.309 0.000 2.824 183 T HA 0.846 5.188 4.350 -0.014 0.000 0.280 183 T C -0.494 174.051 174.700 -0.258 0.000 0.995 183 T CA -0.255 61.705 62.100 -0.233 0.000 1.009 183 T CB 1.361 70.156 68.868 -0.123 0.000 0.955 183 T HN 1.622 nan 8.240 nan 0.000 0.452 184 V N -0.931 118.835 119.914 -0.247 0.000 3.078 184 V HA 0.799 4.910 4.120 -0.014 0.000 0.311 184 V C -3.213 172.822 176.094 -0.098 0.000 1.138 184 V CA -3.345 58.831 62.300 -0.208 0.000 1.007 184 V CB 1.520 33.108 31.823 -0.390 0.000 1.045 184 V HN 0.647 nan 8.190 nan 0.000 0.432 185 P HA 0.223 nan 4.420 nan 0.000 0.264 185 P C 0.763 178.072 177.300 0.015 0.000 1.193 185 P CA 0.355 63.454 63.100 -0.002 0.000 0.763 185 P CB 0.806 32.519 31.700 0.021 0.000 0.810 186 S N 1.337 117.041 115.700 0.006 0.000 2.442 186 S HA -0.133 4.329 4.470 -0.014 0.000 0.236 186 S C 1.748 176.369 174.600 0.035 0.000 1.007 186 S CA 1.560 59.770 58.200 0.018 0.000 0.965 186 S CB -0.620 62.585 63.200 0.008 0.000 0.773 186 S HN 0.657 nan 8.310 nan 0.000 0.504 187 S N 1.821 117.542 115.700 0.034 0.000 2.436 187 S HA -0.038 4.423 4.470 -0.014 0.000 0.228 187 S C 1.830 176.459 174.600 0.048 0.000 1.014 187 S CA 0.819 59.039 58.200 0.034 0.000 0.950 187 S CB -0.491 62.724 63.200 0.024 0.000 0.784 187 S HN 0.579 nan 8.310 nan 0.000 0.504 188 S N 1.770 117.515 115.700 0.075 0.000 2.522 188 S HA 0.215 4.677 4.470 -0.014 0.000 0.227 188 S C 1.626 176.305 174.600 0.132 0.000 0.986 188 S CA 0.073 58.333 58.200 0.100 0.000 0.929 188 S CB -0.833 62.463 63.200 0.160 0.000 0.769 188 S HN 0.515 nan 8.310 nan 0.000 0.529 189 L N 0.815 122.126 121.223 0.145 0.000 2.353 189 L HA 0.074 4.405 4.340 -0.014 0.000 0.220 189 L C 2.415 179.339 176.870 0.090 0.000 1.133 189 L CA 1.071 56.009 54.840 0.163 0.000 0.798 189 L CB -0.584 41.544 42.059 0.116 0.000 0.922 189 L HN 0.591 nan 8.230 nan 0.000 0.445 190 G N -1.635 107.196 108.800 0.051 0.000 3.044 190 G HA2 -0.020 3.931 3.960 -0.014 0.000 0.223 190 G HA3 -0.020 3.931 3.960 -0.014 0.000 0.223 190 G C 1.404 176.306 174.900 0.003 0.000 1.123 190 G CA 0.785 45.901 45.100 0.026 0.000 0.765 190 G HN 0.376 nan 8.290 nan 0.000 0.546 191 T N -2.597 111.952 114.554 -0.010 0.000 3.085 191 T HA 0.218 4.559 4.350 -0.014 0.000 0.241 191 T C 0.910 175.562 174.700 -0.080 0.000 0.988 191 T CA 0.094 62.175 62.100 -0.031 0.000 1.117 191 T CB 0.124 68.982 68.868 -0.017 0.000 0.978 191 T HN 0.098 nan 8.240 nan 0.000 0.454 192 Q N 3.303 123.020 119.800 -0.139 0.000 2.278 192 Q HA 0.483 4.815 4.340 -0.014 0.000 0.257 192 Q C -0.197 175.498 176.000 -0.509 0.000 0.928 192 Q CA -0.365 55.257 55.803 -0.301 0.000 0.932 192 Q CB 1.286 29.821 28.738 -0.338 0.000 1.221 192 Q HN 0.513 nan 8.270 nan 0.000 0.434 193 T N 2.039 116.363 114.554 -0.384 0.000 2.909 193 T HA 0.442 4.784 4.350 -0.014 0.000 0.289 193 T C -0.806 173.629 174.700 -0.440 0.000 1.005 193 T CA -0.271 61.646 62.100 -0.305 0.000 1.084 193 T CB 0.376 69.183 68.868 -0.101 0.000 0.975 193 T HN 0.454 nan 8.240 nan 0.000 0.509 194 Y N 2.411 122.786 120.300 0.125 0.000 2.334 194 Y HA 0.606 5.147 4.550 -0.014 0.000 0.336 194 Y C 0.102 176.170 175.900 0.280 0.000 0.960 194 Y CA -1.365 56.872 58.100 0.228 0.000 1.164 194 Y CB 1.189 39.775 38.460 0.209 0.000 1.155 194 Y HN 0.586 nan 8.280 nan 0.000 0.478 195 I N 4.010 124.815 120.570 0.392 0.000 2.436 195 I HA 0.377 4.538 4.170 -0.014 0.000 0.289 195 I C -0.501 175.563 176.117 -0.088 0.000 1.010 195 I CA -0.918 60.471 61.300 0.149 0.000 1.098 195 I CB 1.238 39.270 38.000 0.053 0.000 1.266 195 I HN 0.649 nan 8.210 nan 0.000 0.434 196 c N 2.973 121.284 118.600 -0.482 0.000 2.388 196 c HA 0.576 5.138 4.570 -0.014 0.000 0.362 196 c C -0.141 173.653 174.090 -0.493 0.000 1.266 196 c CA -0.805 54.923 56.329 -1.002 0.000 2.028 196 c CB -0.531 41.181 42.510 -1.329 0.000 2.440 196 c HN 0.813 nan 8.230 nan 0.000 0.547 197 N N 1.933 120.371 118.700 -0.438 0.000 2.476 197 N HA 0.549 5.280 4.740 -0.014 0.000 0.257 197 N C -1.134 174.236 175.510 -0.233 0.000 0.970 197 N CA -0.471 52.430 53.050 -0.249 0.000 0.938 197 N CB 1.721 40.109 38.487 -0.164 0.000 1.144 197 N HN 0.630 nan 8.380 nan 0.000 0.500 198 V N 2.405 122.201 119.914 -0.197 0.000 2.357 198 V HA 0.410 4.522 4.120 -0.014 0.000 0.284 198 V C -0.583 175.432 176.094 -0.131 0.000 1.018 198 V CA -0.793 61.400 62.300 -0.178 0.000 0.841 198 V CB 0.975 32.684 31.823 -0.190 0.000 0.991 198 V HN 0.651 nan 8.190 nan 0.000 0.437 199 N N 2.379 121.010 118.700 -0.114 0.000 2.354 199 N HA 0.422 5.153 4.740 -0.014 0.000 0.287 199 N C -0.988 174.493 175.510 -0.048 0.000 1.016 199 N CA -0.566 52.439 53.050 -0.075 0.000 0.871 199 N CB 1.550 39.995 38.487 -0.070 0.000 1.299 199 N HN 0.795 nan 8.380 nan 0.000 0.482 200 H N 0.812 119.795 119.070 -0.146 0.000 2.791 200 H HA 0.256 4.805 4.556 -0.012 0.000 0.272 200 H C 0.764 176.039 175.328 -0.087 0.000 1.188 200 H CA -0.491 55.465 56.048 -0.154 0.000 1.436 200 H CB 0.758 30.413 29.762 -0.177 0.000 1.467 200 H HN 0.322 nan 8.280 nan 0.000 0.500 201 K N 4.300 124.545 120.400 -0.258 0.000 2.103 201 K HA -0.004 4.307 4.320 -0.014 0.000 0.207 201 K C -1.114 175.318 176.600 -0.280 0.000 1.048 201 K CA 1.388 57.547 56.287 -0.214 0.000 0.930 201 K CB -0.757 31.656 32.500 -0.144 0.000 0.716 201 K HN 0.483 nan 8.250 nan 0.000 0.444 202 P HA -0.100 nan 4.420 nan 0.000 0.219 202 P C 0.560 177.744 177.300 -0.193 0.000 1.146 202 P CA 1.529 64.428 63.100 -0.335 0.000 0.808 202 P CB -0.009 31.462 31.700 -0.383 0.000 0.779 203 S N -2.695 112.893 115.700 -0.186 0.000 2.540 203 S HA 0.115 4.576 4.470 -0.014 0.000 0.218 203 S C 0.533 175.142 174.600 0.015 0.000 0.977 203 S CA -0.244 57.985 58.200 0.048 0.000 0.918 203 S CB -1.224 62.135 63.200 0.266 0.000 0.806 203 S HN 0.073 nan 8.310 nan 0.000 0.496 204 N N 1.782 120.456 118.700 -0.043 0.000 2.721 204 N HA -0.152 4.580 4.740 -0.014 0.000 0.249 204 N C -0.447 175.057 175.510 -0.010 0.000 1.072 204 N CA 1.042 54.074 53.050 -0.031 0.000 0.710 204 N CB -1.845 36.630 38.487 -0.020 0.000 0.993 204 N HN 0.789 nan 8.380 nan 0.000 0.547 205 T N -2.370 112.188 114.554 0.007 0.000 2.859 205 T HA 0.603 4.945 4.350 -0.014 0.000 0.281 205 T C -0.262 174.430 174.700 -0.013 0.000 1.005 205 T CA -0.821 61.284 62.100 0.010 0.000 1.025 205 T CB 2.507 71.397 68.868 0.036 0.000 0.977 205 T HN 0.062 nan 8.240 nan 0.000 0.458 206 K N 2.001 122.384 120.400 -0.029 0.000 2.471 206 K HA 0.653 4.964 4.320 -0.014 0.000 0.252 206 K C -1.528 175.038 176.600 -0.057 0.000 0.938 206 K CA -0.932 55.326 56.287 -0.048 0.000 0.796 206 K CB 2.668 35.141 32.500 -0.045 0.000 1.161 206 K HN 0.460 nan 8.250 nan 0.000 0.425 207 V N 2.662 122.528 119.914 -0.080 0.000 2.638 207 V HA 0.279 4.391 4.120 -0.014 0.000 0.306 207 V C -1.045 174.984 176.094 -0.108 0.000 1.052 207 V CA -0.928 61.318 62.300 -0.089 0.000 0.885 207 V CB 2.067 33.826 31.823 -0.106 0.000 0.999 207 V HN 0.720 nan 8.190 nan 0.000 0.424 208 D N 3.854 124.200 120.400 -0.090 0.000 2.408 208 D HA 0.428 5.060 4.640 -0.014 0.000 0.243 208 D C -0.538 175.715 176.300 -0.078 0.000 1.075 208 D CA -0.599 53.343 54.000 -0.096 0.000 0.832 208 D CB 2.600 43.358 40.800 -0.069 0.000 1.162 208 D HN 0.356 nan 8.370 nan 0.000 0.515 209 K N 1.930 122.273 120.400 -0.096 0.000 2.394 209 K HA 0.200 4.512 4.320 -0.014 0.000 0.260 209 K C -0.601 176.000 176.600 0.001 0.000 0.967 209 K CA -0.745 55.514 56.287 -0.047 0.000 0.855 209 K CB 1.222 33.689 32.500 -0.055 0.000 1.101 209 K HN 0.104 nan 8.250 nan 0.000 0.433 210 K N 3.483 123.907 120.400 0.040 0.000 2.339 210 K HA 0.228 4.539 4.320 -0.014 0.000 0.286 210 K C -1.006 175.674 176.600 0.133 0.000 1.050 210 K CA -0.479 55.863 56.287 0.091 0.000 0.956 210 K CB 0.628 33.168 32.500 0.065 0.000 0.990 210 K HN 0.382 nan 8.250 nan 0.000 0.475 211 V N 5.356 125.399 119.914 0.215 0.000 2.328 211 V HA 0.234 4.345 4.120 -0.014 0.000 0.278 211 V C -0.529 175.690 176.094 0.208 0.000 1.021 211 V CA -0.631 61.805 62.300 0.227 0.000 0.838 211 V CB 1.076 33.091 31.823 0.321 0.000 0.999 211 V HN 0.843 nan 8.190 nan 0.000 0.447 212 E N 5.485 125.774 120.200 0.148 0.000 2.263 212 E HA 0.520 4.861 4.350 -0.014 0.000 0.264 212 E C -2.700 173.960 176.600 0.101 0.000 0.923 212 E CA -2.244 54.229 56.400 0.123 0.000 0.802 212 E CB 1.571 31.325 29.700 0.090 0.000 1.228 212 E HN 0.413 nan 8.360 nan 0.000 0.417 213 P HA 0.027 nan 4.420 nan 0.000 0.265 213 P C -0.311 177.023 177.300 0.056 0.000 1.193 213 P CA 0.248 63.387 63.100 0.065 0.000 0.765 213 P CB 0.205 31.939 31.700 0.056 0.000 0.823 214 K N 0.000 120.429 120.400 0.049 0.000 2.780 214 K HA 0.000 4.312 4.320 -0.014 0.000 0.191 214 K CA 0.000 56.313 56.287 0.043 0.000 0.838 214 K CB 0.000 32.523 32.500 0.039 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543