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 3kzi_1_V DATA FIRST_RESID 27 DATA SEQUENCE AELTPEVLTV PLNSEGKTIT LTEKQYLEGK RLFQYACASC HVGGITKTNP DATA SEQUENCE SLDLRTETLA LATPPRDNIE GLVDYMKNPT TYDGEQEIAE VHPSLRSADI DATA SEQUENCE FPKMRNLTEK DLVAIAGHIL VEPKILGDKW GGGKVYY 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.570 177.584 -0.023 0.000 1.274 27 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 27 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 28 E N 0.427 120.607 120.200 -0.033 0.000 2.413 28 E HA 0.584 4.934 4.350 0.000 0.000 0.277 28 E C -1.138 175.424 176.600 -0.064 0.000 0.958 28 E CA -1.200 55.176 56.400 -0.039 0.000 0.779 28 E CB 1.499 31.181 29.700 -0.030 0.000 1.278 28 E HN 0.537 nan 8.360 nan 0.000 0.456 29 L N 2.610 123.785 121.223 -0.079 0.000 2.448 29 L HA 0.173 4.513 4.340 0.000 0.000 0.278 29 L C -0.084 176.716 176.870 -0.116 0.000 1.201 29 L CA 0.377 55.136 54.840 -0.135 0.000 1.036 29 L CB -0.307 41.638 42.059 -0.191 0.000 1.325 29 L HN 0.703 nan 8.230 nan 0.000 0.441 30 T N 1.966 116.459 114.554 -0.101 0.000 2.788 30 T HA 0.386 4.736 4.350 0.000 0.000 0.280 30 T C -1.518 173.126 174.700 -0.092 0.000 0.984 30 T CA -1.166 60.887 62.100 -0.079 0.000 0.972 30 T CB 0.692 69.523 68.868 -0.063 0.000 1.039 30 T HN 0.438 nan 8.240 nan 0.000 0.530 31 P HA -0.181 nan 4.420 nan 0.000 0.218 31 P C 1.349 178.604 177.300 -0.075 0.000 1.148 31 P CA 1.565 64.625 63.100 -0.067 0.000 0.822 31 P CB 0.105 31.778 31.700 -0.045 0.000 0.784 32 E N 0.808 120.966 120.200 -0.070 0.000 2.049 32 E HA -0.171 4.179 4.350 0.000 0.000 0.198 32 E C 1.840 178.386 176.600 -0.090 0.000 1.007 32 E CA 1.963 58.322 56.400 -0.069 0.000 0.809 32 E CB -1.173 28.491 29.700 -0.060 0.000 0.749 32 E HN -0.024 nan 8.360 nan 0.000 0.450 33 V N 0.982 120.828 119.914 -0.114 0.000 2.720 33 V HA -0.203 3.917 4.120 0.000 0.000 0.256 33 V C 2.216 178.205 176.094 -0.176 0.000 1.082 33 V CA 1.536 63.747 62.300 -0.148 0.000 1.101 33 V CB -0.539 31.177 31.823 -0.178 0.000 0.693 33 V HN 0.351 nan 8.190 nan 0.000 0.479 34 L N -1.012 120.116 121.223 -0.157 0.000 2.477 34 L HA 0.090 4.431 4.340 0.000 0.000 0.220 34 L C 0.955 177.769 176.870 -0.093 0.000 1.106 34 L CA 0.342 55.095 54.840 -0.146 0.000 0.851 34 L CB -0.467 41.516 42.059 -0.127 0.000 0.994 34 L HN 0.193 nan 8.230 nan 0.000 0.462 35 T N 2.958 117.464 114.554 -0.080 0.000 2.738 35 T HA 0.354 4.704 4.350 0.000 0.000 0.294 35 T C -0.039 174.624 174.700 -0.062 0.000 0.914 35 T CA -0.149 61.916 62.100 -0.058 0.000 1.052 35 T CB 0.728 69.566 68.868 -0.049 0.000 0.897 35 T HN 0.077 nan 8.240 nan 0.000 0.522 36 V N 1.774 121.656 119.914 -0.054 0.000 2.823 36 V HA 0.735 4.856 4.120 0.000 0.000 0.312 36 V C -2.746 173.327 176.094 -0.035 0.000 1.072 36 V CA -3.346 58.923 62.300 -0.052 0.000 0.937 36 V CB 1.847 33.634 31.823 -0.061 0.000 1.013 36 V HN 0.456 nan 8.190 nan 0.000 0.430 37 P HA 0.001 nan 4.420 nan 0.000 0.260 37 P C 0.358 177.650 177.300 -0.014 0.000 1.185 37 P CA 0.194 63.281 63.100 -0.021 0.000 0.763 37 P CB 1.300 32.988 31.700 -0.020 0.000 0.776 38 L N 4.347 125.565 121.223 -0.010 0.000 2.068 38 L HA 0.001 4.341 4.340 0.000 0.000 0.204 38 L C 0.768 177.638 176.870 0.000 0.000 1.076 38 L CA 1.892 56.730 54.840 -0.003 0.000 0.753 38 L CB -0.524 41.534 42.059 -0.003 0.000 0.910 38 L HN 0.489 nan 8.230 nan 0.000 0.439 39 N N -3.935 114.764 118.700 -0.002 0.000 3.102 39 N HA 0.234 4.974 4.740 0.000 0.000 0.299 39 N C 0.301 175.809 175.510 -0.002 0.000 1.482 39 N CA -0.090 52.960 53.050 0.000 0.000 0.785 39 N CB 0.685 39.172 38.487 0.001 0.000 1.680 39 N HN -0.206 nan 8.380 nan 0.000 0.594 40 S N -1.335 114.364 115.700 -0.002 0.000 2.402 40 S HA -0.047 4.423 4.470 0.000 0.000 0.229 40 S C 1.318 175.916 174.600 -0.005 0.000 1.021 40 S CA 1.486 59.684 58.200 -0.004 0.000 0.974 40 S CB -0.759 62.439 63.200 -0.004 0.000 0.800 40 S HN 0.769 nan 8.310 nan 0.000 0.484 41 E N 0.672 120.869 120.200 -0.004 0.000 2.330 41 E HA 0.432 4.782 4.350 0.000 0.000 0.210 41 E C 1.236 177.833 176.600 -0.006 0.000 1.256 41 E CA 0.535 56.933 56.400 -0.005 0.000 1.346 41 E CB -1.786 27.912 29.700 -0.004 0.000 1.308 41 E HN 0.573 nan 8.360 nan 0.000 0.441 42 G N 0.524 109.320 108.800 -0.007 0.000 2.412 42 G HA2 -0.418 3.542 3.960 0.000 0.000 0.252 42 G HA3 -0.418 3.542 3.960 0.000 0.000 0.252 42 G C 0.879 175.773 174.900 -0.009 0.000 1.038 42 G CA 0.730 45.825 45.100 -0.009 0.000 0.628 42 G HN 0.815 nan 8.290 nan 0.000 0.531 43 K N 2.143 122.538 120.400 -0.008 0.000 2.524 43 K HA 0.350 4.670 4.320 0.000 0.000 0.279 43 K C 0.953 177.547 176.600 -0.009 0.000 0.993 43 K CA 0.987 57.269 56.287 -0.008 0.000 1.030 43 K CB 0.089 32.585 32.500 -0.005 0.000 0.891 43 K HN 0.529 nan 8.250 nan 0.000 0.488 44 T N 1.488 116.035 114.554 -0.011 0.000 2.940 44 T HA 0.613 4.963 4.350 0.000 0.000 0.288 44 T C -0.191 174.502 174.700 -0.012 0.000 1.045 44 T CA -1.036 61.055 62.100 -0.014 0.000 1.018 44 T CB 1.164 70.021 68.868 -0.020 0.000 1.151 44 T HN 0.629 nan 8.240 nan 0.000 0.529 45 I N -0.138 120.424 120.570 -0.014 0.000 2.828 45 I HA 0.594 4.764 4.170 0.000 0.000 0.302 45 I C -1.350 174.757 176.117 -0.017 0.000 1.101 45 I CA -0.716 60.577 61.300 -0.011 0.000 1.031 45 I CB 2.477 40.474 38.000 -0.005 0.000 1.231 45 I HN 0.772 nan 8.210 nan 0.000 0.427 46 T N 6.914 121.459 114.554 -0.015 0.000 2.815 46 T HA 0.494 4.844 4.350 0.000 0.000 0.289 46 T C -0.126 174.566 174.700 -0.013 0.000 1.000 46 T CA -0.361 61.726 62.100 -0.021 0.000 0.958 46 T CB 0.895 69.749 68.868 -0.023 0.000 0.944 46 T HN 0.326 nan 8.240 nan 0.000 0.442 47 L N 2.755 123.969 121.223 -0.014 0.000 2.475 47 L HA 0.593 4.933 4.340 0.000 0.000 0.253 47 L C 1.215 178.087 176.870 0.003 0.000 1.198 47 L CA -0.721 54.123 54.840 0.006 0.000 0.814 47 L CB 0.400 42.473 42.059 0.024 0.000 1.134 47 L HN 0.629 nan 8.230 nan 0.000 0.478 48 T N -4.020 110.550 114.554 0.027 0.000 2.908 48 T HA 0.207 4.557 4.350 0.000 0.000 0.290 48 T C 0.559 175.295 174.700 0.060 0.000 1.034 48 T CA -0.799 61.316 62.100 0.025 0.000 1.010 48 T CB 1.706 70.587 68.868 0.022 0.000 1.068 48 T HN 0.715 nan 8.240 nan 0.000 0.481 49 E N 0.422 120.652 120.200 0.051 0.000 2.284 49 E HA -0.222 4.128 4.350 0.000 0.000 0.200 49 E C 1.546 178.221 176.600 0.126 0.000 1.008 49 E CA 1.098 57.558 56.400 0.100 0.000 0.829 49 E CB 0.076 29.813 29.700 0.061 0.000 0.744 49 E HN 0.435 nan 8.360 nan 0.000 0.491 50 K N 0.113 120.559 120.400 0.077 0.000 2.044 50 K HA -0.079 4.241 4.320 0.000 0.000 0.204 50 K C 2.168 178.801 176.600 0.055 0.000 1.049 50 K CA 1.036 57.355 56.287 0.053 0.000 0.945 50 K CB -0.182 32.337 32.500 0.031 0.000 0.724 50 K HN 0.293 nan 8.250 nan 0.000 0.440 51 Q N -0.474 119.368 119.800 0.070 0.000 2.050 51 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 51 Q C 2.022 178.080 176.000 0.096 0.000 0.980 51 Q CA 1.576 57.420 55.803 0.068 0.000 0.840 51 Q CB -0.399 28.381 28.738 0.070 0.000 0.898 51 Q HN 0.250 nan 8.270 nan 0.000 0.424 52 Y N 1.816 122.121 120.300 0.008 0.000 1.979 52 Y HA -0.326 4.225 4.550 0.000 0.000 0.262 52 Y C 1.967 177.878 175.900 0.018 0.000 1.142 52 Y CA 1.802 59.913 58.100 0.020 0.000 1.096 52 Y CB -0.751 37.712 38.460 0.006 0.000 0.958 52 Y HN 0.019 nan 8.280 nan 0.000 0.484 53 L N -0.058 121.069 121.223 -0.159 0.000 2.051 53 L HA -0.292 4.048 4.340 0.000 0.000 0.214 53 L C 2.522 179.278 176.870 -0.189 0.000 1.076 53 L CA 1.994 56.690 54.840 -0.240 0.000 0.758 53 L CB -0.787 41.235 42.059 -0.061 0.000 0.890 53 L HN 0.290 nan 8.230 nan 0.000 0.433 54 E N 0.487 120.631 120.200 -0.093 0.000 2.077 54 E HA -0.153 4.197 4.350 0.000 0.000 0.193 54 E C 2.072 178.623 176.600 -0.082 0.000 0.989 54 E CA 1.504 57.864 56.400 -0.066 0.000 0.800 54 E CB -0.439 29.247 29.700 -0.023 0.000 0.746 54 E HN 0.369 nan 8.360 nan 0.000 0.452 55 G N 0.666 109.411 108.800 -0.090 0.000 2.433 55 G HA2 -0.346 3.614 3.960 0.000 0.000 0.216 55 G HA3 -0.346 3.614 3.960 0.000 0.000 0.216 55 G C 1.610 176.364 174.900 -0.245 0.000 1.186 55 G CA 0.992 46.044 45.100 -0.079 0.000 0.779 55 G HN 0.346 nan 8.290 nan 0.000 0.543 56 K N 0.193 120.292 120.400 -0.503 0.000 2.127 56 K HA -0.185 4.135 4.320 0.000 0.000 0.208 56 K C 2.508 178.949 176.600 -0.264 0.000 1.047 56 K CA 1.658 57.531 56.287 -0.690 0.000 0.927 56 K CB -0.162 31.974 32.500 -0.607 0.000 0.716 56 K HN 0.293 nan 8.250 nan 0.000 0.450 57 R N 0.312 120.717 120.500 -0.160 0.000 2.073 57 R HA -0.053 4.287 4.340 0.000 0.000 0.229 57 R C 2.274 178.585 176.300 0.019 0.000 1.120 57 R CA 1.194 57.261 56.100 -0.056 0.000 0.967 57 R CB -0.142 30.123 30.300 -0.059 0.000 0.862 57 R HN 0.213 nan 8.270 nan 0.000 0.436 58 L N -0.172 121.064 121.223 0.023 0.000 2.093 58 L HA -0.140 4.200 4.340 0.000 0.000 0.208 58 L C 2.279 179.240 176.870 0.151 0.000 1.085 58 L CA 0.920 55.829 54.840 0.115 0.000 0.755 58 L CB -0.432 41.684 42.059 0.094 0.000 0.904 58 L HN 0.193 nan 8.230 nan 0.000 0.435 59 F N 0.754 120.675 119.950 -0.050 0.000 2.216 59 F HA -0.239 4.288 4.527 0.000 0.000 0.300 59 F C 2.529 178.345 175.800 0.027 0.000 1.085 59 F CA 1.563 59.553 58.000 -0.017 0.000 1.326 59 F CB -0.096 38.825 39.000 -0.133 0.000 1.027 59 F HN 0.075 nan 8.300 nan 0.000 0.497 60 Q N -1.523 118.311 119.800 0.057 0.000 2.096 60 Q HA -0.212 4.128 4.340 0.000 0.000 0.197 60 Q C 2.044 178.038 176.000 -0.011 0.000 0.964 60 Q CA 1.558 57.369 55.803 0.013 0.000 0.838 60 Q CB -0.569 28.209 28.738 0.067 0.000 0.906 60 Q HN 0.598 nan 8.270 nan 0.000 0.444 61 Y N 0.184 120.445 120.300 -0.065 0.000 2.207 61 Y HA -0.190 4.360 4.550 0.000 0.000 0.287 61 Y C 1.418 177.278 175.900 -0.066 0.000 1.156 61 Y CA 1.616 59.685 58.100 -0.051 0.000 1.182 61 Y CB 0.032 38.474 38.460 -0.029 0.000 0.979 61 Y HN 0.038 nan 8.280 nan 0.000 0.521 62 A N -3.034 119.633 122.820 -0.256 0.000 2.603 62 A HA 0.335 4.655 4.320 0.000 0.000 0.277 62 A C 1.044 178.456 177.584 -0.287 0.000 1.158 62 A CA 0.295 52.127 52.037 -0.343 0.000 0.962 62 A CB -0.683 18.189 19.000 -0.214 0.000 1.189 62 A HN 0.466 nan 8.150 nan 0.000 0.552 63 C N -2.599 116.457 119.300 -0.405 0.000 2.794 63 C HA 0.477 4.937 4.460 0.000 0.000 0.443 63 C C 2.708 177.431 174.990 -0.446 0.000 1.484 63 C CA 0.476 59.181 59.018 -0.521 0.000 2.501 63 C CB -0.357 26.669 27.740 -1.190 0.000 2.715 63 C HN 0.590 nan 8.230 nan 0.000 0.570 64 A N 1.901 124.415 122.820 -0.509 0.000 1.969 64 A HA -0.349 3.971 4.320 0.000 0.000 0.223 64 A C 2.278 179.790 177.584 -0.120 0.000 1.218 64 A CA 3.044 54.975 52.037 -0.176 0.000 0.667 64 A CB -1.389 17.581 19.000 -0.050 0.000 0.826 64 A HN 0.774 nan 8.150 nan 0.000 0.472 65 S N -2.061 113.549 115.700 -0.150 0.000 2.399 65 S HA -0.309 4.161 4.470 0.000 0.000 0.235 65 S C 1.853 176.373 174.600 -0.133 0.000 1.063 65 S CA 2.330 60.455 58.200 -0.125 0.000 1.070 65 S CB -0.851 62.264 63.200 -0.142 0.000 0.904 65 S HN 1.061 nan 8.310 nan 0.000 0.456 66 C N -0.634 118.552 119.300 -0.189 0.000 3.449 66 C HA 0.478 4.938 4.460 0.000 0.000 0.404 66 C C 1.397 176.180 174.990 -0.345 0.000 1.383 66 C CA -0.182 58.674 59.018 -0.270 0.000 1.936 66 C CB -0.664 26.860 27.740 -0.360 0.000 2.738 66 C HN 0.714 nan 8.230 nan 0.000 0.663 67 H N 0.254 119.268 119.070 -0.093 0.000 2.487 67 H HA 0.215 4.771 4.556 0.000 0.000 0.290 67 H C 0.662 176.043 175.328 0.089 0.000 1.081 67 H CA 0.288 56.334 56.048 -0.004 0.000 1.116 67 H CB 0.136 29.947 29.762 0.083 0.000 1.560 67 H HN 0.245 nan 8.280 nan 0.000 0.548 68 V N 1.243 121.232 119.914 0.124 0.000 2.625 68 V HA 0.045 4.165 4.120 0.000 0.000 0.305 68 V C 1.218 177.392 176.094 0.134 0.000 1.055 68 V CA 1.606 64.011 62.300 0.175 0.000 1.209 68 V CB -0.254 31.628 31.823 0.097 0.000 0.877 68 V HN 0.838 nan 8.190 nan 0.000 0.489 69 G N 4.295 113.200 108.800 0.176 0.000 2.225 69 G HA2 -0.028 3.932 3.960 0.000 0.000 0.267 69 G HA3 -0.028 3.932 3.960 0.000 0.000 0.267 69 G C 1.418 175.981 174.900 -0.562 0.000 1.024 69 G CA 0.803 45.910 45.100 0.012 0.000 0.784 69 G HN 2.634 nan 8.290 nan 0.000 0.507 70 G N -1.320 106.846 108.800 -1.056 0.000 2.184 70 G HA2 -0.215 3.745 3.960 0.000 0.000 0.264 70 G HA3 -0.215 3.745 3.960 0.000 0.000 0.264 70 G C 0.812 175.387 174.900 -0.542 0.000 0.975 70 G CA 1.194 45.406 45.100 -1.480 0.000 0.642 70 G HN 2.121 nan 8.290 nan 0.000 0.536 71 I N -2.944 117.486 120.570 -0.234 0.000 3.842 71 I HA 0.879 5.049 4.170 0.000 0.000 0.273 71 I C 0.127 176.253 176.117 0.016 0.000 1.348 71 I CA -0.572 60.671 61.300 -0.094 0.000 0.948 71 I CB 1.602 39.559 38.000 -0.071 0.000 1.534 71 I HN -0.050 nan 8.210 nan 0.000 0.656 72 T N 0.787 115.312 114.554 -0.048 0.000 3.176 72 T HA 0.284 4.634 4.350 0.000 0.000 0.337 72 T C 0.334 174.944 174.700 -0.149 0.000 0.957 72 T CA -0.617 61.388 62.100 -0.159 0.000 1.092 72 T CB 1.134 69.966 68.868 -0.059 0.000 1.018 72 T HN 0.550 nan 8.240 nan 0.000 0.473 73 K N 1.167 121.466 120.400 -0.168 0.000 2.074 73 K HA -0.120 4.200 4.320 0.000 0.000 0.209 73 K C 1.989 178.528 176.600 -0.101 0.000 1.048 73 K CA 1.738 57.957 56.287 -0.113 0.000 0.926 73 K CB -0.171 32.267 32.500 -0.104 0.000 0.713 73 K HN 0.635 nan 8.250 nan 0.000 0.444 74 T N -1.134 113.344 114.554 -0.126 0.000 3.366 74 T HA 0.089 4.439 4.350 0.000 0.000 0.249 74 T C 0.109 174.773 174.700 -0.060 0.000 1.028 74 T CA -0.312 61.737 62.100 -0.085 0.000 0.938 74 T CB -0.205 68.610 68.868 -0.087 0.000 1.046 74 T HN 0.061 nan 8.240 nan 0.000 0.587 75 N N 0.686 119.350 118.700 -0.060 0.000 4.071 75 N HA 0.078 4.818 4.740 0.000 0.000 0.118 75 N C -3.100 172.384 175.510 -0.043 0.000 1.203 75 N CA -0.630 52.398 53.050 -0.037 0.000 1.834 75 N CB 0.413 38.892 38.487 -0.013 0.000 1.645 75 N HN -0.003 nan 8.380 nan 0.000 0.757 76 P HA 0.019 nan 4.420 nan 0.000 0.229 76 P C 0.934 178.201 177.300 -0.053 0.000 1.150 76 P CA 0.906 63.975 63.100 -0.052 0.000 0.765 76 P CB 0.375 32.045 31.700 -0.050 0.000 0.783 77 S N -1.177 114.490 115.700 -0.055 0.000 2.461 77 S HA 0.061 4.531 4.470 0.000 0.000 0.228 77 S C 0.725 175.257 174.600 -0.113 0.000 1.005 77 S CA 0.577 58.732 58.200 -0.074 0.000 0.942 77 S CB -0.302 62.856 63.200 -0.070 0.000 0.776 77 S HN 0.125 nan 8.310 nan 0.000 0.514 78 L N 2.769 123.934 121.223 -0.096 0.000 2.319 78 L HA 0.450 4.790 4.340 0.000 0.000 0.281 78 L C -0.694 176.151 176.870 -0.043 0.000 1.005 78 L CA -0.792 53.975 54.840 -0.123 0.000 0.828 78 L CB 1.580 43.572 42.059 -0.113 0.000 1.227 78 L HN 0.095 nan 8.230 nan 0.000 0.415 79 D N 2.416 122.781 120.400 -0.059 0.000 2.569 79 D HA 0.396 5.036 4.640 0.000 0.000 0.266 79 D C 0.383 176.661 176.300 -0.036 0.000 1.164 79 D CA -0.701 53.270 54.000 -0.048 0.000 1.071 79 D CB 1.097 41.840 40.800 -0.094 0.000 1.183 79 D HN 0.295 nan 8.370 nan 0.000 0.613 80 L N -1.066 120.109 121.223 -0.080 0.000 2.653 80 L HA 0.259 4.599 4.340 0.000 0.000 0.231 80 L C 0.718 177.702 176.870 0.190 0.000 1.153 80 L CA -0.441 54.419 54.840 0.033 0.000 0.933 80 L CB -0.377 41.732 42.059 0.084 0.000 1.175 80 L HN 0.097 nan 8.230 nan 0.000 0.473 81 R N 0.227 120.783 120.500 0.094 0.000 2.583 81 R HA -0.030 4.310 4.340 0.000 0.000 0.274 81 R C 1.341 177.726 176.300 0.142 0.000 0.998 81 R CA 0.113 56.316 56.100 0.173 0.000 1.081 81 R CB 0.561 30.907 30.300 0.077 0.000 0.940 81 R HN 0.071 nan 8.270 nan 0.000 0.413 82 T N 2.633 117.262 114.554 0.126 0.000 2.699 82 T HA -0.189 4.161 4.350 0.000 0.000 0.268 82 T C 1.218 175.952 174.700 0.058 0.000 1.036 82 T CA 1.763 63.901 62.100 0.064 0.000 1.147 82 T CB -0.059 68.820 68.868 0.017 0.000 0.862 82 T HN 0.591 nan 8.240 nan 0.000 0.446 83 E N 0.972 121.206 120.200 0.057 0.000 2.077 83 E HA -0.082 4.268 4.350 0.000 0.000 0.193 83 E C 2.483 179.137 176.600 0.089 0.000 0.989 83 E CA 1.383 57.817 56.400 0.057 0.000 0.800 83 E CB -0.904 28.824 29.700 0.047 0.000 0.746 83 E HN 0.385 nan 8.360 nan 0.000 0.452 84 T N 1.061 115.676 114.554 0.101 0.000 2.720 84 T HA -0.115 4.235 4.350 0.000 0.000 0.268 84 T C 1.794 176.637 174.700 0.239 0.000 1.037 84 T CA 1.018 63.212 62.100 0.156 0.000 1.144 84 T CB -0.289 68.626 68.868 0.078 0.000 0.864 84 T HN 0.073 nan 8.240 nan 0.000 0.444 85 L N 0.504 121.815 121.223 0.146 0.000 2.275 85 L HA 0.007 4.347 4.340 0.000 0.000 0.215 85 L C 2.855 179.764 176.870 0.064 0.000 1.119 85 L CA 0.670 55.577 54.840 0.112 0.000 0.790 85 L CB -0.520 41.573 42.059 0.056 0.000 0.919 85 L HN 0.246 nan 8.230 nan 0.000 0.443 86 A N -0.183 122.673 122.820 0.060 0.000 1.897 86 A HA -0.085 4.235 4.320 0.000 0.000 0.215 86 A C 1.885 179.469 177.584 0.000 0.000 1.181 86 A CA 1.132 53.184 52.037 0.025 0.000 0.620 86 A CB -0.363 18.653 19.000 0.027 0.000 0.821 86 A HN 0.296 nan 8.150 nan 0.000 0.443 87 L N -0.039 121.203 121.223 0.031 0.000 2.599 87 L HA 0.274 4.614 4.340 0.000 0.000 0.230 87 L C 1.453 178.147 176.870 -0.293 0.000 1.141 87 L CA 0.506 55.330 54.840 -0.027 0.000 0.877 87 L CB -0.997 41.117 42.059 0.093 0.000 1.009 87 L HN 0.356 nan 8.230 nan 0.000 0.447 88 A N -0.748 121.871 122.820 -0.336 0.000 2.325 88 A HA 0.527 4.847 4.320 0.000 0.000 0.260 88 A C 0.217 177.547 177.584 -0.423 0.000 1.133 88 A CA 0.111 51.722 52.037 -0.711 0.000 0.801 88 A CB 0.037 18.926 19.000 -0.185 0.000 1.092 88 A HN 0.258 nan 8.150 nan 0.000 0.504 89 T N 2.247 116.597 114.554 -0.340 0.000 3.186 89 T HA 0.500 4.850 4.350 0.000 0.000 0.320 89 T C -2.817 171.837 174.700 -0.076 0.000 0.955 89 T CA -0.645 61.352 62.100 -0.172 0.000 1.030 89 T CB 1.509 70.276 68.868 -0.169 0.000 1.013 89 T HN 0.614 nan 8.240 nan 0.000 0.454 90 P HA 0.313 nan 4.420 nan 0.000 0.274 90 P C -2.872 174.407 177.300 -0.035 0.000 1.260 90 P CA -1.685 61.393 63.100 -0.036 0.000 0.793 90 P CB -0.532 31.161 31.700 -0.012 0.000 1.048 91 P HA 0.174 nan 4.420 nan 0.000 0.263 91 P C 0.143 177.446 177.300 0.005 0.000 1.195 91 P CA 0.434 63.520 63.100 -0.023 0.000 0.762 91 P CB 0.094 31.784 31.700 -0.017 0.000 0.799 92 R N 1.887 122.394 120.500 0.011 0.000 2.652 92 R HA 0.107 4.447 4.340 0.000 0.000 0.372 92 R C 0.033 176.339 176.300 0.009 0.000 1.104 92 R CA 0.071 56.185 56.100 0.024 0.000 1.072 92 R CB -0.246 30.070 30.300 0.027 0.000 1.367 92 R HN 0.428 nan 8.270 nan 0.000 0.577 93 D N -0.207 120.197 120.400 0.008 0.000 2.894 93 D HA 0.069 4.709 4.640 0.000 0.000 0.248 93 D C -0.812 175.486 176.300 -0.004 0.000 1.291 93 D CA -0.420 53.583 54.000 0.004 0.000 0.840 93 D CB -0.391 40.413 40.800 0.008 0.000 1.044 93 D HN 0.199 nan 8.370 nan 0.000 0.484 94 N N -1.382 117.318 118.700 -0.001 0.000 2.859 94 N HA 0.135 4.875 4.740 0.000 0.000 0.250 94 N C 0.603 176.117 175.510 0.007 0.000 1.341 94 N CA -0.845 52.204 53.050 -0.002 0.000 0.881 94 N CB 0.499 38.986 38.487 -0.001 0.000 1.516 94 N HN -0.279 nan 8.380 nan 0.000 0.503 95 I N 0.117 120.691 120.570 0.006 0.000 2.113 95 I HA -0.259 3.911 4.170 0.000 0.000 0.242 95 I C 1.905 178.037 176.117 0.025 0.000 1.064 95 I CA 1.655 62.965 61.300 0.017 0.000 1.320 95 I CB -1.153 36.856 38.000 0.015 0.000 1.028 95 I HN 0.675 nan 8.210 nan 0.000 0.406 96 E N 0.910 121.123 120.200 0.021 0.000 2.070 96 E HA -0.190 4.160 4.350 0.000 0.000 0.197 96 E C 2.255 178.876 176.600 0.035 0.000 1.004 96 E CA 1.528 57.942 56.400 0.025 0.000 0.805 96 E CB -0.772 28.938 29.700 0.017 0.000 0.744 96 E HN 0.582 nan 8.360 nan 0.000 0.451 97 G N 1.613 110.434 108.800 0.034 0.000 2.552 97 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 97 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 97 G C 1.777 176.725 174.900 0.079 0.000 1.240 97 G CA 1.115 46.245 45.100 0.050 0.000 0.796 97 G HN 0.214 nan 8.290 nan 0.000 0.568 98 L N 0.204 121.461 121.223 0.056 0.000 2.051 98 L HA -0.191 4.149 4.340 0.000 0.000 0.214 98 L C 3.036 179.970 176.870 0.107 0.000 1.076 98 L CA 0.828 55.702 54.840 0.058 0.000 0.758 98 L CB -0.733 41.340 42.059 0.024 0.000 0.890 98 L HN 0.122 nan 8.230 nan 0.000 0.433 99 V N 0.186 120.149 119.914 0.082 0.000 2.261 99 V HA -0.351 3.769 4.120 0.000 0.000 0.246 99 V C 2.284 178.429 176.094 0.085 0.000 1.047 99 V CA 2.256 64.603 62.300 0.079 0.000 1.015 99 V CB -0.561 31.296 31.823 0.056 0.000 0.642 99 V HN 0.560 nan 8.190 nan 0.000 0.446 100 D N -1.056 119.390 120.400 0.077 0.000 2.106 100 D HA -0.300 4.340 4.640 0.000 0.000 0.191 100 D C 2.056 178.395 176.300 0.065 0.000 0.997 100 D CA 1.865 55.899 54.000 0.056 0.000 0.834 100 D CB -0.325 40.501 40.800 0.044 0.000 0.956 100 D HN 0.479 nan 8.370 nan 0.000 0.448 101 Y N 0.614 120.899 120.300 -0.025 0.000 2.114 101 Y HA -0.216 4.334 4.550 0.000 0.000 0.282 101 Y C 2.165 178.020 175.900 -0.075 0.000 1.165 101 Y CA 1.888 59.953 58.100 -0.058 0.000 1.148 101 Y CB -0.343 38.081 38.460 -0.059 0.000 0.972 101 Y HN 0.085 nan 8.280 nan 0.000 0.504 102 M N -0.467 119.266 119.600 0.221 0.000 2.632 102 M HA -0.163 4.317 4.480 0.000 0.000 0.256 102 M C 1.564 177.904 176.300 0.067 0.000 1.080 102 M CA 1.379 56.768 55.300 0.148 0.000 1.084 102 M CB -0.068 32.615 32.600 0.138 0.000 1.439 102 M HN 0.202 nan 8.290 nan 0.000 0.509 103 K N -0.247 120.171 120.400 0.030 0.000 2.306 103 K HA 0.109 4.429 4.320 0.000 0.000 0.200 103 K C 0.303 176.884 176.600 -0.031 0.000 1.083 103 K CA 0.462 56.756 56.287 0.012 0.000 0.959 103 K CB 0.362 32.873 32.500 0.019 0.000 0.994 103 K HN 0.107 nan 8.250 nan 0.000 0.492 104 N N 1.540 120.188 118.700 -0.087 0.000 2.675 104 N HA 0.151 4.891 4.740 0.000 0.000 0.254 104 N C -2.954 172.379 175.510 -0.294 0.000 1.224 104 N CA -1.827 51.144 53.050 -0.132 0.000 0.777 104 N CB 1.273 39.711 38.487 -0.081 0.000 1.256 104 N HN -0.134 nan 8.380 nan 0.000 0.531 105 P HA 0.172 nan 4.420 nan 0.000 0.271 105 P C -0.518 176.444 177.300 -0.564 0.000 1.216 105 P CA 0.080 62.618 63.100 -0.935 0.000 0.776 105 P CB 1.232 32.416 31.700 -0.861 0.000 0.881 106 T N -1.546 112.653 114.554 -0.593 0.000 2.838 106 T HA 0.573 4.923 4.350 0.000 0.000 0.292 106 T C 0.105 174.790 174.700 -0.025 0.000 1.113 106 T CA -0.637 61.342 62.100 -0.201 0.000 1.008 106 T CB 0.892 69.687 68.868 -0.122 0.000 1.259 106 T HN 0.494 nan 8.240 nan 0.000 0.520 107 T N -0.685 113.896 114.554 0.045 0.000 2.816 107 T HA 0.275 4.625 4.350 0.000 0.000 0.282 107 T C 0.799 175.615 174.700 0.193 0.000 0.993 107 T CA -0.564 61.615 62.100 0.131 0.000 0.994 107 T CB 0.220 69.149 68.868 0.101 0.000 1.025 107 T HN 0.561 nan 8.240 nan 0.000 0.529 108 Y N 1.566 121.916 120.300 0.084 0.000 2.365 108 Y HA -0.151 4.399 4.550 0.000 0.000 0.287 108 Y C 1.876 177.809 175.900 0.055 0.000 1.162 108 Y CA 2.168 60.314 58.100 0.077 0.000 1.260 108 Y CB -0.488 38.009 38.460 0.063 0.000 0.976 108 Y HN 0.878 nan 8.280 nan 0.000 0.548 109 D N -2.948 117.500 120.400 0.080 0.000 2.349 109 D HA 0.158 4.798 4.640 0.000 0.000 0.214 109 D C 1.873 178.165 176.300 -0.012 0.000 1.063 109 D CA 0.720 54.718 54.000 -0.002 0.000 0.847 109 D CB -0.458 40.363 40.800 0.035 0.000 0.933 109 D HN 0.246 nan 8.370 nan 0.000 0.513 110 G N 0.654 109.459 108.800 0.009 0.000 2.189 110 G HA2 -0.402 3.558 3.960 0.000 0.000 0.267 110 G HA3 -0.402 3.558 3.960 0.000 0.000 0.267 110 G C 0.676 175.573 174.900 -0.005 0.000 0.975 110 G CA 0.408 45.505 45.100 -0.005 0.000 0.644 110 G HN 0.468 nan 8.290 nan 0.000 0.537 111 E N -0.012 120.193 120.200 0.008 0.000 2.382 111 E HA 0.189 4.539 4.350 0.000 0.000 0.190 111 E C 0.659 177.264 176.600 0.008 0.000 1.125 111 E CA 0.418 56.822 56.400 0.007 0.000 0.929 111 E CB 0.112 29.820 29.700 0.013 0.000 1.053 111 E HN 0.632 nan 8.360 nan 0.000 0.475 112 Q N 0.766 120.568 119.800 0.004 0.000 2.507 112 Q HA 0.061 4.401 4.340 0.000 0.000 0.248 112 Q C -1.589 174.403 176.000 -0.013 0.000 0.941 112 Q CA -0.392 55.412 55.803 0.003 0.000 1.003 112 Q CB 1.264 30.012 28.738 0.018 0.000 1.517 112 Q HN 0.041 nan 8.270 nan 0.000 0.443 113 E N 4.638 124.826 120.200 -0.021 0.000 2.289 113 E HA 0.199 4.549 4.350 0.000 0.000 0.278 113 E C 0.495 177.082 176.600 -0.022 0.000 1.032 113 E CA -0.016 56.358 56.400 -0.043 0.000 0.854 113 E CB 0.991 30.668 29.700 -0.038 0.000 1.046 113 E HN 0.616 nan 8.360 nan 0.000 0.409 114 I N -0.941 119.605 120.570 -0.040 0.000 3.856 114 I HA 0.304 4.474 4.170 0.000 0.000 0.330 114 I C 1.357 177.506 176.117 0.052 0.000 1.546 114 I CA -0.374 60.937 61.300 0.019 0.000 1.132 114 I CB 0.587 38.615 38.000 0.047 0.000 1.157 114 I HN 0.374 nan 8.210 nan 0.000 0.440 115 A N 1.654 124.484 122.820 0.018 0.000 2.139 115 A HA -0.245 4.075 4.320 0.000 0.000 0.221 115 A C 2.221 179.915 177.584 0.183 0.000 1.159 115 A CA 2.137 54.214 52.037 0.067 0.000 0.662 115 A CB -0.492 18.527 19.000 0.032 0.000 0.796 115 A HN 0.717 nan 8.150 nan 0.000 0.463 116 E N -0.270 120.024 120.200 0.157 0.000 2.216 116 E HA -0.050 4.301 4.350 0.000 0.000 0.192 116 E C 1.128 177.887 176.600 0.266 0.000 0.988 116 E CA 1.337 57.843 56.400 0.176 0.000 0.834 116 E CB 0.061 29.817 29.700 0.092 0.000 0.772 116 E HN 0.549 nan 8.360 nan 0.000 0.479 117 V N -1.526 118.553 119.914 0.274 0.000 3.159 117 V HA 0.368 4.488 4.120 0.000 0.000 0.333 117 V C -0.286 175.971 176.094 0.272 0.000 1.424 117 V CA -0.696 61.789 62.300 0.308 0.000 1.125 117 V CB 0.160 32.084 31.823 0.167 0.000 1.075 117 V HN 0.176 nan 8.190 nan 0.000 0.482 118 H N 0.846 119.964 119.070 0.081 0.000 2.856 118 H HA 0.544 5.100 4.556 0.000 0.000 0.355 118 H C -3.309 171.654 175.328 -0.609 0.000 1.079 118 H CA -1.844 54.067 56.048 -0.228 0.000 1.240 118 H CB 3.151 32.887 29.762 -0.044 0.000 1.701 118 H HN 0.068 nan 8.280 nan 0.000 0.527 119 P HA 0.069 nan 4.420 nan 0.000 0.265 119 P C -0.772 176.507 177.300 -0.035 0.000 1.187 119 P CA 0.620 63.215 63.100 -0.842 0.000 0.766 119 P CB 0.746 32.053 31.700 -0.654 0.000 0.820 120 S N 1.870 117.590 115.700 0.034 0.000 2.627 120 S HA 0.231 4.701 4.470 0.000 0.000 0.268 120 S C 0.264 174.922 174.600 0.096 0.000 1.130 120 S CA -0.798 57.443 58.200 0.068 0.000 0.819 120 S CB 0.279 63.496 63.200 0.029 0.000 1.100 120 S HN 0.065 nan 8.310 nan 0.000 0.465 121 L N 1.356 122.623 121.223 0.074 0.000 2.056 121 L HA 0.012 4.352 4.340 0.000 0.000 0.207 121 L C 2.596 179.510 176.870 0.074 0.000 1.078 121 L CA 2.520 57.405 54.840 0.075 0.000 0.749 121 L CB -1.465 40.629 42.059 0.058 0.000 0.901 121 L HN 0.975 nan 8.230 nan 0.000 0.433 122 R N 0.191 120.727 120.500 0.060 0.000 2.366 122 R HA -0.022 4.318 4.340 0.000 0.000 0.201 122 R C 0.662 177.011 176.300 0.081 0.000 1.057 122 R CA 0.915 57.048 56.100 0.055 0.000 1.086 122 R CB -0.485 29.835 30.300 0.034 0.000 0.914 122 R HN 0.356 nan 8.270 nan 0.000 0.476 123 S N -2.262 113.513 115.700 0.125 0.000 3.041 123 S HA 0.432 4.902 4.470 0.000 0.000 0.250 123 S C 0.940 175.669 174.600 0.214 0.000 0.898 123 S CA -0.314 57.989 58.200 0.172 0.000 1.100 123 S CB 1.025 64.384 63.200 0.265 0.000 1.149 123 S HN 0.266 nan 8.310 nan 0.000 0.540 124 A N 2.640 125.551 122.820 0.152 0.000 2.067 124 A HA -0.079 4.241 4.320 0.000 0.000 0.219 124 A C 2.040 179.678 177.584 0.091 0.000 1.158 124 A CA 1.487 53.611 52.037 0.146 0.000 0.661 124 A CB -0.547 18.519 19.000 0.110 0.000 0.801 124 A HN 0.743 nan 8.150 nan 0.000 0.452 125 D N 0.372 120.803 120.400 0.052 0.000 2.178 125 D HA -0.150 4.490 4.640 0.000 0.000 0.202 125 D C 1.626 177.899 176.300 -0.045 0.000 0.974 125 D CA 1.161 55.166 54.000 0.008 0.000 0.841 125 D CB -0.421 40.380 40.800 0.001 0.000 0.953 125 D HN 0.525 nan 8.370 nan 0.000 0.478 126 I N -1.460 119.056 120.570 -0.090 0.000 3.035 126 I HA -0.000 4.170 4.170 0.000 0.000 0.271 126 I C 0.371 176.174 176.117 -0.523 0.000 1.190 126 I CA 0.266 61.375 61.300 -0.318 0.000 1.472 126 I CB 0.199 37.947 38.000 -0.419 0.000 1.116 126 I HN -0.213 nan 8.210 nan 0.000 0.443 127 F N 0.634 120.588 119.950 0.006 0.000 2.531 127 F HA 0.346 4.873 4.527 0.000 0.000 0.333 127 F C -1.800 174.000 175.800 0.001 0.000 1.292 127 F CA -2.108 55.888 58.000 -0.006 0.000 1.184 127 F CB 0.209 39.210 39.000 0.001 0.000 1.426 127 F HN -0.221 nan 8.300 nan 0.000 0.559 128 P HA -0.276 nan 4.420 nan 0.000 0.219 128 P C 1.469 178.841 177.300 0.119 0.000 1.158 128 P CA 1.942 65.097 63.100 0.093 0.000 0.895 128 P CB 0.208 31.940 31.700 0.054 0.000 0.792 129 K N -1.424 119.026 120.400 0.082 0.000 2.293 129 K HA -0.158 4.162 4.320 0.000 0.000 0.204 129 K C 1.604 178.293 176.600 0.149 0.000 1.045 129 K CA 1.201 57.503 56.287 0.025 0.000 0.933 129 K CB -0.340 31.980 32.500 -0.300 0.000 0.736 129 K HN 0.198 nan 8.250 nan 0.000 0.463 130 M N -0.205 119.478 119.600 0.138 0.000 2.561 130 M HA 0.023 4.503 4.480 0.000 0.000 0.238 130 M C 1.400 177.784 176.300 0.139 0.000 1.131 130 M CA 0.854 56.240 55.300 0.145 0.000 1.046 130 M CB -0.210 32.471 32.600 0.135 0.000 1.532 130 M HN 0.085 nan 8.290 nan 0.000 0.497 131 R N 0.431 121.013 120.500 0.136 0.000 2.057 131 R HA -0.056 4.284 4.340 0.000 0.000 0.229 131 R C 1.995 178.350 176.300 0.091 0.000 1.136 131 R CA 1.130 57.291 56.100 0.103 0.000 0.952 131 R CB -0.238 30.115 30.300 0.089 0.000 0.848 131 R HN 0.385 nan 8.270 nan 0.000 0.430 132 N N 1.312 120.074 118.700 0.103 0.000 2.018 132 N HA -0.140 4.600 4.740 0.000 0.000 0.196 132 N C 0.474 176.020 175.510 0.062 0.000 1.043 132 N CA 0.803 53.891 53.050 0.064 0.000 0.856 132 N CB -0.571 37.936 38.487 0.034 0.000 1.042 132 N HN 0.105 nan 8.380 nan 0.000 0.423 133 L N 2.106 123.386 121.223 0.094 0.000 2.884 133 L HA -0.149 4.191 4.340 0.000 0.000 0.294 133 L C 0.798 177.707 176.870 0.064 0.000 1.164 133 L CA 0.258 55.151 54.840 0.088 0.000 0.918 133 L CB -0.934 41.197 42.059 0.120 0.000 1.281 133 L HN 0.342 nan 8.230 nan 0.000 0.478 134 T N -1.525 113.059 114.554 0.049 0.000 2.942 134 T HA 0.255 4.605 4.350 0.000 0.000 0.289 134 T C 0.889 175.614 174.700 0.041 0.000 1.044 134 T CA -0.998 61.126 62.100 0.040 0.000 1.023 134 T CB 2.149 71.033 68.868 0.027 0.000 1.123 134 T HN 0.506 nan 8.240 nan 0.000 0.512 135 E N 0.383 120.605 120.200 0.037 0.000 2.253 135 E HA -0.235 4.115 4.350 0.000 0.000 0.202 135 E C 1.743 178.365 176.600 0.036 0.000 1.014 135 E CA 1.355 57.777 56.400 0.037 0.000 0.823 135 E CB -0.055 29.663 29.700 0.030 0.000 0.736 135 E HN 0.735 nan 8.360 nan 0.000 0.478 136 K N 0.602 121.020 120.400 0.030 0.000 2.025 136 K HA -0.146 4.174 4.320 0.000 0.000 0.207 136 K C 1.568 178.189 176.600 0.035 0.000 1.049 136 K CA 1.525 57.829 56.287 0.028 0.000 0.933 136 K CB 0.106 32.618 32.500 0.020 0.000 0.714 136 K HN 0.007 nan 8.250 nan 0.000 0.438 137 D N 1.227 121.650 120.400 0.038 0.000 2.097 137 D HA -0.182 4.458 4.640 0.000 0.000 0.195 137 D C 2.101 178.442 176.300 0.067 0.000 0.989 137 D CA 1.072 55.101 54.000 0.048 0.000 0.827 137 D CB -0.216 40.614 40.800 0.050 0.000 0.966 137 D HN 0.267 nan 8.370 nan 0.000 0.456 138 L N 0.907 122.172 121.223 0.069 0.000 2.079 138 L HA -0.155 4.185 4.340 0.000 0.000 0.210 138 L C 2.619 179.535 176.870 0.076 0.000 1.081 138 L CA 0.678 55.567 54.840 0.081 0.000 0.752 138 L CB -0.473 41.631 42.059 0.074 0.000 0.896 138 L HN -0.053 nan 8.230 nan 0.000 0.433 139 V N -0.051 119.899 119.914 0.060 0.000 2.427 139 V HA -0.228 3.892 4.120 0.000 0.000 0.248 139 V C 2.717 178.848 176.094 0.061 0.000 1.051 139 V CA 1.648 63.980 62.300 0.054 0.000 1.048 139 V CB -0.767 31.080 31.823 0.041 0.000 0.666 139 V HN 0.460 nan 8.190 nan 0.000 0.456 140 A N 0.202 123.061 122.820 0.065 0.000 1.855 140 A HA -0.127 4.193 4.320 0.000 0.000 0.215 140 A C 2.181 179.826 177.584 0.101 0.000 1.191 140 A CA 1.687 53.767 52.037 0.072 0.000 0.613 140 A CB -0.519 18.512 19.000 0.051 0.000 0.829 140 A HN 0.455 nan 8.150 nan 0.000 0.442 141 I N 0.028 120.669 120.570 0.118 0.000 2.151 141 I HA -0.361 3.809 4.170 0.000 0.000 0.243 141 I C 2.992 179.215 176.117 0.177 0.000 1.080 141 I CA 1.296 62.708 61.300 0.186 0.000 1.339 141 I CB -0.392 37.733 38.000 0.208 0.000 1.039 141 I HN 0.378 nan 8.210 nan 0.000 0.409 142 A N 0.866 123.758 122.820 0.120 0.000 1.908 142 A HA -0.159 4.161 4.320 0.000 0.000 0.218 142 A C 2.450 180.062 177.584 0.047 0.000 1.181 142 A CA 2.028 54.111 52.037 0.078 0.000 0.627 142 A CB -1.496 17.540 19.000 0.060 0.000 0.818 142 A HN 0.486 nan 8.150 nan 0.000 0.445 143 G N -1.377 107.459 108.800 0.059 0.000 2.422 143 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 143 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 143 G C 1.466 176.385 174.900 0.031 0.000 1.146 143 G CA 1.465 46.588 45.100 0.039 0.000 0.769 143 G HN 0.779 nan 8.290 nan 0.000 0.547 144 H N 0.699 119.746 119.070 -0.038 0.000 2.319 144 H HA 0.038 4.594 4.556 0.000 0.000 0.299 144 H C 2.446 177.590 175.328 -0.306 0.000 1.092 144 H CA 1.588 57.566 56.048 -0.117 0.000 1.302 144 H CB -0.242 29.419 29.762 -0.168 0.000 1.373 144 H HN 0.325 nan 8.280 nan 0.000 0.497 145 I N -0.008 120.389 120.570 -0.289 0.000 2.335 145 I HA -0.249 3.921 4.170 0.000 0.000 0.251 145 I C 1.790 177.685 176.117 -0.369 0.000 1.129 145 I CA 1.079 62.176 61.300 -0.339 0.000 1.402 145 I CB -0.101 37.883 38.000 -0.026 0.000 1.069 145 I HN 0.307 nan 8.210 nan 0.000 0.424 146 L N -0.978 120.093 121.223 -0.255 0.000 2.375 146 L HA -0.007 4.333 4.340 0.000 0.000 0.215 146 L C 2.195 178.895 176.870 -0.283 0.000 1.108 146 L CA 0.185 54.897 54.840 -0.213 0.000 0.830 146 L CB -0.192 41.798 42.059 -0.115 0.000 0.959 146 L HN 0.022 nan 8.230 nan 0.000 0.457 147 V N -1.018 118.696 119.914 -0.334 0.000 2.599 147 V HA -0.071 4.049 4.120 0.000 0.000 0.245 147 V C 2.402 178.220 176.094 -0.460 0.000 1.046 147 V CA 0.950 63.054 62.300 -0.326 0.000 1.065 147 V CB -0.163 31.527 31.823 -0.221 0.000 0.703 147 V HN 0.286 nan 8.190 nan 0.000 0.464 148 E N 0.802 120.545 120.200 -0.761 0.000 2.021 148 E HA -0.192 4.158 4.350 0.000 0.000 0.200 148 E C 0.080 176.238 176.600 -0.736 0.000 1.015 148 E CA 2.293 58.127 56.400 -0.945 0.000 0.824 148 E CB -1.777 26.777 29.700 -1.910 0.000 0.762 148 E HN 0.468 nan 8.360 nan 0.000 0.454 149 P HA -0.170 nan 4.420 nan 0.000 0.218 149 P C 1.163 178.330 177.300 -0.222 0.000 1.146 149 P CA 1.472 64.345 63.100 -0.378 0.000 0.813 149 P CB -0.088 31.471 31.700 -0.236 0.000 0.778 150 K N -0.698 119.546 120.400 -0.259 0.000 2.147 150 K HA -0.060 4.260 4.320 0.000 0.000 0.205 150 K C 2.248 178.754 176.600 -0.158 0.000 1.049 150 K CA 1.105 57.282 56.287 -0.183 0.000 0.936 150 K CB -0.277 32.106 32.500 -0.196 0.000 0.722 150 K HN 0.220 nan 8.250 nan 0.000 0.446 151 I N 0.095 120.554 120.570 -0.184 0.000 2.385 151 I HA -0.183 3.987 4.170 0.000 0.000 0.244 151 I C 1.962 178.032 176.117 -0.078 0.000 1.089 151 I CA 0.729 61.951 61.300 -0.129 0.000 1.410 151 I CB -0.003 37.918 38.000 -0.133 0.000 1.117 151 I HN 0.035 nan 8.210 nan 0.000 0.429 152 L N 0.187 121.367 121.223 -0.072 0.000 2.131 152 L HA 0.149 4.489 4.340 0.000 0.000 0.206 152 L C 1.515 178.383 176.870 -0.003 0.000 1.087 152 L CA 0.788 55.628 54.840 0.000 0.000 0.767 152 L CB -0.917 41.188 42.059 0.077 0.000 0.917 152 L HN 0.505 nan 8.230 nan 0.000 0.441 153 G N 0.321 109.107 108.800 -0.024 0.000 2.512 153 G HA2 -0.377 3.583 3.960 0.000 0.000 0.254 153 G HA3 -0.377 3.583 3.960 0.000 0.000 0.254 153 G C 0.265 175.138 174.900 -0.044 0.000 1.199 153 G CA 0.308 45.387 45.100 -0.036 0.000 0.941 153 G HN 0.228 nan 8.290 nan 0.000 0.569 154 D N 0.456 120.766 120.400 -0.150 0.000 2.191 154 D HA -0.113 4.527 4.640 0.000 0.000 0.195 154 D C 2.434 178.473 176.300 -0.436 0.000 1.003 154 D CA 1.874 55.658 54.000 -0.361 0.000 0.867 154 D CB -0.080 40.371 40.800 -0.581 0.000 0.926 154 D HN 0.551 nan 8.370 nan 0.000 0.450 155 K N -0.328 119.930 120.400 -0.236 0.000 2.015 155 K HA -0.214 4.106 4.320 0.000 0.000 0.216 155 K C 2.148 178.809 176.600 0.101 0.000 1.052 155 K CA 1.308 57.581 56.287 -0.022 0.000 0.937 155 K CB -0.531 32.041 32.500 0.121 0.000 0.719 155 K HN 0.398 nan 8.250 nan 0.000 0.446 156 W N 1.281 122.547 121.300 -0.056 0.000 2.290 156 W HA -0.279 4.381 4.660 0.000 0.000 0.318 156 W C 1.778 178.291 176.519 -0.009 0.000 1.248 156 W CA 2.074 59.401 57.345 -0.029 0.000 1.263 156 W CB -0.477 28.937 29.460 -0.077 0.000 1.147 156 W HN 0.200 nan 8.180 nan 0.000 0.494 157 G N 0.087 108.857 108.800 -0.051 0.000 2.456 157 G HA2 0.010 3.970 3.960 0.000 0.000 0.213 157 G HA3 0.010 3.970 3.960 0.000 0.000 0.213 157 G C 0.937 175.778 174.900 -0.099 0.000 1.215 157 G CA 0.679 45.685 45.100 -0.156 0.000 0.805 157 G HN 0.423 nan 8.290 nan 0.000 0.537 158 G N -0.379 108.418 108.800 -0.005 0.000 2.744 158 G HA2 0.426 4.386 3.960 0.000 0.000 0.257 158 G HA3 0.426 4.386 3.960 0.000 0.000 0.257 158 G C 0.616 175.577 174.900 0.103 0.000 1.244 158 G CA 0.355 45.560 45.100 0.176 0.000 0.916 158 G HN 0.598 nan 8.290 nan 0.000 0.564 159 G N -1.197 107.611 108.800 0.014 0.000 3.134 159 G HA2 0.367 4.327 3.960 0.000 0.000 0.158 159 G HA3 0.367 4.327 3.960 0.000 0.000 0.158 159 G C 1.293 175.830 174.900 -0.605 0.000 1.334 159 G CA 0.337 45.304 45.100 -0.221 0.000 1.001 159 G HN 0.711 nan 8.290 nan 0.000 0.600 160 K N -0.390 119.462 120.400 -0.913 0.000 2.228 160 K HA -0.118 4.202 4.320 0.000 0.000 0.205 160 K C 2.064 178.341 176.600 -0.538 0.000 1.045 160 K CA 1.710 57.314 56.287 -1.137 0.000 0.931 160 K CB -0.670 31.510 32.500 -0.534 0.000 0.727 160 K HN 0.106 nan 8.250 nan 0.000 0.458 161 V N 0.844 120.509 119.914 -0.414 0.000 2.380 161 V HA -0.251 3.869 4.120 0.000 0.000 0.251 161 V C 1.581 177.391 176.094 -0.473 0.000 1.063 161 V CA 1.763 63.802 62.300 -0.435 0.000 1.055 161 V CB -0.674 30.808 31.823 -0.569 0.000 0.657 161 V HN 0.348 nan 8.190 nan 0.000 0.455 162 Y N -3.196 117.050 120.300 -0.091 0.000 2.478 162 Y HA 0.230 4.780 4.550 0.000 0.000 0.261 162 Y C 1.254 177.251 175.900 0.161 0.000 1.127 162 Y CA -1.279 56.839 58.100 0.029 0.000 1.288 162 Y CB -0.352 38.133 38.460 0.043 0.000 1.084 162 Y HN 0.125 nan 8.280 nan 0.000 0.530 163 Y N 0.000 120.373 120.300 0.122 0.000 2.660 163 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 163 Y CA 0.000 58.154 58.100 0.091 0.000 1.940 163 Y CB 0.000 38.492 38.460 0.053 0.000 1.050 163 Y HN 0.000 nan 8.280 nan 0.000 0.758