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 2z7r_1_A DATA FIRST_RESID 53 DATA SEQUENCE GSEKADPSHF ELLKVLGQGS FGKVFLVRKV TRPDSGHLYA MKVLKKATLK DATA SEQUENCE VXXXXXXXXX XXILADVNHP FVVKLHYAFQ TEGKLYLILD FLRGGDLFTR DATA SEQUENCE LSKEVMFTEE DVKFYLAELA LGLDHLHSLG IIYRDLKPEN ILLDEEGHIK DATA SEQUENCE LTDFGLSKEX XXXXXXXXXX XGTVEYMAPE VVNRQGHSHS ADWWSYGVLM DATA SEQUENCE FEMLTGSLPF QGKDRKETMT LILKAKLGMP QFLSTEAQSL LRALFKRNPA DATA SEQUENCE NRLGSGPDGA EEIKRHVFYS TIDWNKLYRR EIKPPFKP 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 53 G HA2 0.000 nan 3.960 nan 0.000 0.244 53 G HA3 0.000 3.648 3.960 -0.519 0.000 0.244 53 G C 0.000 174.958 174.900 0.097 0.000 0.946 53 G CA 0.000 45.136 45.100 0.060 0.000 0.502 54 S N 1.119 116.900 115.700 0.135 0.000 2.359 54 S HA 0.300 4.459 4.470 -0.519 0.000 0.148 54 S C 0.396 175.123 174.600 0.211 0.000 1.610 54 S CA -0.201 58.148 58.200 0.248 0.000 1.274 54 S CB 0.570 63.972 63.200 0.337 0.000 1.380 54 S HN 0.607 nan 8.310 nan 0.000 0.380 55 E N -0.456 119.818 120.200 0.123 0.000 2.601 55 E HA 0.287 4.325 4.350 -0.519 0.000 0.219 55 E C 0.954 177.556 176.600 0.002 0.000 0.964 55 E CA -0.273 56.169 56.400 0.070 0.000 1.050 55 E CB 0.142 29.880 29.700 0.063 0.000 1.068 55 E HN 0.028 nan 8.360 nan 0.000 0.496 56 K N 1.620 122.022 120.400 0.003 0.000 2.374 56 K HA 0.325 4.333 4.320 -0.519 0.000 0.196 56 K C 0.246 176.793 176.600 -0.088 0.000 1.023 56 K CA 0.004 56.284 56.287 -0.012 0.000 1.103 56 K CB 0.323 32.843 32.500 0.032 0.000 0.848 56 K HN 0.272 nan 8.250 nan 0.000 0.528 57 A N 0.783 123.476 122.820 -0.212 0.000 2.520 57 A HA 0.287 4.296 4.320 -0.519 0.000 0.235 57 A C -0.367 176.507 177.584 -1.184 0.000 1.065 57 A CA 0.384 52.059 52.037 -0.603 0.000 0.764 57 A CB 0.060 18.775 19.000 -0.474 0.000 1.002 57 A HN 0.408 nan 8.150 nan 0.000 0.502 58 D N 0.000 119.384 120.400 -1.693 0.000 2.663 58 D HA 0.407 4.735 4.640 -0.519 0.000 0.233 58 D C -2.297 173.487 176.300 -0.859 0.000 1.240 58 D CA -0.763 52.430 54.000 -1.345 0.000 0.774 58 D CB 1.468 41.610 40.800 -1.097 0.000 1.443 58 D HN 0.130 nan 8.370 nan 0.000 0.441 59 P HA -0.132 nan 4.420 nan 0.000 0.221 59 P C 0.944 178.241 177.300 -0.005 0.000 1.145 59 P CA 0.976 63.994 63.100 -0.137 0.000 0.795 59 P CB 0.037 31.495 31.700 -0.403 0.000 0.775 60 S N -1.217 114.418 115.700 -0.107 0.000 2.481 60 S HA -0.130 4.029 4.470 -0.519 0.000 0.231 60 S C 1.652 176.295 174.600 0.071 0.000 0.996 60 S CA 0.395 58.592 58.200 -0.005 0.000 0.942 60 S CB -1.672 61.524 63.200 -0.007 0.000 0.768 60 S HN 0.382 nan 8.310 nan 0.000 0.520 61 H N -0.086 118.859 119.070 -0.208 0.000 2.556 61 H HA 0.273 4.518 4.556 -0.520 0.000 0.268 61 H C -0.832 174.046 175.328 -0.750 0.000 0.996 61 H CA -0.081 55.661 56.048 -0.511 0.000 1.157 61 H CB -0.019 29.279 29.762 -0.773 0.000 1.355 61 H HN 0.412 nan 8.280 nan 0.000 0.597 62 F N 1.067 121.033 119.950 0.027 0.000 2.557 62 F HA 0.194 4.410 4.527 -0.519 0.000 0.316 62 F C -0.310 175.499 175.800 0.015 0.000 1.141 62 F CA -1.353 56.670 58.000 0.038 0.000 0.922 62 F CB 1.537 40.579 39.000 0.071 0.000 1.194 62 F HN 0.036 nan 8.300 nan 0.000 0.443 63 E N 3.187 123.488 120.200 0.169 0.000 2.249 63 E HA 0.566 4.604 4.350 -0.519 0.000 0.280 63 E C -1.120 175.533 176.600 0.087 0.000 1.016 63 E CA -0.789 55.665 56.400 0.090 0.000 0.830 63 E CB 1.616 31.345 29.700 0.049 0.000 1.081 63 E HN 0.542 nan 8.360 nan 0.000 0.395 64 L N 4.131 125.373 121.223 0.032 0.000 2.319 64 L HA 0.126 4.154 4.340 -0.519 0.000 0.280 64 L C 0.863 177.750 176.870 0.028 0.000 1.099 64 L CA -0.292 54.550 54.840 0.003 0.000 0.828 64 L CB 0.290 42.295 42.059 -0.091 0.000 1.150 64 L HN 0.674 nan 8.230 nan 0.000 0.442 65 L N 3.288 124.538 121.223 0.045 0.000 2.185 65 L HA 0.184 4.213 4.340 -0.519 0.000 0.198 65 L C 0.762 177.664 176.870 0.055 0.000 1.079 65 L CA 0.748 55.609 54.840 0.034 0.000 0.780 65 L CB -0.007 42.053 42.059 0.002 0.000 0.955 65 L HN 0.715 nan 8.230 nan 0.000 0.462 66 K N -1.680 118.772 120.400 0.087 0.000 2.580 66 K HA 0.415 4.423 4.320 -0.519 0.000 0.288 66 K C -1.475 175.237 176.600 0.186 0.000 1.041 66 K CA -0.852 55.505 56.287 0.117 0.000 0.855 66 K CB 1.906 34.447 32.500 0.069 0.000 1.543 66 K HN -0.295 nan 8.250 nan 0.000 0.388 67 V N 2.634 122.631 119.914 0.138 0.000 2.370 67 V HA 0.202 4.010 4.120 -0.519 0.000 0.279 67 V C 1.148 177.234 176.094 -0.014 0.000 1.029 67 V CA -0.597 61.728 62.300 0.041 0.000 0.870 67 V CB 0.920 32.737 31.823 -0.010 0.000 0.984 67 V HN 0.668 nan 8.190 nan 0.000 0.451 68 L N 3.877 125.071 121.223 -0.049 0.000 2.095 68 L HA 0.375 4.403 4.340 -0.519 0.000 0.204 68 L C 1.110 177.968 176.870 -0.021 0.000 1.080 68 L CA 1.199 56.040 54.840 0.002 0.000 0.759 68 L CB -0.070 42.014 42.059 0.042 0.000 0.914 68 L HN 0.801 nan 8.230 nan 0.000 0.439 69 G N -1.030 107.712 108.800 -0.096 0.000 2.547 69 G HA2 0.367 4.015 3.960 -0.519 0.000 0.291 69 G HA3 0.367 4.015 3.960 -0.519 0.000 0.291 69 G C -1.999 172.810 174.900 -0.151 0.000 1.471 69 G CA -0.475 44.571 45.100 -0.090 0.000 0.798 69 G HN -0.151 nan 8.290 nan 0.000 0.504 70 Q N 0.543 120.271 119.800 -0.121 0.000 2.430 70 Q HA 0.605 4.633 4.340 -0.519 0.000 0.245 70 Q C 0.472 176.402 176.000 -0.117 0.000 1.021 70 Q CA -0.034 55.690 55.803 -0.132 0.000 0.867 70 Q CB 0.799 29.474 28.738 -0.105 0.000 1.210 70 Q HN 0.906 nan 8.270 nan 0.000 0.487 71 G N 1.481 110.212 108.800 -0.115 0.000 2.504 71 G HA2 0.309 3.957 3.960 -0.519 0.000 0.288 71 G HA3 0.309 3.957 3.960 -0.519 0.000 0.288 71 G C 0.200 175.010 174.900 -0.150 0.000 1.182 71 G CA -0.448 44.594 45.100 -0.097 0.000 0.894 71 G HN 0.678 nan 8.290 nan 0.000 0.521 72 S N -0.366 115.176 115.700 -0.264 0.000 2.436 72 S HA 0.010 4.169 4.470 -0.519 0.000 0.228 72 S C 1.512 175.856 174.600 -0.427 0.000 1.014 72 S CA 0.734 58.691 58.200 -0.405 0.000 0.950 72 S CB -0.168 62.666 63.200 -0.611 0.000 0.784 72 S HN 0.471 nan 8.310 nan 0.000 0.504 73 F N 1.386 121.296 119.950 -0.066 0.000 2.776 73 F HA 0.439 4.653 4.527 -0.521 0.000 0.300 73 F C 1.389 177.140 175.800 -0.083 0.000 1.116 73 F CA 0.121 58.079 58.000 -0.070 0.000 1.375 73 F CB 0.065 39.021 39.000 -0.072 0.000 1.109 73 F HN 0.239 nan 8.300 nan 0.000 0.585 74 G N -0.347 108.472 108.800 0.032 0.000 2.336 74 G HA2 0.263 3.912 3.960 -0.519 0.000 0.300 74 G HA3 0.263 3.912 3.960 -0.519 0.000 0.300 74 G C -1.779 173.068 174.900 -0.089 0.000 1.375 74 G CA -1.314 43.769 45.100 -0.028 0.000 0.885 74 G HN -0.110 nan 8.290 nan 0.000 0.599 75 K N -0.858 119.459 120.400 -0.138 0.000 2.154 75 K HA 0.708 4.717 4.320 -0.519 0.000 0.264 75 K C -0.306 176.037 176.600 -0.428 0.000 1.008 75 K CA -0.281 55.814 56.287 -0.319 0.000 0.937 75 K CB 1.468 33.736 32.500 -0.385 0.000 1.002 75 K HN 0.602 nan 8.250 nan 0.000 0.469 76 V N 4.978 124.540 119.914 -0.587 0.000 2.525 76 V HA 0.466 4.274 4.120 -0.519 0.000 0.299 76 V C -1.117 174.665 176.094 -0.520 0.000 1.034 76 V CA -0.757 61.306 62.300 -0.395 0.000 0.863 76 V CB 0.760 32.497 31.823 -0.144 0.000 0.999 76 V HN 0.573 nan 8.190 nan 0.000 0.423 77 F N 3.310 123.260 119.950 0.000 0.000 2.541 77 F HA 0.623 4.839 4.527 -0.518 0.000 0.331 77 F C 0.024 175.803 175.800 -0.034 0.000 1.057 77 F CA -1.116 56.880 58.000 -0.007 0.000 0.975 77 F CB 1.431 40.434 39.000 0.005 0.000 1.246 77 F HN 0.246 nan 8.300 nan 0.000 0.484 78 L N 3.529 124.820 121.223 0.114 0.000 2.265 78 L HA 0.690 4.718 4.340 -0.519 0.000 0.288 78 L C -0.771 176.101 176.870 0.003 0.000 1.058 78 L CA -0.686 54.089 54.840 -0.109 0.000 0.809 78 L CB 0.821 42.716 42.059 -0.273 0.000 1.179 78 L HN 0.618 nan 8.230 nan 0.000 0.429 79 V N 2.797 122.735 119.914 0.040 0.000 3.074 79 V HA 0.667 4.475 4.120 -0.519 0.000 0.314 79 V C -0.808 175.400 176.094 0.190 0.000 1.117 79 V CA -1.072 61.315 62.300 0.145 0.000 1.014 79 V CB 2.002 33.964 31.823 0.231 0.000 1.057 79 V HN 0.890 nan 8.190 nan 0.000 0.438 80 R N 1.778 122.409 120.500 0.219 0.000 2.409 80 R HA 0.479 4.507 4.340 -0.519 0.000 0.313 80 R C -0.461 175.973 176.300 0.224 0.000 0.953 80 R CA -0.672 55.544 56.100 0.192 0.000 0.849 80 R CB 1.573 31.928 30.300 0.092 0.000 1.171 80 R HN 0.963 nan 8.270 nan 0.000 0.458 81 K N 2.908 123.470 120.400 0.271 0.000 2.451 81 K HA 0.026 4.034 4.320 -0.519 0.000 0.280 81 K C 0.826 177.359 176.600 -0.112 0.000 1.020 81 K CA 0.008 56.277 56.287 -0.029 0.000 1.008 81 K CB 0.920 33.460 32.500 0.067 0.000 0.917 81 K HN 0.535 nan 8.250 nan 0.000 0.478 82 V N 0.029 119.798 119.914 -0.241 0.000 3.621 82 V HA 0.121 3.930 4.120 -0.519 0.000 0.285 82 V C 0.270 176.225 176.094 -0.232 0.000 1.346 82 V CA 0.311 62.504 62.300 -0.177 0.000 1.104 82 V CB -0.256 31.481 31.823 -0.142 0.000 0.913 82 V HN 0.788 nan 8.190 nan 0.000 0.432 83 T N -1.197 113.160 114.554 -0.328 0.000 2.885 83 T HA 0.662 4.701 4.350 -0.519 0.000 0.285 83 T C -0.115 174.438 174.700 -0.244 0.000 1.019 83 T CA -0.774 61.124 62.100 -0.337 0.000 1.010 83 T CB 2.177 70.708 68.868 -0.561 0.000 1.022 83 T HN 0.389 nan 8.240 nan 0.000 0.466 84 R N 2.034 122.422 120.500 -0.187 0.000 2.827 84 R HA 0.233 4.261 4.340 -0.519 0.000 0.269 84 R C -1.182 175.056 176.300 -0.104 0.000 1.048 84 R CA -1.258 54.765 56.100 -0.128 0.000 1.173 84 R CB 0.119 30.360 30.300 -0.097 0.000 1.070 84 R HN 0.571 nan 8.270 nan 0.000 0.498 85 P HA -0.025 nan 4.420 nan 0.000 0.245 85 P C -0.624 176.595 177.300 -0.135 0.000 1.206 85 P CA 0.754 63.816 63.100 -0.063 0.000 0.781 85 P CB 0.318 32.008 31.700 -0.018 0.000 0.994 86 D N -0.245 120.038 120.400 -0.194 0.000 2.615 86 D HA 0.025 4.354 4.640 -0.519 0.000 0.236 86 D C 0.086 176.144 176.300 -0.403 0.000 1.233 86 D CA -0.411 53.257 54.000 -0.553 0.000 0.829 86 D CB -0.564 39.971 40.800 -0.442 0.000 1.024 86 D HN 0.010 nan 8.370 nan 0.000 0.490 87 S N -0.892 114.691 115.700 -0.195 0.000 2.552 87 S HA 0.388 4.547 4.470 -0.519 0.000 0.289 87 S C 1.530 176.135 174.600 0.009 0.000 1.304 87 S CA 0.206 58.349 58.200 -0.094 0.000 1.063 87 S CB 1.043 64.191 63.200 -0.087 0.000 0.848 87 S HN 0.728 nan 8.310 nan 0.000 0.499 88 G N 1.434 110.266 108.800 0.054 0.000 2.217 88 G HA2 -0.228 3.420 3.960 -0.519 0.000 0.246 88 G HA3 -0.228 3.420 3.960 -0.519 0.000 0.246 88 G C 0.017 175.023 174.900 0.176 0.000 0.990 88 G CA 0.132 45.297 45.100 0.108 0.000 0.627 88 G HN 0.961 nan 8.290 nan 0.000 0.522 89 H N 0.393 119.448 119.070 -0.025 0.000 2.764 89 H HA 0.443 4.687 4.556 -0.519 0.000 0.341 89 H C 0.647 175.831 175.328 -0.241 0.000 1.072 89 H CA -0.293 55.664 56.048 -0.152 0.000 1.444 89 H CB 0.838 30.470 29.762 -0.215 0.000 1.458 89 H HN 0.174 nan 8.280 nan 0.000 0.572 90 L N 4.141 125.259 121.223 -0.175 0.000 2.350 90 L HA 0.285 4.314 4.340 -0.519 0.000 0.275 90 L C -0.678 176.032 176.870 -0.267 0.000 1.099 90 L CA -0.112 54.664 54.840 -0.106 0.000 0.808 90 L CB 0.395 42.488 42.059 0.056 0.000 1.149 90 L HN 0.583 nan 8.230 nan 0.000 0.442 91 Y N 0.365 120.760 120.300 0.158 0.000 2.677 91 Y HA 0.660 4.898 4.550 -0.520 0.000 0.334 91 Y C -0.173 175.787 175.900 0.099 0.000 1.154 91 Y CA -1.124 57.087 58.100 0.184 0.000 1.070 91 Y CB 1.954 40.537 38.460 0.205 0.000 1.294 91 Y HN 0.501 nan 8.280 nan 0.000 0.475 92 A N 2.045 125.076 122.820 0.352 0.000 2.303 92 A HA 0.681 4.689 4.320 -0.519 0.000 0.320 92 A C -1.016 176.669 177.584 0.168 0.000 1.192 92 A CA -0.612 51.555 52.037 0.217 0.000 0.821 92 A CB 0.606 19.764 19.000 0.263 0.000 1.188 92 A HN 0.757 nan 8.150 nan 0.000 0.492 93 M N 3.640 123.325 119.600 0.141 0.000 2.101 93 M HA 0.389 4.557 4.480 -0.519 0.000 0.340 93 M C -0.531 175.845 176.300 0.126 0.000 1.057 93 M CA -0.330 55.029 55.300 0.098 0.000 0.984 93 M CB 0.721 33.373 32.600 0.085 0.000 1.560 93 M HN 0.652 nan 8.290 nan 0.000 0.435 94 K N 5.452 125.869 120.400 0.027 0.000 2.240 94 K HA 0.489 4.497 4.320 -0.519 0.000 0.271 94 K C -1.132 175.418 176.600 -0.083 0.000 1.018 94 K CA -0.681 55.593 56.287 -0.022 0.000 0.874 94 K CB 1.003 33.477 32.500 -0.043 0.000 1.098 94 K HN 0.652 nan 8.250 nan 0.000 0.458 95 V N 3.621 123.490 119.914 -0.076 0.000 2.394 95 V HA 0.500 4.308 4.120 -0.519 0.000 0.282 95 V C -0.621 175.366 176.094 -0.178 0.000 1.031 95 V CA -0.848 61.314 62.300 -0.230 0.000 0.881 95 V CB 0.842 32.579 31.823 -0.143 0.000 0.982 95 V HN 0.611 nan 8.190 nan 0.000 0.451 96 L N 4.748 125.838 121.223 -0.221 0.000 2.305 96 L HA 0.552 4.580 4.340 -0.519 0.000 0.284 96 L C 1.036 177.835 176.870 -0.120 0.000 1.013 96 L CA -0.581 54.184 54.840 -0.125 0.000 0.819 96 L CB 1.873 43.871 42.059 -0.102 0.000 1.227 96 L HN 0.676 nan 8.230 nan 0.000 0.417 97 K N 1.595 121.952 120.400 -0.071 0.000 2.504 97 K HA 0.021 4.030 4.320 -0.519 0.000 0.195 97 K C 0.488 177.069 176.600 -0.033 0.000 1.036 97 K CA 0.596 56.852 56.287 -0.052 0.000 0.984 97 K CB 0.251 32.733 32.500 -0.030 0.000 0.788 97 K HN 0.535 nan 8.250 nan 0.000 0.488 98 K N 0.238 120.620 120.400 -0.029 0.000 2.772 98 K HA 0.555 4.563 4.320 -0.519 0.000 0.312 98 K C -0.368 176.216 176.600 -0.026 0.000 0.981 98 K CA -0.600 55.676 56.287 -0.017 0.000 1.289 98 K CB 0.641 33.139 32.500 -0.003 0.000 1.516 98 K HN -0.062 nan 8.250 nan 0.000 0.674 99 A N 0.104 122.910 122.820 -0.023 0.000 2.594 99 A HA 0.534 4.542 4.320 -0.519 0.000 0.296 99 A C -0.691 176.880 177.584 -0.022 0.000 1.056 99 A CA -0.063 51.960 52.037 -0.022 0.000 0.693 99 A CB 1.358 20.353 19.000 -0.009 0.000 1.278 99 A HN 0.725 nan 8.150 nan 0.000 0.408 100 T N -0.893 113.647 114.554 -0.022 0.000 2.659 100 T HA 0.716 4.755 4.350 -0.519 0.000 0.278 100 T C -1.707 172.985 174.700 -0.012 0.000 1.603 100 T CA 0.261 62.349 62.100 -0.021 0.000 1.012 100 T CB 0.326 69.172 68.868 -0.037 0.000 1.987 100 T HN 2.489 nan 8.240 nan 0.000 0.429 101 L N 0.313 121.528 121.223 -0.013 0.000 4.947 101 L HA 0.599 4.628 4.340 -0.519 0.000 0.215 101 L C -1.871 174.999 176.870 0.000 0.000 1.054 101 L CA -0.136 54.703 54.840 -0.002 0.000 0.871 101 L CB 0.966 43.035 42.059 0.016 0.000 1.344 101 L HN 1.455 nan 8.230 nan 0.000 0.273 102 K N 1.290 121.693 120.400 0.005 0.000 2.712 102 K HA 0.731 4.739 4.320 -0.519 0.000 0.274 102 K C -2.138 174.467 176.600 0.010 0.000 1.025 102 K CA 0.179 56.469 56.287 0.006 0.000 0.904 102 K CB 1.427 33.926 32.500 -0.002 0.000 1.392 102 K HN 0.789 nan 8.250 nan 0.000 0.392 116 L N 2.397 123.636 121.223 0.028 0.000 2.500 116 L HA 0.389 4.418 4.340 -0.519 0.000 0.272 116 L C 1.238 178.174 176.870 0.110 0.000 1.149 116 L CA 0.921 55.796 54.840 0.058 0.000 0.897 116 L CB 1.253 43.356 42.059 0.073 0.000 1.178 116 L HN 0.440 nan 8.230 nan 0.000 0.473 117 A N 3.449 126.290 122.820 0.035 0.000 2.303 117 A HA 0.131 4.139 4.320 -0.519 0.000 0.217 117 A C 0.570 178.217 177.584 0.104 0.000 1.205 117 A CA 0.175 52.194 52.037 -0.030 0.000 0.875 117 A CB -0.274 18.642 19.000 -0.139 0.000 0.910 117 A HN 0.745 nan 8.150 nan 0.000 0.501 118 D N 0.571 121.037 120.400 0.110 0.000 2.499 118 D HA 0.424 4.752 4.640 -0.519 0.000 0.225 118 D C -1.086 175.288 176.300 0.123 0.000 1.124 118 D CA 0.048 54.104 54.000 0.094 0.000 0.938 118 D CB 0.611 41.435 40.800 0.041 0.000 1.014 118 D HN -0.056 nan 8.370 nan 0.000 0.517 119 V N 4.051 124.065 119.914 0.166 0.000 2.448 119 V HA 0.349 4.158 4.120 -0.519 0.000 0.295 119 V C 0.086 176.228 176.094 0.081 0.000 1.025 119 V CA -1.094 61.287 62.300 0.135 0.000 0.859 119 V CB 1.654 33.514 31.823 0.062 0.000 0.988 119 V HN 0.489 nan 8.190 nan 0.000 0.431 120 N N 4.521 123.271 118.700 0.083 0.000 2.500 120 N HA 0.280 4.708 4.740 -0.519 0.000 0.236 120 N C -1.005 174.456 175.510 -0.081 0.000 1.022 120 N CA -0.007 53.043 53.050 0.001 0.000 0.935 120 N CB 0.224 38.717 38.487 0.010 0.000 1.147 120 N HN 0.907 nan 8.380 nan 0.000 0.512 121 H N 3.827 122.730 119.070 -0.280 0.000 3.112 121 H HA 0.207 4.451 4.556 -0.520 0.000 0.347 121 H C -2.225 172.864 175.328 -0.399 0.000 1.188 121 H CA -0.850 54.942 56.048 -0.428 0.000 1.240 121 H CB 2.457 31.813 29.762 -0.676 0.000 1.920 121 H HN 0.261 nan 8.280 nan 0.000 0.535 122 P HA -0.079 nan 4.420 nan 0.000 0.221 122 P C 0.600 177.502 177.300 -0.662 0.000 1.145 122 P CA 1.200 63.746 63.100 -0.923 0.000 0.795 122 P CB 0.055 30.845 31.700 -1.516 0.000 0.775 123 F N -0.605 119.399 119.950 0.090 0.000 2.708 123 F HA 0.228 4.449 4.527 -0.510 0.000 0.300 123 F C 0.391 176.228 175.800 0.060 0.000 1.118 123 F CA -0.633 57.441 58.000 0.123 0.000 1.307 123 F CB 0.804 39.903 39.000 0.165 0.000 0.986 123 F HN -0.366 nan 8.300 nan 0.000 0.522 124 V N 0.745 120.741 119.914 0.137 0.000 2.638 124 V HA 0.203 4.011 4.120 -0.519 0.000 0.306 124 V C -0.149 175.997 176.094 0.087 0.000 1.052 124 V CA -1.314 60.980 62.300 -0.010 0.000 0.885 124 V CB 2.333 34.017 31.823 -0.233 0.000 0.999 124 V HN -0.138 nan 8.190 nan 0.000 0.424 125 V N 5.218 125.250 119.914 0.198 0.000 2.584 125 V HA 0.097 3.905 4.120 -0.519 0.000 0.303 125 V C 0.543 176.777 176.094 0.232 0.000 1.035 125 V CA 0.485 62.931 62.300 0.242 0.000 1.172 125 V CB 0.747 32.743 31.823 0.288 0.000 0.896 125 V HN 0.947 nan 8.190 nan 0.000 0.486 126 K N 5.412 125.911 120.400 0.164 0.000 2.144 126 K HA 0.412 4.420 4.320 -0.519 0.000 0.270 126 K C -0.815 175.821 176.600 0.060 0.000 1.005 126 K CA -0.845 55.479 56.287 0.062 0.000 0.932 126 K CB 1.276 33.734 32.500 -0.069 0.000 1.021 126 K HN 0.642 nan 8.250 nan 0.000 0.462 127 L N 5.039 126.250 121.223 -0.021 0.000 2.264 127 L HA 0.220 4.249 4.340 -0.519 0.000 0.289 127 L C 0.546 177.321 176.870 -0.158 0.000 1.044 127 L CA 0.256 55.095 54.840 -0.002 0.000 0.807 127 L CB 0.839 42.904 42.059 0.010 0.000 1.192 127 L HN 0.784 nan 8.230 nan 0.000 0.425 128 H N 4.339 123.370 119.070 -0.064 0.000 2.439 128 H HA 0.178 4.422 4.556 -0.520 0.000 0.299 128 H C -0.561 174.440 175.328 -0.545 0.000 1.033 128 H CA 0.741 56.607 56.048 -0.303 0.000 1.348 128 H CB 0.531 30.090 29.762 -0.337 0.000 1.449 128 H HN 0.477 nan 8.280 nan 0.000 0.544 129 Y N -0.667 119.715 120.300 0.138 0.000 2.581 129 Y HA 0.586 4.824 4.550 -0.519 0.000 0.345 129 Y C -0.626 175.346 175.900 0.119 0.000 1.036 129 Y CA -1.223 56.983 58.100 0.177 0.000 1.042 129 Y CB 2.202 40.851 38.460 0.314 0.000 1.289 129 Y HN 0.028 nan 8.280 nan 0.000 0.471 130 A N 2.427 125.460 122.820 0.354 0.000 2.509 130 A HA 0.740 4.749 4.320 -0.519 0.000 0.282 130 A C -1.896 175.836 177.584 0.248 0.000 1.054 130 A CA -0.571 51.545 52.037 0.132 0.000 0.820 130 A CB 0.055 19.098 19.000 0.070 0.000 1.333 130 A HN 0.704 nan 8.150 nan 0.000 0.409 131 F N -0.254 119.756 119.950 0.100 0.000 2.596 131 F HA 0.714 4.929 4.527 -0.519 0.000 0.311 131 F C -0.552 175.317 175.800 0.115 0.000 1.116 131 F CA -0.775 57.269 58.000 0.073 0.000 0.957 131 F CB 1.855 40.865 39.000 0.017 0.000 1.250 131 F HN 0.482 nan 8.300 nan 0.000 0.444 132 Q N 2.366 122.295 119.800 0.216 0.000 2.430 132 Q HA 0.474 4.502 4.340 -0.519 0.000 0.245 132 Q C -1.281 174.846 176.000 0.213 0.000 1.021 132 Q CA -0.304 55.601 55.803 0.171 0.000 0.867 132 Q CB 1.296 30.090 28.738 0.093 0.000 1.210 132 Q HN 0.865 nan 8.270 nan 0.000 0.487 133 T N 3.931 118.661 114.554 0.293 0.000 2.809 133 T HA 0.191 4.229 4.350 -0.519 0.000 0.296 133 T C -0.718 174.107 174.700 0.208 0.000 1.015 133 T CA -0.378 61.849 62.100 0.212 0.000 0.954 133 T CB 0.803 69.760 68.868 0.148 0.000 0.950 133 T HN 0.795 nan 8.240 nan 0.000 0.450 134 E N 1.983 122.258 120.200 0.124 0.000 2.264 134 E HA -0.213 3.825 4.350 -0.519 0.000 0.223 134 E C 1.138 177.791 176.600 0.088 0.000 1.220 134 E CA 0.737 57.194 56.400 0.097 0.000 0.692 134 E CB -1.338 28.421 29.700 0.098 0.000 1.203 134 E HN 1.213 nan 8.360 nan 0.000 0.384 135 G N 0.547 109.389 108.800 0.069 0.000 3.444 135 G HA2 -0.447 3.201 3.960 -0.519 0.000 0.222 135 G HA3 -0.447 3.201 3.960 -0.519 0.000 0.222 135 G C 0.276 175.191 174.900 0.026 0.000 1.358 135 G CA 0.741 45.866 45.100 0.041 0.000 0.880 135 G HN 0.547 nan 8.290 nan 0.000 0.555 136 K N 0.936 121.348 120.400 0.021 0.000 2.154 136 K HA 0.713 4.721 4.320 -0.519 0.000 0.264 136 K C -0.465 176.095 176.600 -0.067 0.000 1.008 136 K CA -0.822 55.422 56.287 -0.070 0.000 0.937 136 K CB 2.103 34.495 32.500 -0.179 0.000 1.002 136 K HN 0.498 nan 8.250 nan 0.000 0.469 137 L N 2.780 123.911 121.223 -0.155 0.000 2.295 137 L HA 0.339 4.367 4.340 -0.519 0.000 0.285 137 L C -1.623 175.069 176.870 -0.297 0.000 1.035 137 L CA -0.538 54.225 54.840 -0.129 0.000 0.806 137 L CB 0.444 42.443 42.059 -0.100 0.000 1.214 137 L HN 0.528 nan 8.230 nan 0.000 0.426 138 Y N 5.602 125.646 120.300 -0.426 0.000 2.331 138 Y HA 0.573 4.811 4.550 -0.519 0.000 0.338 138 Y C -0.405 175.138 175.900 -0.594 0.000 0.992 138 Y CA -0.566 57.178 58.100 -0.594 0.000 1.121 138 Y CB 1.294 39.129 38.460 -1.042 0.000 1.184 138 Y HN 0.397 nan 8.280 nan 0.000 0.469 139 L N 5.288 126.377 121.223 -0.222 0.000 2.325 139 L HA 0.490 4.518 4.340 -0.519 0.000 0.281 139 L C -0.911 175.909 176.870 -0.082 0.000 1.004 139 L CA -0.738 54.019 54.840 -0.139 0.000 0.823 139 L CB 1.323 43.322 42.059 -0.099 0.000 1.236 139 L HN 0.485 nan 8.230 nan 0.000 0.415 140 I N 5.343 125.902 120.570 -0.019 0.000 2.306 140 I HA 0.403 4.261 4.170 -0.519 0.000 0.288 140 I C 0.056 176.266 176.117 0.155 0.000 1.036 140 I CA -0.126 61.186 61.300 0.020 0.000 1.221 140 I CB 0.877 38.899 38.000 0.036 0.000 1.385 140 I HN 0.486 nan 8.210 nan 0.000 0.472 141 L N 3.912 125.266 121.223 0.218 0.000 2.298 141 L HA 0.550 4.578 4.340 -0.519 0.000 0.268 141 L C 0.373 177.535 176.870 0.487 0.000 1.010 141 L CA -1.144 53.898 54.840 0.336 0.000 0.812 141 L CB 1.033 43.224 42.059 0.220 0.000 1.331 141 L HN 0.362 nan 8.230 nan 0.000 0.450 142 D N 0.678 121.376 120.400 0.497 0.000 2.449 142 D HA 0.042 4.370 4.640 -0.519 0.000 0.236 142 D C -0.839 175.704 176.300 0.404 0.000 1.149 142 D CA 0.548 54.818 54.000 0.450 0.000 0.878 142 D CB 0.857 41.864 40.800 0.344 0.000 1.198 142 D HN 0.279 nan 8.370 nan 0.000 0.446 143 F N 2.870 122.924 119.950 0.174 0.000 2.385 143 F HA 0.225 4.441 4.527 -0.518 0.000 0.360 143 F C -0.728 175.137 175.800 0.109 0.000 1.122 143 F CA -1.131 56.947 58.000 0.130 0.000 1.090 143 F CB 0.565 39.615 39.000 0.082 0.000 1.150 143 F HN -0.014 nan 8.300 nan 0.000 0.472 144 L N 7.844 128.974 121.223 -0.155 0.000 2.270 144 L HA 0.272 4.300 4.340 -0.519 0.000 0.286 144 L C 1.108 177.655 176.870 -0.539 0.000 1.059 144 L CA -0.153 54.528 54.840 -0.264 0.000 0.839 144 L CB 0.830 42.888 42.059 -0.002 0.000 1.221 144 L HN 0.812 nan 8.230 nan 0.000 0.431 145 R N 2.715 122.768 120.500 -0.746 0.000 2.103 145 R HA -0.155 3.873 4.340 -0.519 0.000 0.242 145 R C 2.068 178.268 176.300 -0.166 0.000 1.142 145 R CA 1.543 57.302 56.100 -0.568 0.000 0.960 145 R CB -0.552 29.537 30.300 -0.352 0.000 0.858 145 R HN 0.805 nan 8.270 nan 0.000 0.439 146 G N -1.054 107.702 108.800 -0.073 0.000 2.559 146 G HA2 0.190 3.838 3.960 -0.519 0.000 0.216 146 G HA3 0.190 3.838 3.960 -0.519 0.000 0.216 146 G C 0.669 175.624 174.900 0.092 0.000 1.126 146 G CA 0.619 45.747 45.100 0.047 0.000 0.778 146 G HN 0.668 nan 8.290 nan 0.000 0.543 147 G N 0.213 109.057 108.800 0.073 0.000 2.681 147 G HA2 0.013 3.662 3.960 -0.519 0.000 0.220 147 G HA3 0.013 3.662 3.960 -0.519 0.000 0.220 147 G C -0.378 174.587 174.900 0.107 0.000 1.353 147 G CA 0.088 45.254 45.100 0.110 0.000 0.872 147 G HN 0.956 nan 8.290 nan 0.000 0.557 148 D N -1.066 119.403 120.400 0.116 0.000 2.387 148 D HA 0.598 4.926 4.640 -0.519 0.000 0.255 148 D C 1.680 178.043 176.300 0.105 0.000 1.081 148 D CA -0.811 53.255 54.000 0.111 0.000 0.994 148 D CB 0.891 41.765 40.800 0.124 0.000 1.127 148 D HN 0.409 nan 8.370 nan 0.000 0.513 149 L N -0.401 120.870 121.223 0.079 0.000 2.291 149 L HA -0.015 4.014 4.340 -0.519 0.000 0.214 149 L C 1.811 178.759 176.870 0.129 0.000 1.120 149 L CA 0.513 55.392 54.840 0.065 0.000 0.799 149 L CB -0.365 41.694 42.059 0.002 0.000 0.925 149 L HN 0.467 nan 8.230 nan 0.000 0.446 150 F N 0.785 120.747 119.950 0.020 0.000 2.146 150 F HA -0.230 3.983 4.527 -0.523 0.000 0.298 150 F C 2.423 178.233 175.800 0.017 0.000 1.096 150 F CA 1.935 59.940 58.000 0.007 0.000 1.275 150 F CB -0.229 38.769 39.000 -0.004 0.000 1.008 150 F HN -0.072 nan 8.300 nan 0.000 0.480 151 T N 0.691 115.367 114.554 0.203 0.000 2.708 151 T HA -0.213 3.825 4.350 -0.519 0.000 0.266 151 T C 2.151 176.849 174.700 -0.002 0.000 1.037 151 T CA 1.567 63.733 62.100 0.109 0.000 1.146 151 T CB -0.359 68.597 68.868 0.148 0.000 0.865 151 T HN 0.234 nan 8.240 nan 0.000 0.435 152 R N 0.450 120.965 120.500 0.025 0.000 2.081 152 R HA 0.033 4.061 4.340 -0.519 0.000 0.235 152 R C 2.498 178.842 176.300 0.074 0.000 1.131 152 R CA 0.981 57.086 56.100 0.008 0.000 0.960 152 R CB -0.513 29.753 30.300 -0.056 0.000 0.856 152 R HN 0.351 nan 8.270 nan 0.000 0.436 153 L N 0.536 121.767 121.223 0.014 0.000 2.042 153 L HA -0.190 3.839 4.340 -0.519 0.000 0.210 153 L C 2.168 178.840 176.870 -0.329 0.000 1.076 153 L CA 1.637 56.272 54.840 -0.341 0.000 0.749 153 L CB -0.285 41.468 42.059 -0.511 0.000 0.893 153 L HN 0.278 nan 8.230 nan 0.000 0.432 154 S N -0.250 115.222 115.700 -0.380 0.000 2.370 154 S HA -0.212 3.947 4.470 -0.519 0.000 0.226 154 S C 1.829 176.332 174.600 -0.161 0.000 1.033 154 S CA 1.402 59.405 58.200 -0.327 0.000 1.011 154 S CB -0.081 62.909 63.200 -0.350 0.000 0.852 154 S HN 0.417 nan 8.310 nan 0.000 0.457 155 K N 0.795 121.133 120.400 -0.102 0.000 2.031 155 K HA 0.006 4.014 4.320 -0.519 0.000 0.205 155 K C 2.016 178.591 176.600 -0.040 0.000 1.049 155 K CA 0.980 57.237 56.287 -0.050 0.000 0.939 155 K CB -0.052 32.435 32.500 -0.022 0.000 0.717 155 K HN 0.281 nan 8.250 nan 0.000 0.438 156 E N 0.364 120.552 120.200 -0.020 0.000 2.285 156 E HA -0.055 3.983 4.350 -0.519 0.000 0.194 156 E C 1.111 177.685 176.600 -0.042 0.000 0.997 156 E CA 0.507 56.920 56.400 0.021 0.000 0.845 156 E CB 0.267 30.089 29.700 0.204 0.000 0.782 156 E HN 0.013 nan 8.360 nan 0.000 0.491 157 V N 0.418 120.258 119.914 -0.125 0.000 1.829 157 V HA -0.325 3.484 4.120 -0.519 0.000 0.077 157 V C 0.323 176.294 176.094 -0.205 0.000 0.722 157 V CA 1.909 64.113 62.300 -0.161 0.000 1.573 157 V CB -2.237 29.520 31.823 -0.110 0.000 1.665 157 V HN 0.602 nan 8.190 nan 0.000 0.866 158 M N -3.771 115.684 119.600 -0.242 0.000 2.781 158 M HA 0.512 4.680 4.480 -0.519 0.000 0.242 158 M C -1.938 174.351 176.300 -0.019 0.000 0.828 158 M CA -0.642 54.507 55.300 -0.252 0.000 0.850 158 M CB 0.613 33.133 32.600 -0.134 0.000 1.708 158 M HN -0.082 nan 8.290 nan 0.000 0.597 159 F N 1.113 121.063 119.950 0.000 0.000 2.483 159 F HA 0.774 4.984 4.527 -0.529 0.000 0.329 159 F C 1.090 176.908 175.800 0.030 0.000 1.064 159 F CA -0.450 57.562 58.000 0.021 0.000 0.986 159 F CB 1.654 40.704 39.000 0.084 0.000 1.218 159 F HN 0.752 nan 8.300 nan 0.000 0.484 160 T N -2.143 112.539 114.554 0.214 0.000 2.860 160 T HA 0.150 4.188 4.350 -0.519 0.000 0.299 160 T C 0.923 175.702 174.700 0.131 0.000 1.045 160 T CA -0.520 61.652 62.100 0.120 0.000 1.071 160 T CB 0.742 69.640 68.868 0.050 0.000 0.985 160 T HN 0.646 nan 8.240 nan 0.000 0.537 161 E N 0.273 120.540 120.200 0.111 0.000 2.160 161 E HA -0.207 3.831 4.350 -0.519 0.000 0.195 161 E C 1.995 178.628 176.600 0.056 0.000 0.991 161 E CA 1.346 57.825 56.400 0.132 0.000 0.810 161 E CB -0.041 29.732 29.700 0.122 0.000 0.742 161 E HN 0.925 nan 8.360 nan 0.000 0.466 162 E N 1.232 121.429 120.200 -0.006 0.000 2.038 162 E HA -0.235 3.804 4.350 -0.519 0.000 0.195 162 E C 1.406 177.966 176.600 -0.067 0.000 1.000 162 E CA 1.662 58.023 56.400 -0.065 0.000 0.803 162 E CB 0.091 29.743 29.700 -0.080 0.000 0.750 162 E HN 0.096 nan 8.360 nan 0.000 0.448 163 D N 0.080 120.435 120.400 -0.074 0.000 2.117 163 D HA -0.135 4.193 4.640 -0.519 0.000 0.197 163 D C 2.079 178.334 176.300 -0.075 0.000 0.987 163 D CA 1.033 54.916 54.000 -0.195 0.000 0.829 163 D CB -0.253 40.419 40.800 -0.213 0.000 0.961 163 D HN 0.107 nan 8.370 nan 0.000 0.460 164 V N 0.858 120.872 119.914 0.167 0.000 2.343 164 V HA -0.230 3.578 4.120 -0.519 0.000 0.247 164 V C 2.404 178.676 176.094 0.296 0.000 1.051 164 V CA 1.528 64.015 62.300 0.311 0.000 1.036 164 V CB -0.400 31.605 31.823 0.303 0.000 0.654 164 V HN 0.201 nan 8.190 nan 0.000 0.451 165 K N -0.390 120.148 120.400 0.229 0.000 2.032 165 K HA -0.246 3.762 4.320 -0.519 0.000 0.209 165 K C 2.180 178.899 176.600 0.198 0.000 1.048 165 K CA 2.121 58.516 56.287 0.180 0.000 0.927 165 K CB -0.324 32.052 32.500 -0.206 0.000 0.712 165 K HN 0.429 nan 8.250 nan 0.000 0.441 166 F N 0.643 120.551 119.950 -0.070 0.000 2.051 166 F HA -0.244 3.971 4.527 -0.521 0.000 0.296 166 F C 1.821 177.606 175.800 -0.025 0.000 1.122 166 F CA 1.609 59.528 58.000 -0.135 0.000 1.201 166 F CB -0.492 38.313 39.000 -0.325 0.000 0.978 166 F HN 0.069 nan 8.300 nan 0.000 0.472 167 Y N 0.389 120.710 120.300 0.034 0.000 2.128 167 Y HA -0.275 3.956 4.550 -0.531 0.000 0.284 167 Y C 2.425 178.304 175.900 -0.036 0.000 1.154 167 Y CA 1.236 59.292 58.100 -0.072 0.000 1.149 167 Y CB -0.486 38.044 38.460 0.116 0.000 0.976 167 Y HN 0.096 nan 8.280 nan 0.000 0.505 168 L N -0.820 120.575 121.223 0.287 0.000 2.141 168 L HA -0.198 3.830 4.340 -0.519 0.000 0.209 168 L C 2.688 179.857 176.870 0.499 0.000 1.094 168 L CA 0.735 55.781 54.840 0.343 0.000 0.763 168 L CB -0.695 41.575 42.059 0.352 0.000 0.908 168 L HN 0.231 nan 8.230 nan 0.000 0.437 169 A N 0.170 123.207 122.820 0.362 0.000 1.855 169 A HA -0.187 3.821 4.320 -0.519 0.000 0.215 169 A C 2.170 179.863 177.584 0.183 0.000 1.191 169 A CA 1.385 53.574 52.037 0.253 0.000 0.613 169 A CB -0.402 18.512 19.000 -0.144 0.000 0.829 169 A HN 0.404 nan 8.150 nan 0.000 0.442 170 E N -0.632 119.436 120.200 -0.220 0.000 2.153 170 E HA -0.197 3.841 4.350 -0.519 0.000 0.194 170 E C 1.910 178.371 176.600 -0.230 0.000 0.988 170 E CA 1.270 57.310 56.400 -0.601 0.000 0.811 170 E CB -0.274 28.623 29.700 -1.337 0.000 0.746 170 E HN 0.520 nan 8.360 nan 0.000 0.466 171 L N 0.919 122.154 121.223 0.020 0.000 2.109 171 L HA -0.011 4.018 4.340 -0.519 0.000 0.207 171 L C 2.210 179.254 176.870 0.290 0.000 1.086 171 L CA 1.732 56.684 54.840 0.186 0.000 0.760 171 L CB -0.552 41.681 42.059 0.289 0.000 0.910 171 L HN -0.014 nan 8.230 nan 0.000 0.437 172 A N -0.162 122.909 122.820 0.418 0.000 1.908 172 A HA -0.185 3.823 4.320 -0.519 0.000 0.218 172 A C 2.262 179.997 177.584 0.252 0.000 1.181 172 A CA 2.170 54.423 52.037 0.359 0.000 0.627 172 A CB -0.893 18.299 19.000 0.320 0.000 0.818 172 A HN 0.520 nan 8.150 nan 0.000 0.445 173 L N -1.035 120.377 121.223 0.315 0.000 2.027 173 L HA -0.083 3.945 4.340 -0.519 0.000 0.206 173 L C 2.890 179.859 176.870 0.165 0.000 1.074 173 L CA 1.076 56.127 54.840 0.351 0.000 0.745 173 L CB -0.983 41.472 42.059 0.661 0.000 0.898 173 L HN 0.495 nan 8.230 nan 0.000 0.433 174 G N 0.083 108.970 108.800 0.145 0.000 2.446 174 G HA2 -0.236 3.413 3.960 -0.519 0.000 0.217 174 G HA3 -0.236 3.413 3.960 -0.519 0.000 0.217 174 G C 1.661 176.396 174.900 -0.274 0.000 1.168 174 G CA 0.511 45.508 45.100 -0.171 0.000 0.771 174 G HN 0.177 nan 8.290 nan 0.000 0.551 175 L N 0.132 121.232 121.223 -0.205 0.000 1.994 175 L HA -0.092 3.936 4.340 -0.519 0.000 0.208 175 L C 2.652 179.182 176.870 -0.567 0.000 1.071 175 L CA 1.712 56.285 54.840 -0.445 0.000 0.745 175 L CB -0.327 41.416 42.059 -0.526 0.000 0.892 175 L HN 0.208 nan 8.230 nan 0.000 0.431 176 D N -1.047 119.234 120.400 -0.199 0.000 2.149 176 D HA -0.280 4.048 4.640 -0.519 0.000 0.198 176 D C 2.106 178.385 176.300 -0.034 0.000 0.990 176 D CA 1.269 55.276 54.000 0.011 0.000 0.839 176 D CB -0.063 40.824 40.800 0.144 0.000 0.948 176 D HN 0.353 nan 8.370 nan 0.000 0.460 177 H N 0.318 119.274 119.070 -0.190 0.000 2.293 177 H HA -0.079 4.164 4.556 -0.522 0.000 0.300 177 H C 2.369 177.584 175.328 -0.190 0.000 1.082 177 H CA 1.279 57.209 56.048 -0.196 0.000 1.308 177 H CB -0.300 29.207 29.762 -0.425 0.000 1.375 177 H HN 0.178 nan 8.280 nan 0.000 0.495 178 L N -0.110 120.945 121.223 -0.279 0.000 2.079 178 L HA -0.227 3.801 4.340 -0.519 0.000 0.210 178 L C 2.639 179.434 176.870 -0.125 0.000 1.081 178 L CA 1.484 56.159 54.840 -0.274 0.000 0.752 178 L CB -0.680 41.179 42.059 -0.333 0.000 0.896 178 L HN 0.448 nan 8.230 nan 0.000 0.433 179 H N -1.008 117.974 119.070 -0.147 0.000 2.387 179 H HA -0.142 4.100 4.556 -0.524 0.000 0.299 179 H C 2.548 177.783 175.328 -0.155 0.000 1.090 179 H CA 1.167 57.146 56.048 -0.116 0.000 1.332 179 H CB 0.148 29.878 29.762 -0.053 0.000 1.386 179 H HN 0.425 nan 8.280 nan 0.000 0.516 180 S N 0.803 116.471 115.700 -0.054 0.000 2.447 180 S HA -0.065 4.094 4.470 -0.519 0.000 0.233 180 S C 1.707 176.220 174.600 -0.144 0.000 1.006 180 S CA 0.639 58.772 58.200 -0.111 0.000 0.957 180 S CB -0.284 62.834 63.200 -0.137 0.000 0.773 180 S HN 0.334 nan 8.310 nan 0.000 0.507 181 L N 1.098 122.209 121.223 -0.188 0.000 2.611 181 L HA 0.349 4.378 4.340 -0.519 0.000 0.229 181 L C 1.698 178.518 176.870 -0.082 0.000 1.137 181 L CA 0.243 54.991 54.840 -0.152 0.000 0.901 181 L CB -0.674 41.268 42.059 -0.196 0.000 1.098 181 L HN 0.580 nan 8.230 nan 0.000 0.456 182 G N 0.990 109.750 108.800 -0.067 0.000 2.143 182 G HA2 -0.282 3.367 3.960 -0.519 0.000 0.248 182 G HA3 -0.282 3.367 3.960 -0.519 0.000 0.248 182 G C 0.206 175.097 174.900 -0.016 0.000 0.991 182 G CA -0.054 45.020 45.100 -0.045 0.000 0.689 182 G HN 0.332 nan 8.290 nan 0.000 0.522 183 I N 0.598 121.173 120.570 0.008 0.000 2.428 183 I HA 0.469 4.328 4.170 -0.519 0.000 0.296 183 I C 0.597 176.792 176.117 0.129 0.000 0.985 183 I CA -0.839 60.489 61.300 0.047 0.000 1.260 183 I CB 1.427 39.447 38.000 0.033 0.000 1.389 183 I HN -0.058 nan 8.210 nan 0.000 0.484 184 I N 6.175 126.811 120.570 0.110 0.000 2.359 184 I HA 0.146 4.005 4.170 -0.519 0.000 0.284 184 I C -0.305 175.944 176.117 0.220 0.000 1.018 184 I CA -0.536 60.854 61.300 0.150 0.000 1.173 184 I CB 0.855 38.846 38.000 -0.015 0.000 1.326 184 I HN 0.568 nan 8.210 nan 0.000 0.462 185 Y N 7.140 127.505 120.300 0.108 0.000 2.518 185 Y HA 0.021 4.257 4.550 -0.523 0.000 0.337 185 Y C 1.834 177.810 175.900 0.127 0.000 1.261 185 Y CA -0.189 57.968 58.100 0.095 0.000 1.856 185 Y CB -0.019 38.457 38.460 0.026 0.000 1.798 185 Y HN 0.622 nan 8.280 nan 0.000 0.440 186 R N 1.189 121.807 120.500 0.196 0.000 2.127 186 R HA -0.165 3.864 4.340 -0.519 0.000 0.238 186 R C -0.252 176.058 176.300 0.017 0.000 1.134 186 R CA 1.879 58.068 56.100 0.148 0.000 0.975 186 R CB 0.090 30.476 30.300 0.143 0.000 0.865 186 R HN 0.530 nan 8.270 nan 0.000 0.447 187 D N 1.041 121.360 120.400 -0.136 0.000 3.179 187 D HA 0.088 4.416 4.640 -0.519 0.000 0.267 187 D C -0.536 175.441 176.300 -0.538 0.000 1.348 187 D CA -0.086 53.781 54.000 -0.222 0.000 0.897 187 D CB 0.212 40.980 40.800 -0.054 0.000 1.062 187 D HN 0.221 nan 8.370 nan 0.000 0.494 188 L N 1.784 122.664 121.223 -0.572 0.000 2.360 188 L HA 0.246 4.275 4.340 -0.519 0.000 0.276 188 L C -0.013 176.630 176.870 -0.378 0.000 1.121 188 L CA 0.221 54.745 54.840 -0.527 0.000 0.845 188 L CB 0.020 41.946 42.059 -0.222 0.000 1.143 188 L HN 0.160 nan 8.230 nan 0.000 0.452 189 K N 3.354 123.533 120.400 -0.369 0.000 2.818 189 K HA 0.237 4.245 4.320 -0.519 0.000 0.287 189 K C -2.829 173.653 176.600 -0.196 0.000 1.061 189 K CA -1.143 54.787 56.287 -0.596 0.000 0.858 189 K CB 0.724 32.714 32.500 -0.850 0.000 1.456 189 K HN 0.075 nan 8.250 nan 0.000 0.364 190 P HA -0.221 nan 4.420 nan 0.000 0.217 190 P C 0.512 177.874 177.300 0.104 0.000 1.148 190 P CA 1.565 64.713 63.100 0.080 0.000 0.828 190 P CB 0.213 32.014 31.700 0.168 0.000 0.783 191 E N -0.127 120.103 120.200 0.050 0.000 2.160 191 E HA -0.120 3.919 4.350 -0.519 0.000 0.195 191 E C 1.413 178.028 176.600 0.026 0.000 0.991 191 E CA 0.943 57.346 56.400 0.004 0.000 0.810 191 E CB -0.620 28.974 29.700 -0.176 0.000 0.742 191 E HN 0.287 nan 8.360 nan 0.000 0.466 192 N N -0.011 118.705 118.700 0.025 0.000 2.268 192 N HA 0.142 4.571 4.740 -0.519 0.000 0.204 192 N C -0.602 175.015 175.510 0.178 0.000 1.124 192 N CA 0.217 53.329 53.050 0.104 0.000 0.838 192 N CB 0.618 39.170 38.487 0.109 0.000 0.994 192 N HN 0.147 nan 8.380 nan 0.000 0.489 193 I N 1.413 122.062 120.570 0.132 0.000 2.382 193 I HA 0.285 4.143 4.170 -0.519 0.000 0.286 193 I C -0.302 175.875 176.117 0.100 0.000 1.002 193 I CA -0.553 60.827 61.300 0.132 0.000 1.135 193 I CB 1.451 39.506 38.000 0.092 0.000 1.288 193 I HN -0.295 nan 8.210 nan 0.000 0.448 194 L N 6.535 127.830 121.223 0.120 0.000 2.352 194 L HA 0.588 4.616 4.340 -0.519 0.000 0.269 194 L C -0.516 176.417 176.870 0.106 0.000 1.034 194 L CA -0.701 54.205 54.840 0.110 0.000 0.806 194 L CB 1.452 43.588 42.059 0.127 0.000 1.244 194 L HN 0.393 nan 8.230 nan 0.000 0.447 195 L N 0.884 122.167 121.223 0.100 0.000 2.346 195 L HA 0.400 4.429 4.340 -0.519 0.000 0.276 195 L C -0.700 176.227 176.870 0.095 0.000 1.006 195 L CA -0.952 53.966 54.840 0.130 0.000 0.817 195 L CB 1.835 43.986 42.059 0.154 0.000 1.272 195 L HN 0.635 nan 8.230 nan 0.000 0.421 196 D N 0.239 120.715 120.400 0.125 0.000 2.478 196 D HA 0.014 4.342 4.640 -0.519 0.000 0.274 196 D C 0.720 177.039 176.300 0.031 0.000 1.234 196 D CA -0.495 53.539 54.000 0.057 0.000 1.069 196 D CB 0.631 41.493 40.800 0.104 0.000 1.113 196 D HN 0.557 nan 8.370 nan 0.000 0.571 197 E N -1.033 119.160 120.200 -0.012 0.000 2.204 197 E HA -0.181 3.858 4.350 -0.519 0.000 0.194 197 E C 1.402 177.997 176.600 -0.008 0.000 0.989 197 E CA 0.854 57.236 56.400 -0.030 0.000 0.824 197 E CB 0.117 29.788 29.700 -0.048 0.000 0.756 197 E HN 0.479 nan 8.360 nan 0.000 0.477 198 E N -1.525 118.712 120.200 0.061 0.000 2.299 198 E HA 0.015 4.053 4.350 -0.519 0.000 0.193 198 E C 1.066 177.668 176.600 0.004 0.000 0.998 198 E CA 0.487 56.931 56.400 0.073 0.000 0.851 198 E CB 0.537 30.384 29.700 0.246 0.000 0.795 198 E HN 0.395 nan 8.360 nan 0.000 0.492 199 G N 0.904 109.745 108.800 0.067 0.000 2.192 199 G HA2 -0.181 3.467 3.960 -0.519 0.000 0.193 199 G HA3 -0.181 3.467 3.960 -0.519 0.000 0.193 199 G C -0.169 174.856 174.900 0.209 0.000 0.999 199 G CA -0.230 44.918 45.100 0.080 0.000 0.659 199 G HN 0.276 nan 8.290 nan 0.000 0.503 200 H N 0.432 119.696 119.070 0.324 0.000 2.603 200 H HA 0.653 4.897 4.556 -0.520 0.000 0.370 200 H C 1.294 176.807 175.328 0.308 0.000 1.225 200 H CA 0.566 56.864 56.048 0.415 0.000 1.410 200 H CB 1.038 31.047 29.762 0.411 0.000 1.495 200 H HN 0.602 nan 8.280 nan 0.000 0.602 201 I N -1.041 119.736 120.570 0.345 0.000 2.793 201 I HA 0.636 4.494 4.170 -0.519 0.000 0.313 201 I C -0.781 175.500 176.117 0.275 0.000 0.998 201 I CA -1.128 60.301 61.300 0.216 0.000 1.140 201 I CB 1.543 39.593 38.000 0.083 0.000 1.327 201 I HN 0.220 nan 8.210 nan 0.000 0.491 202 K N 4.575 125.103 120.400 0.212 0.000 2.581 202 K HA 0.545 4.553 4.320 -0.519 0.000 0.249 202 K C -1.271 175.437 176.600 0.180 0.000 0.966 202 K CA -0.363 56.055 56.287 0.218 0.000 0.811 202 K CB 1.793 34.413 32.500 0.201 0.000 1.223 202 K HN 0.647 nan 8.250 nan 0.000 0.438 203 L N 1.899 123.204 121.223 0.137 0.000 2.380 203 L HA 0.507 4.535 4.340 -0.519 0.000 0.273 203 L C 0.608 177.623 176.870 0.242 0.000 1.138 203 L CA -0.324 54.590 54.840 0.123 0.000 0.832 203 L CB 1.245 43.210 42.059 -0.156 0.000 1.124 203 L HN 0.552 nan 8.230 nan 0.000 0.454 204 T N 0.113 114.889 114.554 0.371 0.000 2.865 204 T HA 0.269 4.307 4.350 -0.519 0.000 0.294 204 T C -0.679 174.266 174.700 0.409 0.000 1.119 204 T CA -0.279 62.066 62.100 0.408 0.000 1.007 204 T CB 1.323 70.340 68.868 0.247 0.000 1.225 204 T HN 0.738 nan 8.240 nan 0.000 0.515 205 D N 0.909 121.387 120.400 0.130 0.000 2.828 205 D HA -0.127 4.201 4.640 -0.519 0.000 0.241 205 D C -0.567 175.870 176.300 0.227 0.000 1.142 205 D CA 1.280 55.330 54.000 0.084 0.000 0.755 205 D CB -1.331 39.586 40.800 0.195 0.000 1.014 205 D HN 0.430 nan 8.370 nan 0.000 0.420 206 F N -2.113 117.906 119.950 0.115 0.000 2.835 206 F HA 0.898 5.114 4.527 -0.519 0.000 0.373 206 F C 1.573 177.366 175.800 -0.012 0.000 1.209 206 F CA 0.130 58.190 58.000 0.098 0.000 1.082 206 F CB 0.774 39.687 39.000 -0.146 0.000 1.472 206 F HN 0.080 nan 8.300 nan 0.000 0.519 207 G N 0.092 109.087 108.800 0.324 0.000 2.882 207 G HA2 -0.148 3.500 3.960 -0.519 0.000 0.198 207 G HA3 -0.148 3.500 3.960 -0.519 0.000 0.198 207 G C -0.350 174.585 174.900 0.058 0.000 1.977 207 G CA -0.366 44.816 45.100 0.137 0.000 1.541 207 G HN 0.825 nan 8.290 nan 0.000 0.567 208 L N 2.282 123.498 121.223 -0.013 0.000 2.747 208 L HA 0.050 4.078 4.340 -0.519 0.000 0.286 208 L C 1.548 178.415 176.870 -0.006 0.000 1.216 208 L CA 0.862 55.687 54.840 -0.026 0.000 0.930 208 L CB 0.709 42.745 42.059 -0.038 0.000 1.216 208 L HN 0.468 nan 8.230 nan 0.000 0.486 209 S N 1.971 117.659 115.700 -0.020 0.000 2.541 209 S HA 0.005 4.163 4.470 -0.519 0.000 0.219 209 S C 0.667 175.238 174.600 -0.049 0.000 1.025 209 S CA 0.138 58.322 58.200 -0.027 0.000 0.917 209 S CB 0.177 63.365 63.200 -0.018 0.000 0.859 209 S HN 0.577 nan 8.310 nan 0.000 0.584 210 K N 3.202 123.579 120.400 -0.037 0.000 2.338 210 K HA 0.100 4.109 4.320 -0.519 0.000 0.290 210 K C -0.338 176.241 176.600 -0.036 0.000 1.069 210 K CA 0.094 56.361 56.287 -0.035 0.000 0.941 210 K CB 0.063 32.550 32.500 -0.023 0.000 1.023 210 K HN 0.479 nan 8.250 nan 0.000 0.477 225 T N 1.338 115.902 114.554 0.017 0.000 2.754 225 T HA 0.177 4.215 4.350 -0.519 0.000 0.282 225 T C 1.726 176.495 174.700 0.115 0.000 0.923 225 T CA 0.528 62.663 62.100 0.058 0.000 1.164 225 T CB 1.300 70.203 68.868 0.058 0.000 0.873 225 T HN 0.978 nan 8.240 nan 0.000 0.537 226 V N 3.716 123.681 119.914 0.085 0.000 2.332 226 V HA -0.198 3.610 4.120 -0.519 0.000 0.248 226 V C 2.122 178.288 176.094 0.120 0.000 1.055 226 V CA 2.015 64.360 62.300 0.075 0.000 1.038 226 V CB -0.358 31.488 31.823 0.039 0.000 0.651 226 V HN 0.854 nan 8.190 nan 0.000 0.450 227 E N -0.769 119.528 120.200 0.161 0.000 2.267 227 E HA -0.203 3.836 4.350 -0.519 0.000 0.197 227 E C 1.572 178.261 176.600 0.148 0.000 0.998 227 E CA 1.600 58.094 56.400 0.157 0.000 0.830 227 E CB -0.266 29.527 29.700 0.155 0.000 0.751 227 E HN 0.869 nan 8.360 nan 0.000 0.491 228 Y N -0.854 119.540 120.300 0.156 0.000 2.458 228 Y HA 0.268 4.507 4.550 -0.519 0.000 0.256 228 Y C 0.392 176.431 175.900 0.232 0.000 1.159 228 Y CA -0.180 58.049 58.100 0.216 0.000 1.261 228 Y CB 0.268 38.813 38.460 0.142 0.000 1.119 228 Y HN -0.060 nan 8.280 nan 0.000 0.524 229 M N 0.879 120.608 119.600 0.215 0.000 2.188 229 M HA 0.296 4.464 4.480 -0.519 0.000 0.354 229 M C 0.560 176.742 176.300 -0.195 0.000 1.342 229 M CA -0.351 54.964 55.300 0.025 0.000 1.117 229 M CB 0.607 33.178 32.600 -0.049 0.000 1.670 229 M HN 0.170 nan 8.290 nan 0.000 0.466 230 A N 5.644 128.227 122.820 -0.396 0.000 2.406 230 A HA 0.280 4.289 4.320 -0.519 0.000 0.243 230 A C -1.781 175.305 177.584 -0.831 0.000 1.082 230 A CA -1.222 50.197 52.037 -1.029 0.000 0.786 230 A CB -0.363 18.301 19.000 -0.559 0.000 1.029 230 A HN 0.625 nan 8.150 nan 0.000 0.495 231 P HA -0.197 nan 4.420 nan 0.000 0.216 231 P C 1.225 178.287 177.300 -0.396 0.000 1.150 231 P CA 1.640 64.353 63.100 -0.644 0.000 0.837 231 P CB 0.093 31.395 31.700 -0.664 0.000 0.786 232 E N -0.320 119.665 120.200 -0.357 0.000 2.274 232 E HA -0.067 3.972 4.350 -0.519 0.000 0.194 232 E C 1.701 178.171 176.600 -0.217 0.000 0.996 232 E CA 1.055 57.318 56.400 -0.229 0.000 0.840 232 E CB -1.121 28.477 29.700 -0.169 0.000 0.772 232 E HN 0.127 nan 8.360 nan 0.000 0.491 233 V N 1.256 120.992 119.914 -0.295 0.000 2.535 233 V HA -0.136 3.673 4.120 -0.519 0.000 0.246 233 V C 2.577 178.557 176.094 -0.191 0.000 1.045 233 V CA 0.987 63.121 62.300 -0.277 0.000 1.058 233 V CB 0.023 31.605 31.823 -0.402 0.000 0.689 233 V HN 0.090 nan 8.190 nan 0.000 0.461 234 V N 0.482 120.266 119.914 -0.216 0.000 2.358 234 V HA -0.160 3.648 4.120 -0.519 0.000 0.246 234 V C 1.889 177.905 176.094 -0.131 0.000 1.047 234 V CA 1.814 64.016 62.300 -0.164 0.000 1.035 234 V CB -0.667 31.041 31.823 -0.193 0.000 0.658 234 V HN 0.521 nan 8.190 nan 0.000 0.452 235 N N 0.185 118.798 118.700 -0.145 0.000 2.370 235 N HA 0.045 4.473 4.740 -0.519 0.000 0.198 235 N C 0.466 175.926 175.510 -0.083 0.000 1.156 235 N CA 0.006 52.991 53.050 -0.108 0.000 0.839 235 N CB -0.105 38.313 38.487 -0.115 0.000 0.989 235 N HN 0.264 nan 8.380 nan 0.000 0.468 236 R N -0.124 120.328 120.500 -0.080 0.000 3.610 236 R HA -0.253 3.775 4.340 -0.519 0.000 0.274 236 R C 0.816 177.092 176.300 -0.039 0.000 1.123 236 R CA 0.528 56.598 56.100 -0.049 0.000 0.747 236 R CB -2.229 28.051 30.300 -0.032 0.000 1.149 236 R HN 0.542 nan 8.270 nan 0.000 0.471 237 Q N -0.013 119.753 119.800 -0.056 0.000 2.398 237 Q HA 0.128 4.157 4.340 -0.519 0.000 0.204 237 Q C 0.839 176.825 176.000 -0.023 0.000 0.932 237 Q CA 1.035 56.812 55.803 -0.043 0.000 0.916 237 Q CB 0.604 29.306 28.738 -0.060 0.000 1.024 237 Q HN 0.552 nan 8.270 nan 0.000 0.504 238 G N -1.132 107.659 108.800 -0.015 0.000 2.324 238 G HA2 0.114 3.762 3.960 -0.519 0.000 0.293 238 G HA3 0.114 3.762 3.960 -0.519 0.000 0.293 238 G C -1.793 173.154 174.900 0.078 0.000 1.297 238 G CA -0.766 44.351 45.100 0.028 0.000 0.853 238 G HN 0.274 nan 8.290 nan 0.000 0.535 239 H N -0.158 118.904 119.070 -0.014 0.000 2.980 239 H HA 0.466 4.710 4.556 -0.520 0.000 0.254 239 H C 0.374 175.708 175.328 0.010 0.000 1.406 239 H CA 0.085 56.129 56.048 -0.007 0.000 1.479 239 H CB -0.076 29.685 29.762 -0.002 0.000 2.097 239 H HN 0.813 nan 8.280 nan 0.000 0.658 240 S N 0.114 115.936 115.700 0.203 0.000 2.666 240 S HA 0.029 4.188 4.470 -0.519 0.000 0.279 240 S C 1.448 176.135 174.600 0.146 0.000 1.149 240 S CA 0.065 58.352 58.200 0.145 0.000 1.020 240 S CB 0.492 63.772 63.200 0.134 0.000 1.127 240 S HN 0.815 nan 8.310 nan 0.000 0.537 241 H N -1.059 117.960 119.070 -0.086 0.000 2.521 241 H HA 0.117 4.364 4.556 -0.517 0.000 0.286 241 H C 1.580 176.858 175.328 -0.084 0.000 1.034 241 H CA 1.180 57.050 56.048 -0.297 0.000 1.278 241 H CB -0.505 28.720 29.762 -0.896 0.000 1.386 241 H HN 0.367 nan 8.280 nan 0.000 0.567 242 S N 0.853 116.315 115.700 -0.396 0.000 2.382 242 S HA -0.167 3.991 4.470 -0.519 0.000 0.228 242 S C 2.466 177.114 174.600 0.081 0.000 1.027 242 S CA 0.854 58.965 58.200 -0.148 0.000 0.991 242 S CB -0.403 62.746 63.200 -0.083 0.000 0.823 242 S HN 0.746 nan 8.310 nan 0.000 0.469 243 A N 1.937 124.799 122.820 0.070 0.000 1.972 243 A HA -0.168 3.841 4.320 -0.519 0.000 0.219 243 A C 1.794 179.489 177.584 0.185 0.000 1.169 243 A CA 1.612 53.704 52.037 0.091 0.000 0.635 243 A CB -0.540 18.440 19.000 -0.034 0.000 0.810 243 A HN 0.329 nan 8.150 nan 0.000 0.446 244 D N -1.135 119.333 120.400 0.114 0.000 2.144 244 D HA -0.143 4.186 4.640 -0.519 0.000 0.200 244 D C 1.663 177.979 176.300 0.028 0.000 0.978 244 D CA 0.943 54.973 54.000 0.051 0.000 0.833 244 D CB -0.375 40.411 40.800 -0.023 0.000 0.961 244 D HN 0.770 nan 8.370 nan 0.000 0.470 245 W N 0.496 121.930 121.300 0.224 0.000 2.402 245 W HA -0.091 4.239 4.660 -0.549 0.000 0.286 245 W C 2.367 179.026 176.519 0.232 0.000 1.221 245 W CA -0.165 57.274 57.345 0.156 0.000 1.257 245 W CB -0.325 29.150 29.460 0.024 0.000 1.120 245 W HN 0.087 nan 8.180 nan 0.000 0.551 246 W N 1.136 122.604 121.300 0.280 0.000 2.378 246 W HA -0.191 4.200 4.660 -0.450 0.000 0.313 246 W C 1.893 178.580 176.519 0.281 0.000 1.197 246 W CA 2.118 59.609 57.345 0.243 0.000 1.304 246 W CB -0.966 28.612 29.460 0.195 0.000 1.148 246 W HN -0.267 nan 8.180 nan 0.000 0.494 247 S N 0.175 116.217 115.700 0.569 0.000 2.400 247 S HA -0.283 3.875 4.470 -0.519 0.000 0.232 247 S C 1.491 176.334 174.600 0.404 0.000 1.025 247 S CA 1.758 60.256 58.200 0.498 0.000 0.993 247 S CB -1.044 62.418 63.200 0.437 0.000 0.808 247 S HN 0.461 nan 8.310 nan 0.000 0.478 248 Y N 2.244 122.675 120.300 0.218 0.000 2.224 248 Y HA -0.055 4.160 4.550 -0.558 0.000 0.289 248 Y C 2.319 178.278 175.900 0.099 0.000 1.146 248 Y CA 1.256 59.476 58.100 0.201 0.000 1.182 248 Y CB -0.794 37.840 38.460 0.289 0.000 0.983 248 Y HN 0.226 nan 8.280 nan 0.000 0.524 249 G N -0.661 108.192 108.800 0.087 0.000 2.408 249 G HA2 -0.201 3.447 3.960 -0.519 0.000 0.217 249 G HA3 -0.201 3.447 3.960 -0.519 0.000 0.217 249 G C 1.635 176.435 174.900 -0.166 0.000 1.150 249 G CA 1.170 46.047 45.100 -0.371 0.000 0.776 249 G HN 0.350 nan 8.290 nan 0.000 0.542 250 V N 0.847 120.772 119.914 0.017 0.000 2.343 250 V HA -0.137 3.671 4.120 -0.519 0.000 0.247 250 V C 2.670 178.757 176.094 -0.010 0.000 1.051 250 V CA 1.608 63.892 62.300 -0.026 0.000 1.036 250 V CB -0.486 31.099 31.823 -0.397 0.000 0.654 250 V HN 0.366 nan 8.190 nan 0.000 0.451 251 L N -0.245 121.077 121.223 0.166 0.000 2.012 251 L HA -0.214 3.814 4.340 -0.519 0.000 0.210 251 L C 2.367 179.289 176.870 0.087 0.000 1.073 251 L CA 2.389 57.386 54.840 0.262 0.000 0.748 251 L CB -0.570 41.624 42.059 0.225 0.000 0.891 251 L HN 0.321 nan 8.230 nan 0.000 0.431 252 M N -1.734 117.843 119.600 -0.039 0.000 2.065 252 M HA -0.288 3.880 4.480 -0.519 0.000 0.259 252 M C 2.285 178.579 176.300 -0.011 0.000 1.069 252 M CA 2.348 57.595 55.300 -0.089 0.000 1.110 252 M CB -0.379 32.079 32.600 -0.237 0.000 1.328 252 M HN 0.358 nan 8.290 nan 0.000 0.405 253 F N 0.820 120.708 119.950 -0.103 0.000 2.095 253 F HA -0.264 3.919 4.527 -0.572 0.000 0.298 253 F C 2.385 178.137 175.800 -0.080 0.000 1.104 253 F CA 2.388 60.338 58.000 -0.083 0.000 1.232 253 F CB -0.287 38.691 39.000 -0.037 0.000 0.987 253 F HN 0.313 nan 8.300 nan 0.000 0.475 254 E N -0.180 120.134 120.200 0.190 0.000 2.106 254 E HA -0.226 3.812 4.350 -0.519 0.000 0.192 254 E C 2.219 178.778 176.600 -0.069 0.000 0.984 254 E CA 1.410 57.863 56.400 0.088 0.000 0.806 254 E CB -0.118 29.665 29.700 0.140 0.000 0.750 254 E HN 0.466 nan 8.360 nan 0.000 0.458 255 M N 0.119 119.677 119.600 -0.070 0.000 2.200 255 M HA -0.105 4.063 4.480 -0.519 0.000 0.265 255 M C 2.251 178.457 176.300 -0.157 0.000 1.066 255 M CA 1.039 56.223 55.300 -0.193 0.000 1.127 255 M CB -0.034 32.582 32.600 0.026 0.000 1.379 255 M HN 0.208 nan 8.290 nan 0.000 0.420 256 L N -0.488 120.681 121.223 -0.090 0.000 2.156 256 L HA -0.109 3.920 4.340 -0.519 0.000 0.208 256 L C 2.464 179.307 176.870 -0.045 0.000 1.095 256 L CA 1.485 56.289 54.840 -0.060 0.000 0.770 256 L CB -0.493 41.488 42.059 -0.131 0.000 0.914 256 L HN 0.451 nan 8.230 nan 0.000 0.439 257 T N -5.720 108.726 114.554 -0.181 0.000 2.959 257 T HA 0.263 4.302 4.350 -0.519 0.000 0.254 257 T C 1.430 176.084 174.700 -0.078 0.000 1.003 257 T CA 0.517 62.566 62.100 -0.084 0.000 0.950 257 T CB 1.004 69.636 68.868 -0.393 0.000 1.090 257 T HN 0.336 nan 8.240 nan 0.000 0.503 258 G N 1.471 110.194 108.800 -0.128 0.000 2.179 258 G HA2 -0.218 3.430 3.960 -0.519 0.000 0.260 258 G HA3 -0.218 3.430 3.960 -0.519 0.000 0.260 258 G C 0.216 175.080 174.900 -0.060 0.000 0.977 258 G CA 0.523 45.545 45.100 -0.130 0.000 0.641 258 G HN 1.540 nan 8.290 nan 0.000 0.533 259 S N -1.072 114.626 115.700 -0.005 0.000 2.661 259 S HA 0.839 4.997 4.470 -0.519 0.000 0.285 259 S C -0.389 174.322 174.600 0.185 0.000 1.138 259 S CA -1.061 57.182 58.200 0.072 0.000 0.855 259 S CB 2.352 65.600 63.200 0.080 0.000 1.136 259 S HN 0.664 nan 8.310 nan 0.000 0.484 260 L N 2.079 123.367 121.223 0.109 0.000 2.334 260 L HA 0.426 4.454 4.340 -0.519 0.000 0.277 260 L C -1.081 175.651 176.870 -0.229 0.000 1.075 260 L CA -2.176 52.662 54.840 -0.002 0.000 0.804 260 L CB 1.303 43.343 42.059 -0.031 0.000 1.174 260 L HN 0.618 nan 8.230 nan 0.000 0.438 261 P HA -0.129 nan 4.420 nan 0.000 0.216 261 P C -0.115 176.383 177.300 -1.337 0.000 1.153 261 P CA 1.342 63.460 63.100 -1.638 0.000 0.844 261 P CB 0.183 30.480 31.700 -2.339 0.000 0.787 262 F N 0.037 119.767 119.950 -0.367 0.000 2.496 262 F HA 0.559 4.770 4.527 -0.528 0.000 0.341 262 F C 0.335 176.066 175.800 -0.116 0.000 1.134 262 F CA -0.641 57.234 58.000 -0.209 0.000 0.968 262 F CB 1.983 40.883 39.000 -0.167 0.000 1.205 262 F HN -0.178 nan 8.300 nan 0.000 0.436 263 Q N 2.110 121.936 119.800 0.043 0.000 2.295 263 Q HA 0.634 4.662 4.340 -0.519 0.000 0.268 263 Q C -0.908 175.110 176.000 0.031 0.000 1.010 263 Q CA -0.544 55.282 55.803 0.039 0.000 0.856 263 Q CB 2.508 31.258 28.738 0.020 0.000 1.349 263 Q HN 0.871 nan 8.270 nan 0.000 0.412 264 G N 1.443 110.262 108.800 0.032 0.000 2.938 264 G HA2 0.302 3.951 3.960 -0.519 0.000 0.258 264 G HA3 0.302 3.951 3.960 -0.519 0.000 0.258 264 G C -0.233 174.678 174.900 0.018 0.000 1.356 264 G CA -0.478 44.635 45.100 0.022 0.000 1.052 264 G HN 0.538 nan 8.290 nan 0.000 0.550 265 K N -0.389 120.018 120.400 0.013 0.000 2.366 265 K HA 0.183 4.191 4.320 -0.519 0.000 0.198 265 K C -0.112 176.494 176.600 0.011 0.000 1.044 265 K CA 0.951 57.245 56.287 0.011 0.000 0.973 265 K CB 0.127 32.631 32.500 0.008 0.000 0.767 265 K HN 0.681 nan 8.250 nan 0.000 0.475 266 D N -3.549 116.857 120.400 0.010 0.000 2.643 266 D HA 0.189 4.518 4.640 -0.519 0.000 0.283 266 D C 0.364 176.669 176.300 0.008 0.000 1.242 266 D CA -0.857 53.148 54.000 0.008 0.000 0.863 266 D CB 0.554 41.356 40.800 0.003 0.000 1.382 266 D HN -0.241 nan 8.370 nan 0.000 0.444 267 R N -0.209 120.294 120.500 0.005 0.000 2.096 267 R HA -0.139 3.889 4.340 -0.519 0.000 0.240 267 R C 1.430 177.728 176.300 -0.004 0.000 1.139 267 R CA 1.907 58.009 56.100 0.003 0.000 0.952 267 R CB -0.126 30.174 30.300 -0.001 0.000 0.854 267 R HN 0.320 nan 8.270 nan 0.000 0.436 268 K N 0.148 120.544 120.400 -0.008 0.000 2.026 268 K HA -0.161 3.848 4.320 -0.519 0.000 0.208 268 K C 1.940 178.531 176.600 -0.015 0.000 1.048 268 K CA 1.855 58.133 56.287 -0.015 0.000 0.929 268 K CB -0.212 32.280 32.500 -0.014 0.000 0.713 268 K HN 0.274 nan 8.250 nan 0.000 0.439 269 E N -0.320 119.876 120.200 -0.007 0.000 2.110 269 E HA -0.162 3.877 4.350 -0.519 0.000 0.193 269 E C 1.508 178.108 176.600 -0.000 0.000 0.988 269 E CA 1.443 57.840 56.400 -0.004 0.000 0.804 269 E CB 0.086 29.787 29.700 0.002 0.000 0.745 269 E HN 0.252 nan 8.360 nan 0.000 0.458 270 T N 0.962 115.520 114.554 0.007 0.000 2.720 270 T HA -0.180 3.859 4.350 -0.519 0.000 0.268 270 T C 1.849 176.544 174.700 -0.007 0.000 1.037 270 T CA 1.605 63.718 62.100 0.021 0.000 1.144 270 T CB -0.136 68.751 68.868 0.033 0.000 0.864 270 T HN 0.224 nan 8.240 nan 0.000 0.444 271 M N 1.251 120.833 119.600 -0.029 0.000 2.117 271 M HA -0.119 4.049 4.480 -0.519 0.000 0.262 271 M C 2.791 179.036 176.300 -0.092 0.000 1.065 271 M CA 1.890 57.150 55.300 -0.068 0.000 1.114 271 M CB -0.936 31.627 32.600 -0.063 0.000 1.361 271 M HN 0.440 nan 8.290 nan 0.000 0.408 272 T N -0.581 113.935 114.554 -0.064 0.000 2.788 272 T HA -0.092 3.946 4.350 -0.519 0.000 0.268 272 T C 1.748 176.404 174.700 -0.073 0.000 1.044 272 T CA 1.012 63.072 62.100 -0.066 0.000 1.139 272 T CB -0.704 68.140 68.868 -0.040 0.000 0.867 272 T HN 0.340 nan 8.240 nan 0.000 0.454 273 L N 0.054 121.251 121.223 -0.044 0.000 2.056 273 L HA 0.079 4.107 4.340 -0.519 0.000 0.207 273 L C 2.800 179.576 176.870 -0.157 0.000 1.078 273 L CA 1.166 56.000 54.840 -0.010 0.000 0.749 273 L CB -0.531 41.583 42.059 0.091 0.000 0.901 273 L HN 0.251 nan 8.230 nan 0.000 0.433 274 I N -0.661 119.751 120.570 -0.263 0.000 2.208 274 I HA -0.315 3.544 4.170 -0.519 0.000 0.245 274 I C 2.336 178.150 176.117 -0.506 0.000 1.097 274 I CA 0.987 61.935 61.300 -0.587 0.000 1.363 274 I CB -0.164 37.610 38.000 -0.376 0.000 1.051 274 I HN 0.205 nan 8.210 nan 0.000 0.413 275 L N 0.683 121.721 121.223 -0.309 0.000 2.083 275 L HA -0.197 3.831 4.340 -0.519 0.000 0.209 275 L C 2.317 179.076 176.870 -0.185 0.000 1.083 275 L CA 1.806 56.500 54.840 -0.243 0.000 0.752 275 L CB -0.912 41.047 42.059 -0.168 0.000 0.899 275 L HN 0.203 nan 8.230 nan 0.000 0.433 276 K N -0.768 119.543 120.400 -0.149 0.000 2.228 276 K HA 0.150 4.158 4.320 -0.519 0.000 0.202 276 K C 1.178 177.739 176.600 -0.066 0.000 1.051 276 K CA 0.711 56.951 56.287 -0.079 0.000 0.960 276 K CB -0.099 32.379 32.500 -0.036 0.000 0.743 276 K HN 0.218 nan 8.250 nan 0.000 0.458 277 A N 2.295 125.017 122.820 -0.163 0.000 2.799 277 A HA -0.245 3.764 4.320 -0.519 0.000 0.287 277 A C -0.241 177.448 177.584 0.175 0.000 1.484 277 A CA 1.256 53.232 52.037 -0.101 0.000 0.813 277 A CB -2.203 16.803 19.000 0.010 0.000 1.009 277 A HN 0.511 nan 8.150 nan 0.000 0.545 278 K N -0.536 119.973 120.400 0.182 0.000 2.316 278 K HA 0.631 4.640 4.320 -0.519 0.000 0.289 278 K C -0.532 176.151 176.600 0.138 0.000 1.070 278 K CA -0.599 55.768 56.287 0.133 0.000 0.928 278 K CB 1.135 33.679 32.500 0.074 0.000 1.039 278 K HN 0.436 nan 8.250 nan 0.000 0.480 279 L N 2.278 123.531 121.223 0.048 0.000 2.381 279 L HA 0.486 4.515 4.340 -0.519 0.000 0.274 279 L C -0.490 176.339 176.870 -0.068 0.000 0.988 279 L CA -0.073 54.696 54.840 -0.119 0.000 0.824 279 L CB 1.988 43.887 42.059 -0.268 0.000 1.263 279 L HN 0.826 nan 8.230 nan 0.000 0.410 280 G N 5.298 114.052 108.800 -0.076 0.000 2.325 280 G HA2 0.452 4.100 3.960 -0.519 0.000 0.298 280 G HA3 0.452 4.100 3.960 -0.519 0.000 0.298 280 G C -0.321 174.590 174.900 0.018 0.000 1.134 280 G CA -0.637 44.453 45.100 -0.018 0.000 0.876 280 G HN 0.445 nan 8.290 nan 0.000 0.452 281 M N 2.873 122.480 119.600 0.012 0.000 2.105 281 M HA 0.232 4.400 4.480 -0.519 0.000 0.350 281 M C -2.191 174.056 176.300 -0.087 0.000 1.308 281 M CA -2.482 52.815 55.300 -0.004 0.000 1.108 281 M CB 0.957 33.545 32.600 -0.020 0.000 1.622 281 M HN 0.195 nan 8.290 nan 0.000 0.468 282 P HA 0.030 nan 4.420 nan 0.000 0.264 282 P C 0.497 177.589 177.300 -0.347 0.000 1.193 282 P CA -0.072 62.857 63.100 -0.285 0.000 0.763 282 P CB 0.526 31.894 31.700 -0.553 0.000 0.810 283 Q N 1.961 121.686 119.800 -0.126 0.000 2.439 283 Q HA -0.110 3.918 4.340 -0.519 0.000 0.211 283 Q C 1.295 177.277 176.000 -0.031 0.000 0.978 283 Q CA 1.236 57.003 55.803 -0.060 0.000 0.897 283 Q CB -0.508 28.243 28.738 0.022 0.000 0.956 283 Q HN 0.673 nan 8.270 nan 0.000 0.483 284 F N -1.697 118.227 119.950 -0.043 0.000 2.797 284 F HA 0.234 4.458 4.527 -0.504 0.000 0.302 284 F C 0.478 176.254 175.800 -0.039 0.000 1.130 284 F CA -0.457 57.519 58.000 -0.040 0.000 1.387 284 F CB -0.408 38.562 39.000 -0.049 0.000 1.107 284 F HN -0.213 nan 8.300 nan 0.000 0.577 285 L N 2.065 123.025 121.223 -0.439 0.000 2.397 285 L HA 0.253 4.281 4.340 -0.519 0.000 0.271 285 L C 1.017 177.832 176.870 -0.093 0.000 1.148 285 L CA -0.801 53.865 54.840 -0.289 0.000 0.825 285 L CB 0.910 42.729 42.059 -0.400 0.000 1.117 285 L HN 0.306 nan 8.230 nan 0.000 0.456 286 S N -0.124 115.569 115.700 -0.011 0.000 2.576 286 S HA -0.021 4.137 4.470 -0.519 0.000 0.272 286 S C 1.327 175.944 174.600 0.028 0.000 1.352 286 S CA -0.083 58.137 58.200 0.032 0.000 1.021 286 S CB 1.060 64.307 63.200 0.079 0.000 0.887 286 S HN 0.828 nan 8.310 nan 0.000 0.542 287 T N -0.627 113.951 114.554 0.040 0.000 2.833 287 T HA -0.121 3.918 4.350 -0.519 0.000 0.269 287 T C 1.236 175.987 174.700 0.085 0.000 1.054 287 T CA 1.463 63.590 62.100 0.044 0.000 1.135 287 T CB -0.681 68.212 68.868 0.041 0.000 0.869 287 T HN 0.699 nan 8.240 nan 0.000 0.466 288 E N 1.943 122.223 120.200 0.133 0.000 2.072 288 E HA 0.191 4.230 4.350 -0.519 0.000 0.191 288 E C 2.597 179.333 176.600 0.227 0.000 0.985 288 E CA 1.233 57.781 56.400 0.246 0.000 0.801 288 E CB -0.790 29.080 29.700 0.284 0.000 0.750 288 E HN 0.677 nan 8.360 nan 0.000 0.452 289 A N 0.885 123.802 122.820 0.162 0.000 1.877 289 A HA -0.290 3.719 4.320 -0.519 0.000 0.216 289 A C 2.116 179.597 177.584 -0.172 0.000 1.186 289 A CA 1.718 53.679 52.037 -0.127 0.000 0.620 289 A CB -0.576 18.389 19.000 -0.058 0.000 0.822 289 A HN 0.209 nan 8.150 nan 0.000 0.443 290 Q N -0.042 119.717 119.800 -0.068 0.000 2.096 290 Q HA -0.178 3.850 4.340 -0.519 0.000 0.204 290 Q C 2.539 178.529 176.000 -0.017 0.000 0.982 290 Q CA 2.124 57.898 55.803 -0.048 0.000 0.850 290 Q CB -0.289 28.434 28.738 -0.025 0.000 0.901 290 Q HN 0.876 nan 8.270 nan 0.000 0.422 291 S N 0.597 116.320 115.700 0.039 0.000 2.383 291 S HA -0.145 4.013 4.470 -0.519 0.000 0.227 291 S C 1.927 176.561 174.600 0.058 0.000 1.026 291 S CA 0.930 59.190 58.200 0.101 0.000 0.981 291 S CB -0.373 62.946 63.200 0.198 0.000 0.818 291 S HN 0.305 nan 8.310 nan 0.000 0.472 292 L N 1.562 122.694 121.223 -0.151 0.000 2.046 292 L HA 0.143 4.172 4.340 -0.519 0.000 0.208 292 L C 2.274 178.948 176.870 -0.326 0.000 1.077 292 L CA 1.510 56.052 54.840 -0.496 0.000 0.747 292 L CB -0.815 40.731 42.059 -0.855 0.000 0.896 292 L HN 0.367 nan 8.230 nan 0.000 0.432 293 L N -0.832 120.215 121.223 -0.294 0.000 2.046 293 L HA -0.202 3.826 4.340 -0.519 0.000 0.208 293 L C 2.779 179.525 176.870 -0.207 0.000 1.077 293 L CA 1.389 56.035 54.840 -0.323 0.000 0.747 293 L CB -0.516 41.485 42.059 -0.097 0.000 0.896 293 L HN 0.248 nan 8.230 nan 0.000 0.432 294 R N -0.094 120.387 120.500 -0.031 0.000 2.096 294 R HA -0.120 3.908 4.340 -0.519 0.000 0.235 294 R C 2.364 178.685 176.300 0.035 0.000 1.127 294 R CA 1.298 57.434 56.100 0.060 0.000 0.968 294 R CB -0.452 29.888 30.300 0.067 0.000 0.861 294 R HN 0.345 nan 8.270 nan 0.000 0.440 295 A N 0.746 123.560 122.820 -0.010 0.000 2.014 295 A HA -0.040 3.969 4.320 -0.519 0.000 0.218 295 A C 2.035 179.601 177.584 -0.030 0.000 1.163 295 A CA 0.926 52.968 52.037 0.009 0.000 0.652 295 A CB -0.194 18.831 19.000 0.043 0.000 0.808 295 A HN 0.167 nan 8.150 nan 0.000 0.449 296 L N -2.174 118.953 121.223 -0.159 0.000 2.249 296 L HA 0.102 4.130 4.340 -0.519 0.000 0.207 296 L C 0.510 177.272 176.870 -0.181 0.000 1.090 296 L CA 0.224 54.939 54.840 -0.209 0.000 0.802 296 L CB -0.083 41.733 42.059 -0.405 0.000 0.947 296 L HN 0.281 nan 8.230 nan 0.000 0.453 297 F N 1.123 121.005 119.950 -0.114 0.000 2.913 297 F HA 0.153 4.449 4.527 -0.385 0.000 0.306 297 F C 0.642 176.562 175.800 0.199 0.000 1.205 297 F CA -0.532 57.337 58.000 -0.218 0.000 1.359 297 F CB -0.711 38.099 39.000 -0.317 0.000 1.260 297 F HN -0.222 nan 8.300 nan 0.000 0.545 298 K N 0.625 121.282 120.400 0.429 0.000 2.227 298 K HA 0.269 4.277 4.320 -0.519 0.000 0.280 298 K C 1.227 178.053 176.600 0.378 0.000 1.041 298 K CA -0.244 56.236 56.287 0.321 0.000 0.905 298 K CB 1.155 33.771 32.500 0.192 0.000 1.068 298 K HN 0.371 nan 8.250 nan 0.000 0.470 299 R N 0.924 121.570 120.500 0.244 0.000 2.091 299 R HA -0.151 3.877 4.340 -0.519 0.000 0.238 299 R C 0.718 177.016 176.300 -0.003 0.000 1.136 299 R CA 1.060 57.195 56.100 0.058 0.000 0.959 299 R CB -0.141 30.154 30.300 -0.008 0.000 0.856 299 R HN 0.441 nan 8.270 nan 0.000 0.437 300 N N 1.270 119.992 118.700 0.038 0.000 2.401 300 N HA 0.054 4.482 4.740 -0.519 0.000 0.255 300 N C -2.080 173.453 175.510 0.039 0.000 1.110 300 N CA -2.004 51.055 53.050 0.016 0.000 0.949 300 N CB 1.380 39.878 38.487 0.019 0.000 1.110 300 N HN -0.238 nan 8.380 nan 0.000 0.490 301 P HA -0.195 nan 4.420 nan 0.000 0.217 301 P C 0.692 178.014 177.300 0.036 0.000 1.151 301 P CA 1.583 64.702 63.100 0.033 0.000 0.849 301 P CB 0.141 31.843 31.700 0.005 0.000 0.787 302 A N -0.621 122.216 122.820 0.028 0.000 1.972 302 A HA -0.172 3.836 4.320 -0.519 0.000 0.219 302 A C 1.853 179.455 177.584 0.030 0.000 1.169 302 A CA 1.637 53.690 52.037 0.027 0.000 0.635 302 A CB -0.975 18.037 19.000 0.021 0.000 0.810 302 A HN 0.183 nan 8.150 nan 0.000 0.446 303 N N -0.967 117.757 118.700 0.039 0.000 2.236 303 N HA 0.054 4.483 4.740 -0.519 0.000 0.196 303 N C 0.479 176.021 175.510 0.053 0.000 1.114 303 N CA -0.012 53.063 53.050 0.042 0.000 0.859 303 N CB 0.158 38.672 38.487 0.045 0.000 0.982 303 N HN 0.503 nan 8.380 nan 0.000 0.493 304 R N 1.134 121.673 120.500 0.066 0.000 2.490 304 R HA 0.146 4.175 4.340 -0.519 0.000 0.280 304 R C -0.127 176.181 176.300 0.014 0.000 1.077 304 R CA -0.599 55.550 56.100 0.082 0.000 1.065 304 R CB 0.517 30.905 30.300 0.147 0.000 1.003 304 R HN -0.087 nan 8.270 nan 0.000 0.470 305 L N 3.775 124.988 121.223 -0.016 0.000 2.525 305 L HA 0.130 4.158 4.340 -0.519 0.000 0.278 305 L C 1.154 177.870 176.870 -0.258 0.000 1.218 305 L CA 2.257 57.035 54.840 -0.103 0.000 0.878 305 L CB 0.965 42.968 42.059 -0.094 0.000 1.127 305 L HN 0.980 nan 8.230 nan 0.000 0.492 306 G N 2.185 110.776 108.800 -0.349 0.000 2.195 306 G HA2 -0.244 3.404 3.960 -0.519 0.000 0.224 306 G HA3 -0.244 3.404 3.960 -0.519 0.000 0.224 306 G C 0.641 175.421 174.900 -0.200 0.000 0.990 306 G CA 0.178 44.923 45.100 -0.593 0.000 0.639 306 G HN 0.651 nan 8.290 nan 0.000 0.514 307 S N 1.826 117.474 115.700 -0.087 0.000 3.697 307 S HA 0.527 4.685 4.470 -0.519 0.000 0.207 307 S C 1.241 175.867 174.600 0.043 0.000 1.459 307 S CA 1.053 59.265 58.200 0.020 0.000 1.122 307 S CB -0.278 62.931 63.200 0.014 0.000 1.311 307 S HN 2.067 nan 8.310 nan 0.000 0.487 308 G N 3.504 112.331 108.800 0.046 0.000 2.801 308 G HA2 -0.216 3.432 3.960 -0.519 0.000 0.244 308 G HA3 -0.216 3.432 3.960 -0.519 0.000 0.244 308 G C -1.603 173.294 174.900 -0.006 0.000 1.385 308 G CA -0.260 44.853 45.100 0.022 0.000 0.894 308 G HN 0.338 nan 8.290 nan 0.000 0.562 309 P HA 0.090 nan 4.420 nan 0.000 0.227 309 P C 0.626 177.916 177.300 -0.017 0.000 1.161 309 P CA 1.402 64.499 63.100 -0.005 0.000 0.788 309 P CB 0.171 31.867 31.700 -0.007 0.000 0.822 310 D N -0.077 120.304 120.400 -0.032 0.000 2.324 310 D HA 0.143 4.471 4.640 -0.519 0.000 0.235 310 D C 1.606 177.868 176.300 -0.063 0.000 1.095 310 D CA 0.736 54.707 54.000 -0.048 0.000 0.871 310 D CB -0.317 40.449 40.800 -0.058 0.000 0.906 310 D HN 0.135 nan 8.370 nan 0.000 0.522 311 G N 1.554 110.330 108.800 -0.041 0.000 2.614 311 G HA2 -0.401 3.248 3.960 -0.519 0.000 0.303 311 G HA3 -0.401 3.248 3.960 -0.519 0.000 0.303 311 G C 1.366 176.184 174.900 -0.136 0.000 1.270 311 G CA 0.955 46.042 45.100 -0.023 0.000 0.988 311 G HN 0.428 nan 8.290 nan 0.000 0.551 312 A N -1.031 121.722 122.820 -0.110 0.000 2.076 312 A HA 0.006 4.015 4.320 -0.519 0.000 0.220 312 A C 2.150 179.525 177.584 -0.349 0.000 1.160 312 A CA 2.415 54.279 52.037 -0.288 0.000 0.653 312 A CB -0.444 18.527 19.000 -0.049 0.000 0.801 312 A HN 0.668 nan 8.150 nan 0.000 0.455 313 E N 0.489 120.538 120.200 -0.251 0.000 2.118 313 E HA -0.226 3.812 4.350 -0.519 0.000 0.195 313 E C 1.912 178.384 176.600 -0.214 0.000 0.992 313 E CA 1.511 57.757 56.400 -0.258 0.000 0.804 313 E CB -0.460 29.136 29.700 -0.174 0.000 0.741 313 E HN 1.002 nan 8.360 nan 0.000 0.458 314 E N 0.756 120.846 120.200 -0.182 0.000 2.268 314 E HA -0.140 3.899 4.350 -0.519 0.000 0.195 314 E C 2.132 178.672 176.600 -0.100 0.000 0.995 314 E CA 0.919 57.247 56.400 -0.118 0.000 0.836 314 E CB -0.433 29.205 29.700 -0.103 0.000 0.763 314 E HN 0.336 nan 8.360 nan 0.000 0.491 315 I N -0.036 120.395 120.570 -0.232 0.000 2.585 315 I HA -0.020 3.838 4.170 -0.519 0.000 0.254 315 I C 1.834 177.904 176.117 -0.079 0.000 1.129 315 I CA 0.840 62.028 61.300 -0.186 0.000 1.455 315 I CB 0.113 37.786 38.000 -0.545 0.000 1.111 315 I HN -0.188 nan 8.210 nan 0.000 0.433 316 K N 0.743 120.956 120.400 -0.311 0.000 2.283 316 K HA 0.013 4.021 4.320 -0.519 0.000 0.202 316 K C 1.771 178.397 176.600 0.042 0.000 1.048 316 K CA 0.943 56.974 56.287 -0.426 0.000 0.948 316 K CB -0.118 31.691 32.500 -1.152 0.000 0.742 316 K HN 0.390 nan 8.250 nan 0.000 0.458 317 R N 0.171 120.698 120.500 0.045 0.000 2.317 317 R HA 0.041 4.069 4.340 -0.519 0.000 0.208 317 R C 0.540 176.970 176.300 0.217 0.000 0.914 317 R CA -0.136 56.044 56.100 0.134 0.000 1.060 317 R CB 0.013 30.332 30.300 0.033 0.000 1.015 317 R HN 0.196 nan 8.270 nan 0.000 0.498 318 H N 0.796 120.015 119.070 0.249 0.000 2.815 318 H HA -0.015 4.300 4.556 -0.402 0.000 0.350 318 H C 1.353 176.869 175.328 0.313 0.000 1.080 318 H CA 0.138 56.350 56.048 0.272 0.000 1.433 318 H CB 1.259 31.221 29.762 0.335 0.000 1.432 318 H HN -0.205 nan 8.280 nan 0.000 0.592 319 V N 6.075 125.976 119.914 -0.023 0.000 2.527 319 V HA -0.309 3.500 4.120 -0.519 0.000 0.255 319 V C 2.291 178.573 176.094 0.313 0.000 1.081 319 V CA 1.847 64.217 62.300 0.117 0.000 1.092 319 V CB -1.182 30.626 31.823 -0.026 0.000 0.673 319 V HN 0.676 nan 8.190 nan 0.000 0.470 320 F N 0.663 120.900 119.950 0.479 0.000 2.161 320 F HA -0.182 4.251 4.527 -0.158 0.000 0.300 320 F C 1.710 177.439 175.800 -0.117 0.000 1.089 320 F CA 1.461 59.488 58.000 0.045 0.000 1.282 320 F CB -0.175 38.652 39.000 -0.287 0.000 1.010 320 F HN 0.288 nan 8.300 nan 0.000 0.485 321 Y N -0.164 120.277 120.300 0.234 0.000 2.625 321 Y HA 0.181 4.419 4.550 -0.520 0.000 0.285 321 Y C 2.272 178.209 175.900 0.063 0.000 1.168 321 Y CA 0.131 58.282 58.100 0.085 0.000 1.250 321 Y CB -1.037 37.636 38.460 0.354 0.000 1.130 321 Y HN 0.095 nan 8.280 nan 0.000 0.526 322 S N -0.663 115.130 115.700 0.155 0.000 2.402 322 S HA -0.231 3.927 4.470 -0.519 0.000 0.233 322 S C 1.812 176.440 174.600 0.046 0.000 1.030 322 S CA 1.858 60.126 58.200 0.113 0.000 1.003 322 S CB -0.973 62.265 63.200 0.064 0.000 0.813 322 S HN 0.550 nan 8.310 nan 0.000 0.477 323 T N -0.814 113.727 114.554 -0.022 0.000 3.219 323 T HA 0.408 4.446 4.350 -0.519 0.000 0.249 323 T C 0.390 175.039 174.700 -0.085 0.000 1.099 323 T CA -0.459 61.611 62.100 -0.051 0.000 0.988 323 T CB -0.467 68.353 68.868 -0.080 0.000 0.999 323 T HN 0.254 nan 8.240 nan 0.000 0.550 324 I N 2.727 123.223 120.570 -0.123 0.000 2.336 324 I HA 0.355 4.213 4.170 -0.519 0.000 0.292 324 I C -0.356 175.544 176.117 -0.362 0.000 0.991 324 I CA -0.965 60.144 61.300 -0.318 0.000 1.227 324 I CB 1.322 38.946 38.000 -0.627 0.000 1.366 324 I HN 0.179 nan 8.210 nan 0.000 0.466 325 D N 6.169 126.427 120.400 -0.236 0.000 2.479 325 D HA 0.101 4.429 4.640 -0.519 0.000 0.218 325 D C 0.759 177.024 176.300 -0.058 0.000 1.131 325 D CA -0.391 53.565 54.000 -0.075 0.000 0.916 325 D CB 0.370 41.173 40.800 0.005 0.000 1.022 325 D HN 0.350 nan 8.370 nan 0.000 0.515 326 W N 2.611 123.971 121.300 0.101 0.000 2.387 326 W HA -0.135 4.198 4.660 -0.545 0.000 0.272 326 W C 2.192 178.797 176.519 0.144 0.000 1.224 326 W CA 0.163 57.580 57.345 0.121 0.000 1.210 326 W CB -0.309 29.201 29.460 0.083 0.000 1.125 326 W HN 0.407 nan 8.180 nan 0.000 0.572 327 N N 1.797 120.670 118.700 0.289 0.000 2.109 327 N HA -0.177 4.251 4.740 -0.519 0.000 0.188 327 N C 1.754 177.389 175.510 0.209 0.000 1.034 327 N CA 2.112 55.287 53.050 0.209 0.000 0.846 327 N CB -0.315 38.253 38.487 0.135 0.000 1.010 327 N HN 0.335 nan 8.380 nan 0.000 0.425 328 K N 0.317 120.811 120.400 0.157 0.000 2.148 328 K HA -0.097 3.911 4.320 -0.519 0.000 0.204 328 K C 2.233 178.939 176.600 0.177 0.000 1.050 328 K CA 0.730 57.099 56.287 0.137 0.000 0.942 328 K CB -0.390 32.167 32.500 0.095 0.000 0.724 328 K HN 0.081 nan 8.250 nan 0.000 0.446 329 L N 0.912 122.256 121.223 0.203 0.000 2.017 329 L HA -0.168 3.860 4.340 -0.519 0.000 0.208 329 L C 2.434 179.533 176.870 0.382 0.000 1.073 329 L CA 1.615 56.615 54.840 0.267 0.000 0.745 329 L CB -0.741 41.417 42.059 0.166 0.000 0.894 329 L HN 0.253 nan 8.230 nan 0.000 0.432 330 Y N 0.599 121.045 120.300 0.243 0.000 2.193 330 Y HA -0.264 3.973 4.550 -0.523 0.000 0.285 330 Y C 2.292 178.136 175.900 -0.093 0.000 1.166 330 Y CA 1.836 59.995 58.100 0.098 0.000 1.181 330 Y CB -0.126 38.373 38.460 0.065 0.000 0.976 330 Y HN 0.159 nan 8.280 nan 0.000 0.520 331 R N 0.413 120.962 120.500 0.083 0.000 2.319 331 R HA 0.088 4.116 4.340 -0.519 0.000 0.204 331 R C 0.229 176.478 176.300 -0.085 0.000 0.954 331 R CA 0.310 56.389 56.100 -0.035 0.000 1.066 331 R CB -0.150 30.189 30.300 0.066 0.000 0.991 331 R HN 0.239 nan 8.270 nan 0.000 0.486 332 R N 0.004 120.474 120.500 -0.050 0.000 3.516 332 R HA -0.242 3.786 4.340 -0.519 0.000 0.271 332 R C 0.651 177.003 176.300 0.086 0.000 1.098 332 R CA 0.908 56.977 56.100 -0.052 0.000 0.732 332 R CB -1.136 28.899 30.300 -0.443 0.000 1.152 332 R HN 0.271 nan 8.270 nan 0.000 0.455 333 E N 0.780 121.062 120.200 0.136 0.000 2.190 333 E HA 0.099 4.137 4.350 -0.519 0.000 0.191 333 E C 0.494 177.189 176.600 0.157 0.000 0.978 333 E CA 0.584 57.055 56.400 0.118 0.000 0.839 333 E CB 0.331 30.083 29.700 0.087 0.000 0.787 333 E HN 0.446 nan 8.360 nan 0.000 0.473 334 I N 2.738 123.442 120.570 0.224 0.000 2.533 334 I HA 0.005 3.864 4.170 -0.519 0.000 0.284 334 I C 0.212 176.437 176.117 0.180 0.000 1.109 334 I CA -0.319 61.095 61.300 0.191 0.000 1.412 334 I CB 0.609 38.758 38.000 0.248 0.000 1.396 334 I HN -0.081 nan 8.210 nan 0.000 0.543 335 K N 7.535 127.928 120.400 -0.012 0.000 2.322 335 K HA 0.316 4.324 4.320 -0.519 0.000 0.283 335 K C -2.251 174.051 176.600 -0.497 0.000 1.042 335 K CA -1.769 54.426 56.287 -0.152 0.000 0.958 335 K CB 0.188 32.611 32.500 -0.130 0.000 0.984 335 K HN 0.228 nan 8.250 nan 0.000 0.473 336 P HA 0.037 nan 4.420 nan 0.000 0.269 336 P C -1.589 175.271 177.300 -0.734 0.000 1.215 336 P CA -0.919 61.495 63.100 -1.143 0.000 0.780 336 P CB 0.285 31.572 31.700 -0.689 0.000 0.898 337 P HA -0.046 nan 4.420 nan 0.000 0.218 337 P C 0.036 177.225 177.300 -0.184 0.000 1.152 337 P CA 1.055 63.907 63.100 -0.413 0.000 0.826 337 P CB 0.225 31.661 31.700 -0.439 0.000 0.790 338 F N 1.548 121.315 119.950 -0.306 0.000 2.436 338 F HA 0.453 4.669 4.527 -0.518 0.000 0.340 338 F C -0.170 175.553 175.800 -0.128 0.000 1.113 338 F CA -1.347 56.553 58.000 -0.167 0.000 1.022 338 F CB 1.462 40.401 39.000 -0.101 0.000 1.128 338 F HN -0.365 nan 8.300 nan 0.000 0.466 339 K N 7.317 127.239 120.400 -0.797 0.000 2.389 339 K HA 0.400 4.409 4.320 -0.519 0.000 0.261 339 K C -2.360 173.750 176.600 -0.816 0.000 1.014 339 K CA -1.629 54.297 56.287 -0.602 0.000 0.920 339 K CB 1.099 33.384 32.500 -0.358 0.000 1.149 339 K HN 0.409 nan 8.250 nan 0.000 0.444 340 P HA 0.000 nan 4.420 nan 0.000 0.216 340 P CA 0.000 62.905 63.100 -0.325 0.000 0.800 340 P CB 0.000 31.649 31.700 -0.084 0.000 0.726