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 1hh9_1_B DATA FIRST_RESID 1 DATA SEQUENCE QDQLQQSGAE LVRPGASVKL ScKALGYIFT DYEIHWVKQT PVHGLEWIGG DATA SEQUENCE IHPGSSGTAY NQKFKGKATL TADKSSTTAF MELSSLTSED SAVYYcTRKD DATA SEQUENCE YWGQGTLVTV SAAKTTAPSV YPLVPVCGGT TGSSVTLGcL VKGYFPEPVT DATA SEQUENCE LTWNSGSLSS GVHTFPALLQ SGLYTLSSSV TVTSNTWPSQ TITcNVAHPA DATA SEQUENCE SSTKVDKKIE PRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.938 176.000 -0.104 0.000 1.003 1 Q CA 0.000 55.772 55.803 -0.051 0.000 1.022 1 Q CB 0.000 28.697 28.738 -0.069 0.000 1.108 2 D N 0.123 120.368 120.400 -0.258 0.000 2.684 2 D HA 0.426 5.065 4.640 -0.000 0.000 0.233 2 D C -1.039 174.869 176.300 -0.653 0.000 1.374 2 D CA -0.245 53.317 54.000 -0.730 0.000 0.906 2 D CB 0.470 40.594 40.800 -1.128 0.000 1.526 2 D HN 0.199 nan 8.370 nan 0.000 0.518 3 Q N 0.709 120.336 119.800 -0.288 0.000 2.421 3 Q HA 0.805 5.145 4.340 -0.000 0.000 0.280 3 Q C -1.896 174.096 176.000 -0.014 0.000 1.085 3 Q CA -0.634 55.077 55.803 -0.153 0.000 0.807 3 Q CB 2.393 31.067 28.738 -0.106 0.000 1.405 3 Q HN 0.514 nan 8.270 nan 0.000 0.419 4 L N 2.456 123.675 121.223 -0.007 0.000 2.476 4 L HA 0.527 4.867 4.340 -0.000 0.000 0.269 4 L C -1.104 175.765 176.870 -0.002 0.000 0.965 4 L CA -0.514 54.334 54.840 0.015 0.000 0.845 4 L CB 2.237 44.315 42.059 0.032 0.000 1.259 4 L HN 0.557 nan 8.230 nan 0.000 0.403 5 Q N 3.153 122.940 119.800 -0.021 0.000 2.331 5 Q HA 0.509 4.849 4.340 -0.000 0.000 0.267 5 Q C -1.224 174.770 176.000 -0.011 0.000 1.006 5 Q CA -0.695 55.102 55.803 -0.010 0.000 0.818 5 Q CB 3.057 31.782 28.738 -0.022 0.000 1.276 5 Q HN 0.506 nan 8.270 nan 0.000 0.450 6 Q N 0.591 120.402 119.800 0.019 0.000 2.215 6 Q HA 0.449 4.789 4.340 -0.000 0.000 0.256 6 Q C -0.271 175.758 176.000 0.048 0.000 0.972 6 Q CA -0.733 55.095 55.803 0.041 0.000 0.889 6 Q CB 1.649 30.431 28.738 0.072 0.000 1.281 6 Q HN 0.701 nan 8.270 nan 0.000 0.456 7 S N -0.104 115.637 115.700 0.069 0.000 2.580 7 S HA 0.314 4.784 4.470 -0.000 0.000 0.266 7 S C 0.587 175.223 174.600 0.059 0.000 1.354 7 S CA -0.554 57.684 58.200 0.062 0.000 1.008 7 S CB 0.345 63.593 63.200 0.081 0.000 0.898 7 S HN 0.720 nan 8.310 nan 0.000 0.555 8 G N -0.127 108.700 108.800 0.046 0.000 2.684 8 G HA2 0.474 4.434 3.960 -0.000 0.000 0.255 8 G HA3 0.474 4.434 3.960 -0.000 0.000 0.255 8 G C 0.277 175.203 174.900 0.043 0.000 1.219 8 G CA -0.469 44.654 45.100 0.038 0.000 0.901 8 G HN 1.239 nan 8.290 nan 0.000 0.548 9 A N -0.090 122.750 122.820 0.034 0.000 2.555 9 A HA 0.407 4.727 4.320 -0.000 0.000 0.233 9 A C 0.370 177.980 177.584 0.044 0.000 1.060 9 A CA 0.366 52.426 52.037 0.038 0.000 0.759 9 A CB 0.163 19.175 19.000 0.021 0.000 0.995 9 A HN 0.548 nan 8.150 nan 0.000 0.506 10 E N 0.733 120.967 120.200 0.056 0.000 2.210 10 E HA 0.412 4.762 4.350 -0.000 0.000 0.266 10 E C -1.608 175.036 176.600 0.073 0.000 0.883 10 E CA -0.748 55.686 56.400 0.057 0.000 0.761 10 E CB 1.997 31.727 29.700 0.049 0.000 1.156 10 E HN 0.454 nan 8.360 nan 0.000 0.412 11 L N 4.286 125.555 121.223 0.077 0.000 2.316 11 L HA 0.391 4.731 4.340 -0.000 0.000 0.280 11 L C -1.023 175.902 176.870 0.093 0.000 1.006 11 L CA -0.905 54.002 54.840 0.110 0.000 0.836 11 L CB 1.152 43.291 42.059 0.134 0.000 1.221 11 L HN 0.302 nan 8.230 nan 0.000 0.418 12 V N 2.816 122.782 119.914 0.088 0.000 2.789 12 V HA 0.730 4.849 4.120 -0.000 0.000 0.311 12 V C -0.190 175.934 176.094 0.051 0.000 1.073 12 V CA -1.007 61.328 62.300 0.058 0.000 0.921 12 V CB 1.793 33.639 31.823 0.038 0.000 1.009 12 V HN 0.657 nan 8.190 nan 0.000 0.426 13 R N 3.259 123.778 120.500 0.030 0.000 2.594 13 R HA 0.426 4.766 4.340 -0.000 0.000 0.272 13 R C -2.495 173.810 176.300 0.008 0.000 1.074 13 R CA -2.343 53.764 56.100 0.013 0.000 1.105 13 R CB -0.073 30.228 30.300 0.001 0.000 1.008 13 R HN 0.635 nan 8.270 nan 0.000 0.472 14 P HA -0.020 nan 4.420 nan 0.000 0.266 14 P C 0.610 177.907 177.300 -0.005 0.000 1.195 14 P CA 0.611 63.711 63.100 0.000 0.000 0.768 14 P CB 0.585 32.282 31.700 -0.006 0.000 0.838 15 G N 1.082 109.878 108.800 -0.006 0.000 2.258 15 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.233 15 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.233 15 G C 0.438 175.332 174.900 -0.011 0.000 1.006 15 G CA 0.231 45.324 45.100 -0.010 0.000 0.620 15 G HN 0.879 nan 8.290 nan 0.000 0.511 16 A N -0.187 122.629 122.820 -0.008 0.000 2.275 16 A HA 0.891 5.211 4.320 -0.000 0.000 0.282 16 A C 0.693 178.269 177.584 -0.015 0.000 1.275 16 A CA 1.023 53.054 52.037 -0.010 0.000 0.842 16 A CB 0.708 19.705 19.000 -0.004 0.000 1.280 16 A HN 1.153 nan 8.150 nan 0.000 0.508 17 S N -2.386 113.302 115.700 -0.020 0.000 2.704 17 S HA 0.749 5.219 4.470 -0.000 0.000 0.296 17 S C -0.826 173.753 174.600 -0.035 0.000 1.138 17 S CA 0.081 58.261 58.200 -0.033 0.000 0.875 17 S CB 1.736 64.912 63.200 -0.040 0.000 1.151 17 S HN 1.700 nan 8.310 nan 0.000 0.500 18 V N -0.751 119.130 119.914 -0.056 0.000 3.120 18 V HA 0.768 4.888 4.120 -0.000 0.000 0.303 18 V C -1.446 174.598 176.094 -0.082 0.000 1.238 18 V CA -0.933 61.333 62.300 -0.056 0.000 1.008 18 V CB 1.867 33.655 31.823 -0.059 0.000 1.064 18 V HN 0.828 nan 8.190 nan 0.000 0.434 19 K N 2.663 123.032 120.400 -0.052 0.000 2.545 19 K HA 0.745 5.065 4.320 -0.000 0.000 0.252 19 K C -1.416 175.192 176.600 0.013 0.000 0.948 19 K CA -0.685 55.575 56.287 -0.044 0.000 0.827 19 K CB 1.623 34.112 32.500 -0.019 0.000 1.128 19 K HN 0.852 nan 8.250 nan 0.000 0.429 20 L N 2.607 123.804 121.223 -0.044 0.000 2.360 20 L HA 0.519 4.859 4.340 -0.000 0.000 0.271 20 L C 0.085 177.061 176.870 0.176 0.000 1.057 20 L CA -0.863 54.009 54.840 0.053 0.000 0.803 20 L CB 1.735 43.815 42.059 0.033 0.000 1.207 20 L HN 0.694 nan 8.230 nan 0.000 0.445 21 S N -0.008 115.817 115.700 0.209 0.000 2.566 21 S HA 0.593 5.063 4.470 -0.000 0.000 0.298 21 S C -0.837 173.828 174.600 0.108 0.000 1.083 21 S CA -0.820 57.412 58.200 0.054 0.000 0.978 21 S CB 1.968 65.108 63.200 -0.100 0.000 1.073 21 S HN 0.710 nan 8.310 nan 0.000 0.491 22 c N 3.262 121.841 118.600 -0.036 0.000 2.547 22 c HA 0.604 5.174 4.570 -0.000 0.000 0.327 22 c C -0.609 173.394 174.090 -0.144 0.000 1.076 22 c CA -0.653 55.629 56.329 -0.078 0.000 1.390 22 c CB 0.059 42.459 42.510 -0.184 0.000 1.918 22 c HN 0.908 nan 8.230 nan 0.000 0.438 23 K N 3.699 124.014 120.400 -0.142 0.000 2.297 23 K HA 0.636 4.956 4.320 -0.000 0.000 0.286 23 K C 0.024 176.540 176.600 -0.141 0.000 1.053 23 K CA 0.131 56.307 56.287 -0.185 0.000 0.940 23 K CB 1.335 33.747 32.500 -0.147 0.000 1.019 23 K HN 0.869 nan 8.250 nan 0.000 0.475 24 A N 5.682 128.373 122.820 -0.215 0.000 2.301 24 A HA 0.697 5.017 4.320 -0.000 0.000 0.312 24 A C -0.691 176.746 177.584 -0.244 0.000 1.182 24 A CA -0.641 51.316 52.037 -0.133 0.000 0.826 24 A CB 0.427 19.404 19.000 -0.038 0.000 1.134 24 A HN 0.679 nan 8.150 nan 0.000 0.501 25 L N 0.994 122.126 121.223 -0.151 0.000 2.376 25 L HA 0.681 5.021 4.340 -0.000 0.000 0.258 25 L C 1.125 177.956 176.870 -0.066 0.000 1.013 25 L CA -0.212 54.542 54.840 -0.144 0.000 0.822 25 L CB 2.151 44.152 42.059 -0.096 0.000 1.388 25 L HN 1.219 nan 8.230 nan 0.000 0.413 26 G N 1.061 109.829 108.800 -0.053 0.000 2.162 26 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 26 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 26 G C -0.484 174.518 174.900 0.170 0.000 0.976 26 G CA 0.953 46.073 45.100 0.034 0.000 0.655 26 G HN 0.988 nan 8.290 nan 0.000 0.533 27 Y N -2.513 117.831 120.300 0.074 0.000 2.656 27 Y HA 0.682 5.231 4.550 -0.000 0.000 0.334 27 Y C -0.297 175.716 175.900 0.188 0.000 1.179 27 Y CA -2.375 55.809 58.100 0.140 0.000 1.050 27 Y CB 0.597 39.148 38.460 0.151 0.000 1.308 27 Y HN 0.113 nan 8.280 nan 0.000 0.456 28 I N 4.161 124.952 120.570 0.367 0.000 2.453 28 I HA -0.022 4.148 4.170 -0.000 0.000 0.300 28 I C 0.950 177.262 176.117 0.325 0.000 1.159 28 I CA 0.303 61.755 61.300 0.255 0.000 1.379 28 I CB -0.210 37.935 38.000 0.242 0.000 1.460 28 I HN 0.748 nan 8.210 nan 0.000 0.601 29 F N 5.146 125.020 119.950 -0.128 0.000 2.135 29 F HA -0.329 4.198 4.527 -0.000 0.000 0.300 29 F C 2.415 178.303 175.800 0.146 0.000 1.074 29 F CA 2.287 60.245 58.000 -0.070 0.000 1.262 29 F CB -0.284 38.642 39.000 -0.125 0.000 1.013 29 F HN 0.534 nan 8.300 nan 0.000 0.489 30 T N -3.629 110.969 114.554 0.073 0.000 3.244 30 T HA 0.150 4.500 4.350 -0.000 0.000 0.254 30 T C 0.821 175.540 174.700 0.032 0.000 1.024 30 T CA 0.283 62.367 62.100 -0.025 0.000 0.920 30 T CB -0.172 68.735 68.868 0.065 0.000 1.042 30 T HN 0.118 nan 8.240 nan 0.000 0.572 31 D N -0.194 120.208 120.400 0.004 0.000 2.454 31 D HA 0.228 4.868 4.640 -0.000 0.000 0.219 31 D C -0.403 175.583 176.300 -0.523 0.000 1.081 31 D CA 0.288 54.171 54.000 -0.196 0.000 0.867 31 D CB 0.426 41.060 40.800 -0.277 0.000 1.054 31 D HN 0.477 nan 8.370 nan 0.000 0.500 32 Y N 0.930 121.103 120.300 -0.212 0.000 2.598 32 Y HA 0.421 4.971 4.550 -0.000 0.000 0.340 32 Y C 0.693 176.305 175.900 -0.481 0.000 1.038 32 Y CA -1.167 56.747 58.100 -0.310 0.000 1.100 32 Y CB 1.087 39.387 38.460 -0.266 0.000 1.281 32 Y HN -0.324 nan 8.280 nan 0.000 0.488 33 E N 1.258 121.355 120.200 -0.171 0.000 2.280 33 E HA 0.568 4.918 4.350 -0.000 0.000 0.264 33 E C -1.166 175.401 176.600 -0.055 0.000 1.064 33 E CA -0.654 55.642 56.400 -0.173 0.000 0.900 33 E CB 1.702 31.403 29.700 0.001 0.000 1.123 33 E HN 0.396 nan 8.360 nan 0.000 0.418 34 I N 1.544 122.053 120.570 -0.102 0.000 2.447 34 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 34 I C -0.330 175.712 176.117 -0.126 0.000 1.023 34 I CA -0.541 60.716 61.300 -0.072 0.000 1.083 34 I CB 1.240 39.224 38.000 -0.026 0.000 1.245 34 I HN 0.390 nan 8.210 nan 0.000 0.434 35 H N 4.030 123.016 119.070 -0.140 0.000 2.670 35 H HA 0.369 4.925 4.556 -0.000 0.000 0.361 35 H C -1.532 173.674 175.328 -0.204 0.000 1.169 35 H CA -0.482 55.573 56.048 0.011 0.000 1.198 35 H CB 2.364 32.233 29.762 0.178 0.000 1.700 35 H HN 0.438 nan 8.280 nan 0.000 0.542 36 W N 1.029 122.349 121.300 0.034 0.000 2.587 36 W HA 0.465 5.125 4.660 -0.000 0.000 0.324 36 W C -0.862 175.665 176.519 0.014 0.000 1.040 36 W CA -0.481 56.868 57.345 0.008 0.000 1.222 36 W CB 1.475 30.892 29.460 -0.072 0.000 1.381 36 W HN 0.125 nan 8.180 nan 0.000 0.483 37 V N 3.239 123.360 119.914 0.346 0.000 2.540 37 V HA 0.420 4.540 4.120 -0.000 0.000 0.302 37 V C -0.127 176.164 176.094 0.328 0.000 1.035 37 V CA -1.563 60.945 62.300 0.348 0.000 0.873 37 V CB 1.545 33.668 31.823 0.500 0.000 0.992 37 V HN 0.452 nan 8.190 nan 0.000 0.428 38 K N 3.386 123.880 120.400 0.157 0.000 2.098 38 K HA 0.657 4.977 4.320 -0.000 0.000 0.258 38 K C -0.763 175.862 176.600 0.041 0.000 0.973 38 K CA -0.547 55.703 56.287 -0.062 0.000 0.898 38 K CB 1.466 33.911 32.500 -0.091 0.000 1.057 38 K HN 0.786 nan 8.250 nan 0.000 0.447 39 Q N 2.102 121.863 119.800 -0.066 0.000 2.280 39 Q HA 0.244 4.584 4.340 -0.000 0.000 0.259 39 Q C -1.868 174.127 176.000 -0.008 0.000 0.964 39 Q CA -0.597 55.237 55.803 0.051 0.000 0.844 39 Q CB 1.939 30.787 28.738 0.183 0.000 1.334 39 Q HN 0.844 nan 8.270 nan 0.000 0.423 40 T N 0.702 115.286 114.554 0.051 0.000 2.906 40 T HA 0.510 4.860 4.350 -0.000 0.000 0.295 40 T C -2.363 172.393 174.700 0.093 0.000 1.061 40 T CA -1.689 60.449 62.100 0.062 0.000 1.000 40 T CB 1.644 70.565 68.868 0.088 0.000 1.103 40 T HN 0.264 nan 8.240 nan 0.000 0.486 41 P HA -0.111 nan 4.420 nan 0.000 0.213 41 P C 1.772 179.117 177.300 0.074 0.000 1.170 41 P CA 0.677 63.819 63.100 0.071 0.000 0.902 41 P CB -0.111 31.629 31.700 0.067 0.000 0.789 42 V N -1.005 118.971 119.914 0.105 0.000 2.295 42 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 42 V C 1.966 178.050 176.094 -0.016 0.000 1.049 42 V CA 2.162 64.501 62.300 0.065 0.000 1.024 42 V CB -1.366 30.540 31.823 0.138 0.000 0.648 42 V HN 0.208 nan 8.190 nan 0.000 0.447 43 H N -0.747 118.353 119.070 0.050 0.000 2.575 43 H HA 0.463 5.019 4.556 -0.000 0.000 0.267 43 H C 1.270 176.640 175.328 0.069 0.000 0.966 43 H CA 0.323 56.408 56.048 0.062 0.000 1.165 43 H CB 0.041 29.849 29.762 0.078 0.000 1.433 43 H HN 0.535 nan 8.280 nan 0.000 0.544 44 G N 0.580 109.471 108.800 0.152 0.000 2.562 44 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.250 44 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.250 44 G C -0.781 174.202 174.900 0.139 0.000 1.269 44 G CA -0.516 44.653 45.100 0.115 0.000 0.919 44 G HN 0.134 nan 8.290 nan 0.000 0.574 45 L N 1.742 123.045 121.223 0.132 0.000 2.367 45 L HA 0.513 4.853 4.340 -0.000 0.000 0.275 45 L C 0.777 177.774 176.870 0.212 0.000 1.129 45 L CA 0.509 55.451 54.840 0.170 0.000 0.839 45 L CB 0.689 42.841 42.059 0.155 0.000 1.133 45 L HN 0.671 nan 8.230 nan 0.000 0.453 46 E N 2.926 123.270 120.200 0.240 0.000 2.260 46 E HA 0.078 4.428 4.350 -0.000 0.000 0.266 46 E C -1.466 175.307 176.600 0.288 0.000 0.887 46 E CA -0.686 55.882 56.400 0.280 0.000 0.777 46 E CB 1.709 31.586 29.700 0.295 0.000 1.205 46 E HN 0.492 nan 8.360 nan 0.000 0.414 47 W N 5.675 127.070 121.300 0.159 0.000 2.303 47 W HA 0.205 4.864 4.660 -0.000 0.000 0.318 47 W C -0.164 176.416 176.519 0.103 0.000 1.362 47 W CA 0.080 57.505 57.345 0.135 0.000 1.234 47 W CB 0.374 29.907 29.460 0.123 0.000 1.248 47 W HN 0.650 nan 8.180 nan 0.000 0.546 48 I N 4.680 124.817 120.570 -0.721 0.000 2.729 48 I HA 0.359 4.529 4.170 -0.000 0.000 0.256 48 I C 1.397 176.791 176.117 -1.205 0.000 1.115 48 I CA 0.792 61.555 61.300 -0.895 0.000 1.446 48 I CB -0.357 37.182 38.000 -0.769 0.000 1.176 48 I HN 0.577 nan 8.210 nan 0.000 0.446 49 G N -0.453 107.483 108.800 -1.441 0.000 2.328 49 G HA2 0.486 4.446 3.960 -0.000 0.000 0.295 49 G HA3 0.486 4.446 3.960 -0.000 0.000 0.295 49 G C -1.434 173.283 174.900 -0.306 0.000 1.413 49 G CA -0.081 44.352 45.100 -1.111 0.000 0.817 49 G HN 0.272 nan 8.290 nan 0.000 0.546 50 G N -1.161 107.535 108.800 -0.173 0.000 2.630 50 G HA2 0.758 4.718 3.960 -0.000 0.000 0.296 50 G HA3 0.758 4.718 3.960 -0.000 0.000 0.296 50 G C -1.541 173.150 174.900 -0.348 0.000 1.285 50 G CA -0.708 44.056 45.100 -0.560 0.000 0.958 50 G HN 0.972 nan 8.290 nan 0.000 0.479 51 I N 0.367 120.761 120.570 -0.293 0.000 2.722 51 I HA 0.324 4.494 4.170 -0.000 0.000 0.292 51 I C -1.709 174.360 176.117 -0.079 0.000 1.267 51 I CA -0.715 60.519 61.300 -0.109 0.000 1.036 51 I CB 2.277 40.266 38.000 -0.019 0.000 1.281 51 I HN 0.565 nan 8.210 nan 0.000 0.423 52 H N 8.655 127.672 119.070 -0.087 0.000 2.641 52 H HA 0.433 4.989 4.556 -0.000 0.000 0.295 52 H C -2.126 173.133 175.328 -0.116 0.000 1.070 52 H CA -1.965 54.028 56.048 -0.092 0.000 1.257 52 H CB 1.744 31.470 29.762 -0.060 0.000 1.393 52 H HN 0.265 nan 8.280 nan 0.000 0.464 53 P HA -0.099 nan 4.420 nan 0.000 0.219 53 P C 1.418 178.737 177.300 0.031 0.000 1.146 53 P CA 1.400 64.389 63.100 -0.186 0.000 0.808 53 P CB 0.255 31.422 31.700 -0.889 0.000 0.779 54 G N -0.074 108.889 108.800 0.272 0.000 2.434 54 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.214 54 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.214 54 G C 1.609 176.535 174.900 0.043 0.000 1.202 54 G CA 1.258 46.470 45.100 0.186 0.000 0.788 54 G HN 0.415 nan 8.290 nan 0.000 0.539 55 S N -1.366 114.299 115.700 -0.059 0.000 2.548 55 S HA 0.245 4.715 4.470 -0.000 0.000 0.215 55 S C 1.294 175.888 174.600 -0.010 0.000 0.976 55 S CA 1.031 59.172 58.200 -0.098 0.000 0.908 55 S CB 0.159 63.221 63.200 -0.230 0.000 0.781 55 S HN 0.551 nan 8.310 nan 0.000 0.519 56 S N -0.129 115.599 115.700 0.047 0.000 3.228 56 S HA -0.101 4.369 4.470 -0.000 0.000 0.282 56 S C 0.688 175.320 174.600 0.054 0.000 1.286 56 S CA 0.488 58.722 58.200 0.058 0.000 1.066 56 S CB -2.094 61.136 63.200 0.050 0.000 1.277 56 S HN 1.150 nan 8.310 nan 0.000 0.661 57 G N 1.547 110.377 108.800 0.050 0.000 2.483 57 G HA2 0.495 4.455 3.960 -0.000 0.000 0.248 57 G HA3 0.495 4.455 3.960 -0.000 0.000 0.248 57 G C 0.056 174.984 174.900 0.047 0.000 1.248 57 G CA 0.569 45.698 45.100 0.049 0.000 0.838 57 G HN 0.798 nan 8.290 nan 0.000 0.566 58 T N -2.018 112.563 114.554 0.044 0.000 2.896 58 T HA 0.783 5.133 4.350 -0.000 0.000 0.297 58 T C -0.589 174.126 174.700 0.026 0.000 1.108 58 T CA -0.424 61.658 62.100 -0.029 0.000 1.004 58 T CB 2.247 71.085 68.868 -0.048 0.000 1.159 58 T HN 1.594 nan 8.240 nan 0.000 0.499 59 A N 1.377 124.164 122.820 -0.055 0.000 2.459 59 A HA 0.745 5.065 4.320 -0.000 0.000 0.296 59 A C -1.827 175.785 177.584 0.046 0.000 1.039 59 A CA -0.866 51.276 52.037 0.175 0.000 0.698 59 A CB 0.949 20.148 19.000 0.333 0.000 1.261 59 A HN 0.769 nan 8.150 nan 0.000 0.405 60 Y N 1.002 121.405 120.300 0.172 0.000 2.587 60 Y HA 0.501 5.051 4.550 -0.000 0.000 0.337 60 Y C 0.595 176.530 175.900 0.059 0.000 1.065 60 Y CA -0.963 57.111 58.100 -0.043 0.000 1.126 60 Y CB 1.404 39.857 38.460 -0.011 0.000 1.279 60 Y HN 0.713 nan 8.280 nan 0.000 0.489 61 N N 1.566 120.309 118.700 0.071 0.000 2.488 61 N HA -0.005 4.735 4.740 -0.000 0.000 0.274 61 N C 0.774 176.462 175.510 0.297 0.000 1.111 61 N CA 0.189 53.428 53.050 0.315 0.000 0.974 61 N CB 1.366 40.055 38.487 0.335 0.000 1.089 61 N HN 0.893 nan 8.380 nan 0.000 0.465 62 Q N 3.031 122.983 119.800 0.253 0.000 2.217 62 Q HA -0.201 4.139 4.340 -0.000 0.000 0.209 62 Q C 0.954 177.000 176.000 0.076 0.000 0.988 62 Q CA 1.602 57.493 55.803 0.148 0.000 0.878 62 Q CB 0.198 29.009 28.738 0.122 0.000 0.909 62 Q HN 0.589 nan 8.270 nan 0.000 0.424 63 K N -0.909 119.536 120.400 0.073 0.000 2.283 63 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 63 K C 0.856 177.219 176.600 -0.395 0.000 1.048 63 K CA 0.855 57.052 56.287 -0.150 0.000 0.948 63 K CB 0.159 32.544 32.500 -0.190 0.000 0.742 63 K HN 0.204 nan 8.250 nan 0.000 0.458 64 F N 0.550 120.512 119.950 0.020 0.000 2.682 64 F HA 0.159 4.686 4.527 -0.000 0.000 0.308 64 F C 0.409 176.163 175.800 -0.077 0.000 1.093 64 F CA -0.406 57.590 58.000 -0.007 0.000 1.244 64 F CB 0.488 39.499 39.000 0.017 0.000 1.052 64 F HN -0.391 nan 8.300 nan 0.000 0.573 65 K N 1.188 121.595 120.400 0.011 0.000 2.419 65 K HA 0.225 4.545 4.320 -0.000 0.000 0.282 65 K C 1.091 177.599 176.600 -0.153 0.000 1.056 65 K CA 0.915 57.107 56.287 -0.159 0.000 1.035 65 K CB 0.130 32.578 32.500 -0.087 0.000 0.921 65 K HN 0.467 nan 8.250 nan 0.000 0.472 66 G N 2.831 111.503 108.800 -0.212 0.000 2.141 66 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.242 66 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.242 66 G C 0.795 175.638 174.900 -0.095 0.000 0.982 66 G CA 0.385 45.401 45.100 -0.141 0.000 0.662 66 G HN 0.558 nan 8.290 nan 0.000 0.527 67 K N -0.569 119.791 120.400 -0.066 0.000 2.485 67 K HA 0.615 4.935 4.320 -0.000 0.000 0.200 67 K C 1.006 177.621 176.600 0.024 0.000 1.352 67 K CA 1.132 57.414 56.287 -0.009 0.000 0.953 67 K CB 0.571 33.079 32.500 0.014 0.000 1.387 67 K HN 0.905 nan 8.250 nan 0.000 0.512 68 A N 0.965 123.821 122.820 0.061 0.000 2.340 68 A HA 0.678 4.998 4.320 -0.000 0.000 0.331 68 A C -0.944 176.664 177.584 0.040 0.000 1.140 68 A CA -0.286 51.779 52.037 0.045 0.000 0.801 68 A CB 1.268 20.329 19.000 0.102 0.000 1.234 68 A HN 0.080 nan 8.150 nan 0.000 0.469 69 T N 2.701 117.269 114.554 0.022 0.000 2.937 69 T HA 0.503 4.853 4.350 -0.000 0.000 0.297 69 T C -0.655 174.070 174.700 0.042 0.000 0.991 69 T CA -0.222 61.930 62.100 0.086 0.000 0.990 69 T CB 0.595 69.455 68.868 -0.012 0.000 0.991 69 T HN 0.476 nan 8.240 nan 0.000 0.440 70 L N 3.856 125.161 121.223 0.137 0.000 2.309 70 L HA 0.794 5.134 4.340 -0.000 0.000 0.282 70 L C 0.531 177.441 176.870 0.067 0.000 1.036 70 L CA -0.768 54.054 54.840 -0.030 0.000 0.806 70 L CB 1.557 43.517 42.059 -0.165 0.000 1.220 70 L HN 0.790 nan 8.230 nan 0.000 0.429 71 T N -0.232 114.395 114.554 0.122 0.000 2.894 71 T HA 0.845 5.195 4.350 -0.000 0.000 0.309 71 T C -0.798 174.107 174.700 0.343 0.000 1.208 71 T CA -0.726 61.483 62.100 0.181 0.000 1.016 71 T CB 2.354 71.291 68.868 0.115 0.000 1.192 71 T HN 0.728 nan 8.240 nan 0.000 0.491 72 A N 0.914 123.930 122.820 0.326 0.000 2.479 72 A HA 0.848 5.168 4.320 -0.000 0.000 0.296 72 A C -1.384 176.459 177.584 0.433 0.000 1.121 72 A CA -0.798 51.504 52.037 0.441 0.000 0.743 72 A CB 1.863 21.053 19.000 0.316 0.000 1.323 72 A HN 0.999 nan 8.150 nan 0.000 0.415 73 D N -0.035 120.671 120.400 0.511 0.000 2.402 73 D HA 0.360 5.000 4.640 -0.000 0.000 0.252 73 D C 0.648 177.143 176.300 0.324 0.000 1.294 73 D CA -0.421 53.798 54.000 0.364 0.000 0.948 73 D CB 0.853 41.879 40.800 0.377 0.000 1.202 73 D HN 0.442 nan 8.370 nan 0.000 0.561 74 K N 0.793 121.389 120.400 0.328 0.000 2.089 74 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 74 K C 1.634 178.313 176.600 0.131 0.000 1.048 74 K CA 1.256 57.726 56.287 0.305 0.000 0.926 74 K CB -0.051 32.577 32.500 0.213 0.000 0.714 74 K HN 0.244 nan 8.250 nan 0.000 0.448 75 S N 0.526 116.276 115.700 0.084 0.000 2.383 75 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 75 S C 1.784 176.367 174.600 -0.029 0.000 1.026 75 S CA 1.553 59.771 58.200 0.029 0.000 0.981 75 S CB -0.018 63.205 63.200 0.038 0.000 0.818 75 S HN 0.463 nan 8.310 nan 0.000 0.472 76 S N 0.227 115.895 115.700 -0.053 0.000 2.554 76 S HA 0.128 4.598 4.470 -0.000 0.000 0.226 76 S C 0.573 174.977 174.600 -0.328 0.000 0.980 76 S CA 0.516 58.644 58.200 -0.118 0.000 0.939 76 S CB -0.300 62.884 63.200 -0.027 0.000 0.832 76 S HN 0.533 nan 8.310 nan 0.000 0.486 77 T N -0.595 113.630 114.554 -0.548 0.000 3.639 77 T HA -0.188 4.162 4.350 -0.000 0.000 0.386 77 T C -0.072 173.770 174.700 -1.431 0.000 0.764 77 T CA 1.075 62.257 62.100 -1.530 0.000 1.954 77 T CB -2.878 65.388 68.868 -1.004 0.000 1.755 77 T HN 0.470 nan 8.240 nan 0.000 0.715 78 T N 1.414 115.480 114.554 -0.813 0.000 2.848 78 T HA 0.731 5.081 4.350 -0.000 0.000 0.285 78 T C 0.253 174.845 174.700 -0.180 0.000 0.995 78 T CA -0.079 61.744 62.100 -0.462 0.000 0.970 78 T CB 1.760 70.340 68.868 -0.480 0.000 0.976 78 T HN 0.917 nan 8.240 nan 0.000 0.441 79 A N 3.121 125.919 122.820 -0.037 0.000 2.306 79 A HA 0.872 5.192 4.320 -0.000 0.000 0.314 79 A C -1.019 176.593 177.584 0.047 0.000 1.164 79 A CA -0.443 51.734 52.037 0.233 0.000 0.822 79 A CB 0.235 19.471 19.000 0.393 0.000 1.130 79 A HN 0.719 nan 8.150 nan 0.000 0.496 80 F N 0.658 120.805 119.950 0.327 0.000 2.563 80 F HA 0.684 5.211 4.527 -0.000 0.000 0.316 80 F C 0.089 175.703 175.800 -0.310 0.000 1.076 80 F CA -0.536 57.513 58.000 0.082 0.000 0.921 80 F CB 2.375 41.385 39.000 0.018 0.000 1.209 80 F HN 0.534 nan 8.300 nan 0.000 0.462 81 M N 3.081 122.379 119.600 -0.503 0.000 2.224 81 M HA 0.362 4.842 4.480 -0.000 0.000 0.281 81 M C -1.817 174.204 176.300 -0.465 0.000 1.025 81 M CA -0.253 54.544 55.300 -0.838 0.000 0.954 81 M CB 1.925 33.390 32.600 -1.893 0.000 1.639 81 M HN 0.813 nan 8.290 nan 0.000 0.461 82 E N 4.749 124.777 120.200 -0.287 0.000 2.171 82 E HA 0.509 4.859 4.350 -0.000 0.000 0.271 82 E C -1.813 174.681 176.600 -0.178 0.000 0.916 82 E CA -0.777 55.506 56.400 -0.194 0.000 0.774 82 E CB 1.481 31.108 29.700 -0.121 0.000 1.128 82 E HN 0.614 nan 8.360 nan 0.000 0.403 83 L N 3.370 124.492 121.223 -0.169 0.000 2.329 83 L HA 0.409 4.749 4.340 -0.000 0.000 0.279 83 L C 0.189 177.015 176.870 -0.073 0.000 1.014 83 L CA -0.479 54.291 54.840 -0.117 0.000 0.814 83 L CB 1.076 43.040 42.059 -0.158 0.000 1.257 83 L HN 0.671 nan 8.230 nan 0.000 0.424 84 S N 0.168 115.841 115.700 -0.045 0.000 2.726 84 S HA 0.601 5.071 4.470 -0.000 0.000 0.308 84 S C 0.114 174.700 174.600 -0.024 0.000 1.115 84 S CA -0.504 57.673 58.200 -0.038 0.000 0.965 84 S CB 1.558 64.733 63.200 -0.041 0.000 1.145 84 S HN 0.527 nan 8.310 nan 0.000 0.532 85 S N 0.349 116.036 115.700 -0.023 0.000 3.447 85 S HA -0.117 4.353 4.470 -0.000 0.000 0.371 85 S C 0.126 174.722 174.600 -0.008 0.000 0.951 85 S CA 0.239 58.429 58.200 -0.017 0.000 1.269 85 S CB -1.966 61.221 63.200 -0.022 0.000 0.919 85 S HN 0.599 nan 8.310 nan 0.000 0.516 86 L N 0.891 122.113 121.223 -0.001 0.000 2.456 86 L HA 0.426 4.766 4.340 -0.000 0.000 0.272 86 L C 0.998 177.878 176.870 0.016 0.000 1.189 86 L CA 0.232 55.082 54.840 0.015 0.000 0.846 86 L CB 0.830 42.901 42.059 0.020 0.000 1.111 86 L HN 0.434 nan 8.230 nan 0.000 0.475 87 T N 0.498 115.068 114.554 0.027 0.000 3.305 87 T HA 0.184 4.534 4.350 -0.000 0.000 0.309 87 T C 0.642 175.358 174.700 0.027 0.000 0.889 87 T CA 0.140 62.251 62.100 0.018 0.000 1.386 87 T CB 0.117 68.987 68.868 0.003 0.000 0.929 87 T HN 0.938 nan 8.240 nan 0.000 0.538 88 S N 2.427 118.149 115.700 0.038 0.000 2.338 88 S HA -0.335 4.135 4.470 -0.000 0.000 0.243 88 S C 1.270 175.899 174.600 0.049 0.000 1.354 88 S CA 2.281 60.508 58.200 0.045 0.000 1.754 88 S CB -1.346 61.870 63.200 0.027 0.000 2.425 88 S HN 0.713 nan 8.310 nan 0.000 0.669 89 E N 1.437 121.656 120.200 0.032 0.000 2.409 89 E HA -0.019 4.331 4.350 -0.000 0.000 0.198 89 E C 1.058 177.689 176.600 0.052 0.000 1.024 89 E CA 1.078 57.484 56.400 0.010 0.000 0.861 89 E CB -0.368 29.316 29.700 -0.027 0.000 0.788 89 E HN 0.809 nan 8.360 nan 0.000 0.521 90 D N 0.088 120.550 120.400 0.103 0.000 2.350 90 D HA 0.021 4.661 4.640 -0.000 0.000 0.213 90 D C 0.056 176.508 176.300 0.253 0.000 1.031 90 D CA 0.135 54.261 54.000 0.211 0.000 0.861 90 D CB 0.305 41.215 40.800 0.184 0.000 0.926 90 D HN -0.143 nan 8.370 nan 0.000 0.520 91 S N 0.891 116.685 115.700 0.157 0.000 2.481 91 S HA 0.437 4.907 4.470 -0.000 0.000 0.282 91 S C 0.280 174.940 174.600 0.100 0.000 1.243 91 S CA -0.220 58.070 58.200 0.150 0.000 1.078 91 S CB 0.754 64.024 63.200 0.116 0.000 0.916 91 S HN 0.354 nan 8.310 nan 0.000 0.495 92 A N 3.442 126.312 122.820 0.083 0.000 2.483 92 A HA 0.630 4.950 4.320 -0.000 0.000 0.294 92 A C -1.315 176.164 177.584 -0.174 0.000 1.077 92 A CA -0.699 51.265 52.037 -0.121 0.000 0.633 92 A CB 0.604 19.392 19.000 -0.353 0.000 1.318 92 A HN 0.491 nan 8.150 nan 0.000 0.455 93 V N 0.693 120.442 119.914 -0.275 0.000 2.481 93 V HA 0.516 4.636 4.120 -0.000 0.000 0.286 93 V C -1.216 174.589 176.094 -0.482 0.000 1.042 93 V CA -0.028 62.107 62.300 -0.275 0.000 0.928 93 V CB 0.872 32.533 31.823 -0.269 0.000 0.986 93 V HN 0.655 nan 8.190 nan 0.000 0.462 94 Y N 3.864 124.037 120.300 -0.212 0.000 2.364 94 Y HA 0.633 5.183 4.550 -0.000 0.000 0.340 94 Y C -0.481 175.335 175.900 -0.140 0.000 0.975 94 Y CA -0.603 57.458 58.100 -0.065 0.000 1.089 94 Y CB 1.575 40.102 38.460 0.112 0.000 1.192 94 Y HN 0.518 nan 8.280 nan 0.000 0.454 95 Y N 1.633 122.140 120.300 0.346 0.000 2.446 95 Y HA 0.583 5.133 4.550 -0.000 0.000 0.338 95 Y C 0.107 175.998 175.900 -0.014 0.000 1.055 95 Y CA -1.473 56.773 58.100 0.242 0.000 1.101 95 Y CB 1.438 40.171 38.460 0.456 0.000 1.221 95 Y HN 0.715 nan 8.280 nan 0.000 0.460 96 c N 0.128 118.645 118.600 -0.138 0.000 2.435 96 c HA 0.948 5.518 4.570 -0.000 0.000 0.333 96 c C -0.064 173.786 174.090 -0.400 0.000 1.202 96 c CA -0.577 55.328 56.329 -0.706 0.000 1.830 96 c CB 0.953 42.722 42.510 -1.236 0.000 2.326 96 c HN 0.920 nan 8.230 nan 0.000 0.507 97 T N 0.766 115.013 114.554 -0.512 0.000 2.853 97 T HA 0.460 4.810 4.350 -0.000 0.000 0.311 97 T C 0.025 174.464 174.700 -0.434 0.000 1.307 97 T CA -0.436 61.292 62.100 -0.619 0.000 1.019 97 T CB 1.499 69.528 68.868 -1.398 0.000 1.264 97 T HN 0.882 nan 8.240 nan 0.000 0.497 98 R N 1.396 121.645 120.500 -0.419 0.000 2.466 98 R HA 0.267 4.607 4.340 -0.000 0.000 0.279 98 R C 0.751 176.795 176.300 -0.426 0.000 0.976 98 R CA 0.247 56.123 56.100 -0.373 0.000 1.081 98 R CB -0.354 29.651 30.300 -0.492 0.000 1.215 98 R HN 0.906 nan 8.270 nan 0.000 0.546 99 K N -0.745 119.356 120.400 -0.498 0.000 3.316 99 K HA -0.204 4.116 4.320 -0.000 0.000 0.330 99 K C 0.585 176.966 176.600 -0.365 0.000 0.731 99 K CA 2.074 58.099 56.287 -0.437 0.000 1.453 99 K CB -1.097 31.209 32.500 -0.324 0.000 1.256 99 K HN 0.385 nan 8.250 nan 0.000 0.470 100 D N -0.504 119.641 120.400 -0.426 0.000 2.597 100 D HA 0.004 4.644 4.640 -0.000 0.000 0.261 100 D C 0.330 176.521 176.300 -0.182 0.000 1.023 100 D CA 0.731 54.534 54.000 -0.329 0.000 0.927 100 D CB -0.193 40.312 40.800 -0.492 0.000 1.168 100 D HN 0.153 nan 8.370 nan 0.000 0.491 101 Y N -0.326 119.841 120.300 -0.221 0.000 2.334 101 Y HA 0.491 5.041 4.550 -0.000 0.000 0.328 101 Y C -0.238 175.563 175.900 -0.165 0.000 1.130 101 Y CA -1.509 56.521 58.100 -0.116 0.000 1.163 101 Y CB 0.667 39.037 38.460 -0.150 0.000 1.207 101 Y HN -0.105 nan 8.280 nan 0.000 0.471 102 W N 0.261 121.593 121.300 0.054 0.000 2.781 102 W HA 0.676 5.336 4.660 -0.000 0.000 0.345 102 W C 0.403 176.927 176.519 0.008 0.000 1.085 102 W CA -1.009 56.324 57.345 -0.021 0.000 1.198 102 W CB 1.615 31.005 29.460 -0.116 0.000 1.423 102 W HN 0.721 nan 8.180 nan 0.000 0.532 103 G N 0.943 109.911 108.800 0.279 0.000 2.563 103 G HA2 0.222 4.182 3.960 -0.000 0.000 0.283 103 G HA3 0.222 4.182 3.960 -0.000 0.000 0.283 103 G C 0.495 175.576 174.900 0.302 0.000 1.309 103 G CA -0.354 44.868 45.100 0.204 0.000 1.022 103 G HN 0.507 nan 8.290 nan 0.000 0.501 104 Q N -0.363 119.569 119.800 0.219 0.000 2.403 104 Q HA 0.264 4.604 4.340 -0.000 0.000 0.203 104 Q C 0.806 176.973 176.000 0.278 0.000 0.932 104 Q CA 0.839 56.776 55.803 0.223 0.000 0.945 104 Q CB -0.228 28.579 28.738 0.115 0.000 1.045 104 Q HN 1.766 nan 8.270 nan 0.000 0.511 105 G N 0.665 109.612 108.800 0.245 0.000 2.716 105 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 105 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 105 G C -0.875 174.000 174.900 -0.042 0.000 1.337 105 G CA -0.175 44.877 45.100 -0.079 0.000 0.829 105 G HN 0.228 nan 8.290 nan 0.000 0.599 106 T N 1.821 116.356 114.554 -0.033 0.000 2.792 106 T HA 0.530 4.880 4.350 -0.000 0.000 0.280 106 T C 0.079 174.817 174.700 0.063 0.000 0.990 106 T CA -0.391 61.743 62.100 0.057 0.000 0.960 106 T CB 1.605 70.557 68.868 0.139 0.000 0.939 106 T HN 1.080 nan 8.240 nan 0.000 0.439 107 L N 5.420 126.671 121.223 0.046 0.000 2.265 107 L HA 0.662 5.002 4.340 -0.000 0.000 0.288 107 L C -0.928 176.006 176.870 0.105 0.000 1.058 107 L CA -0.159 54.714 54.840 0.055 0.000 0.809 107 L CB 0.641 42.711 42.059 0.019 0.000 1.179 107 L HN 0.417 nan 8.230 nan 0.000 0.429 108 V N 4.386 124.401 119.914 0.167 0.000 2.448 108 V HA 0.552 4.672 4.120 -0.000 0.000 0.295 108 V C -0.049 176.140 176.094 0.159 0.000 1.025 108 V CA -0.437 61.966 62.300 0.171 0.000 0.859 108 V CB 1.877 33.840 31.823 0.234 0.000 0.988 108 V HN 0.853 nan 8.190 nan 0.000 0.431 109 T N 4.216 118.853 114.554 0.139 0.000 2.812 109 T HA 0.509 4.859 4.350 -0.000 0.000 0.282 109 T C -0.486 174.308 174.700 0.156 0.000 0.990 109 T CA -0.350 61.845 62.100 0.159 0.000 0.960 109 T CB 1.581 70.558 68.868 0.181 0.000 0.948 109 T HN 0.327 nan 8.240 nan 0.000 0.438 110 V N 3.450 123.446 119.914 0.137 0.000 2.311 110 V HA 0.721 4.841 4.120 -0.000 0.000 0.275 110 V C 0.082 176.228 176.094 0.087 0.000 1.022 110 V CA -0.384 61.977 62.300 0.101 0.000 0.830 110 V CB 0.957 32.826 31.823 0.078 0.000 1.012 110 V HN 0.900 nan 8.190 nan 0.000 0.452 111 S N 3.399 119.146 115.700 0.078 0.000 2.570 111 S HA 0.748 5.218 4.470 -0.000 0.000 0.270 111 S C 0.529 175.083 174.600 -0.076 0.000 1.149 111 S CA 0.287 58.485 58.200 -0.003 0.000 0.837 111 S CB 2.210 65.426 63.200 0.026 0.000 1.124 111 S HN 0.821 nan 8.310 nan 0.000 0.465 112 A N 1.912 124.644 122.820 -0.147 0.000 2.220 112 A HA 0.700 5.020 4.320 -0.000 0.000 0.211 112 A C 1.128 178.561 177.584 -0.253 0.000 1.176 112 A CA 0.617 52.567 52.037 -0.144 0.000 0.834 112 A CB -0.773 18.162 19.000 -0.109 0.000 0.868 112 A HN 1.488 nan 8.150 nan 0.000 0.488 113 A N 1.154 123.695 122.820 -0.466 0.000 2.584 113 A HA 0.299 4.619 4.320 -0.000 0.000 0.239 113 A C 0.285 177.479 177.584 -0.651 0.000 1.043 113 A CA 0.379 51.966 52.037 -0.751 0.000 0.756 113 A CB -0.216 17.884 19.000 -1.499 0.000 0.963 113 A HN 0.553 nan 8.150 nan 0.000 0.511 114 K N 1.699 121.902 120.400 -0.328 0.000 2.095 114 K HA 0.442 4.762 4.320 -0.000 0.000 0.252 114 K C 0.071 176.699 176.600 0.046 0.000 0.977 114 K CA -0.551 55.676 56.287 -0.100 0.000 0.900 114 K CB 0.718 33.191 32.500 -0.045 0.000 1.060 114 K HN 0.577 nan 8.250 nan 0.000 0.449 115 T N 2.157 116.817 114.554 0.177 0.000 2.866 115 T HA 0.024 4.374 4.350 -0.000 0.000 0.293 115 T C -0.385 174.453 174.700 0.229 0.000 1.005 115 T CA 0.489 62.757 62.100 0.280 0.000 1.162 115 T CB -0.060 68.925 68.868 0.195 0.000 0.968 115 T HN 0.463 nan 8.240 nan 0.000 0.530 116 T N 2.888 117.632 114.554 0.316 0.000 3.011 116 T HA 0.573 4.923 4.350 -0.000 0.000 0.303 116 T C 0.024 174.882 174.700 0.263 0.000 0.997 116 T CA -0.726 61.512 62.100 0.230 0.000 1.007 116 T CB 1.399 70.363 68.868 0.160 0.000 1.017 116 T HN 0.759 nan 8.240 nan 0.000 0.443 117 A N 5.078 128.024 122.820 0.211 0.000 2.445 117 A HA 0.583 4.903 4.320 -0.000 0.000 0.242 117 A C -2.136 175.478 177.584 0.050 0.000 1.075 117 A CA -1.031 51.113 52.037 0.178 0.000 0.777 117 A CB -0.262 18.817 19.000 0.132 0.000 1.013 117 A HN 0.535 nan 8.150 nan 0.000 0.493 118 P HA 0.197 nan 4.420 nan 0.000 0.285 118 P C -0.479 176.726 177.300 -0.159 0.000 1.259 118 P CA -0.159 62.863 63.100 -0.129 0.000 0.794 118 P CB 1.202 32.669 31.700 -0.387 0.000 0.940 119 S N 2.153 117.738 115.700 -0.193 0.000 2.452 119 S HA 0.364 4.834 4.470 -0.000 0.000 0.284 119 S C 0.098 174.325 174.600 -0.622 0.000 1.171 119 S CA -0.689 57.301 58.200 -0.349 0.000 1.064 119 S CB 0.307 63.324 63.200 -0.306 0.000 0.967 119 S HN 0.228 nan 8.310 nan 0.000 0.484 120 V N 4.587 124.183 119.914 -0.530 0.000 2.439 120 V HA 0.424 4.543 4.120 -0.000 0.000 0.282 120 V C -1.044 174.782 176.094 -0.446 0.000 1.039 120 V CA -0.573 61.459 62.300 -0.448 0.000 0.913 120 V CB 0.103 31.780 31.823 -0.243 0.000 0.983 120 V HN 0.850 nan 8.190 nan 0.000 0.460 121 Y N 5.476 125.767 120.300 -0.015 0.000 2.446 121 Y HA 0.566 5.116 4.550 -0.000 0.000 0.345 121 Y C -2.341 173.569 175.900 0.016 0.000 0.984 121 Y CA -3.238 54.866 58.100 0.007 0.000 1.058 121 Y CB 2.203 40.673 38.460 0.016 0.000 1.220 121 Y HN 0.406 nan 8.280 nan 0.000 0.455 122 P HA 0.217 nan 4.420 nan 0.000 0.297 122 P C -1.054 176.326 177.300 0.134 0.000 1.342 122 P CA -0.217 62.974 63.100 0.151 0.000 0.801 122 P CB 1.198 32.983 31.700 0.141 0.000 0.920 123 L N 4.856 126.154 121.223 0.126 0.000 2.305 123 L HA 0.429 4.769 4.340 -0.000 0.000 0.281 123 L C 0.434 177.319 176.870 0.025 0.000 1.085 123 L CA -0.497 54.391 54.840 0.080 0.000 0.813 123 L CB 1.406 43.516 42.059 0.085 0.000 1.157 123 L HN 0.208 nan 8.230 nan 0.000 0.436 124 V N 3.585 123.506 119.914 0.012 0.000 2.789 124 V HA 0.471 4.591 4.120 -0.000 0.000 0.311 124 V C -2.150 173.933 176.094 -0.018 0.000 1.073 124 V CA -1.758 60.525 62.300 -0.028 0.000 0.921 124 V CB 1.988 33.872 31.823 0.102 0.000 1.009 124 V HN 0.646 nan 8.190 nan 0.000 0.426 125 P HA -0.041 nan 4.420 nan 0.000 0.264 125 P C -0.066 177.263 177.300 0.049 0.000 1.179 125 P CA 0.370 63.468 63.100 -0.003 0.000 0.763 125 P CB 0.769 32.480 31.700 0.018 0.000 0.806 126 V N 4.763 124.698 119.914 0.034 0.000 2.540 126 V HA -0.057 4.063 4.120 -0.000 0.000 0.297 126 V C 0.295 176.420 176.094 0.052 0.000 1.024 126 V CA -0.375 61.948 62.300 0.037 0.000 1.105 126 V CB -0.609 31.228 31.823 0.024 0.000 0.938 126 V HN 0.743 nan 8.190 nan 0.000 0.482 127 C N 7.390 126.723 119.300 0.055 0.000 1.986 127 C HA 0.376 4.836 4.460 -0.000 0.000 0.404 127 C C 1.754 176.773 174.990 0.048 0.000 1.551 127 C CA 0.749 59.800 59.018 0.056 0.000 1.457 127 C CB -2.235 25.530 27.740 0.042 0.000 2.639 127 C HN 1.696 nan 8.230 nan 0.000 0.590 128 G N 2.845 111.678 108.800 0.057 0.000 3.692 128 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.265 128 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.265 128 G C 0.864 175.797 174.900 0.054 0.000 1.733 128 G CA 0.214 45.342 45.100 0.047 0.000 1.144 128 G HN 2.125 nan 8.290 nan 0.000 0.602 129 G N 1.003 109.828 108.800 0.042 0.000 2.113 129 G HA2 0.133 4.093 3.960 -0.000 0.000 0.259 129 G HA3 0.133 4.093 3.960 -0.000 0.000 0.259 129 G C 1.102 176.031 174.900 0.047 0.000 0.734 129 G CA 2.269 47.392 45.100 0.038 0.000 0.919 129 G HN 2.217 nan 8.290 nan 0.000 0.431 130 T N -4.152 110.436 114.554 0.055 0.000 3.091 130 T HA 0.205 4.555 4.350 -0.000 0.000 0.277 130 T C 0.963 175.691 174.700 0.046 0.000 0.996 130 T CA 0.288 62.428 62.100 0.066 0.000 0.897 130 T CB 0.362 69.291 68.868 0.102 0.000 1.109 130 T HN 0.112 nan 8.240 nan 0.000 0.534 131 T N 3.101 117.676 114.554 0.034 0.000 2.669 131 T HA 0.442 4.792 4.350 -0.000 0.000 0.245 131 T C 0.621 175.334 174.700 0.022 0.000 1.053 131 T CA 1.161 63.276 62.100 0.025 0.000 1.387 131 T CB -1.105 67.775 68.868 0.020 0.000 1.045 131 T HN 0.963 nan 8.240 nan 0.000 0.531 132 G N 1.505 110.318 108.800 0.023 0.000 2.350 132 G HA2 0.219 4.179 3.960 -0.000 0.000 0.304 132 G HA3 0.219 4.179 3.960 -0.000 0.000 0.304 132 G C 0.599 175.511 174.900 0.020 0.000 1.421 132 G CA -0.205 44.906 45.100 0.018 0.000 0.934 132 G HN 0.382 nan 8.290 nan 0.000 0.632 133 S N -1.135 114.574 115.700 0.014 0.000 2.447 133 S HA 0.246 4.716 4.470 -0.000 0.000 0.233 133 S C 1.319 175.928 174.600 0.015 0.000 1.006 133 S CA 1.499 59.707 58.200 0.013 0.000 0.957 133 S CB -0.313 62.892 63.200 0.007 0.000 0.773 133 S HN 2.000 nan 8.310 nan 0.000 0.507 134 S N -0.304 115.403 115.700 0.012 0.000 2.671 134 S HA 0.791 5.261 4.470 -0.000 0.000 0.299 134 S C -1.017 173.589 174.600 0.010 0.000 1.116 134 S CA -0.751 57.452 58.200 0.006 0.000 0.912 134 S CB 1.979 65.171 63.200 -0.013 0.000 1.130 134 S HN 0.428 nan 8.310 nan 0.000 0.501 135 V N 1.027 120.937 119.914 -0.006 0.000 2.686 135 V HA 0.660 4.780 4.120 -0.000 0.000 0.306 135 V C -1.066 174.955 176.094 -0.122 0.000 1.065 135 V CA -0.158 62.127 62.300 -0.025 0.000 0.894 135 V CB 2.087 33.945 31.823 0.058 0.000 1.004 135 V HN 1.126 nan 8.190 nan 0.000 0.424 136 T N 8.211 122.684 114.554 -0.137 0.000 2.767 136 T HA 0.620 4.970 4.350 -0.000 0.000 0.284 136 T C -0.262 174.279 174.700 -0.266 0.000 0.973 136 T CA -0.135 61.857 62.100 -0.180 0.000 0.996 136 T CB 0.793 69.609 68.868 -0.087 0.000 0.927 136 T HN 0.534 nan 8.240 nan 0.000 0.456 137 L N 1.957 122.953 121.223 -0.377 0.000 2.332 137 L HA 0.908 5.248 4.340 -0.000 0.000 0.269 137 L C 0.785 177.546 176.870 -0.181 0.000 1.016 137 L CA -0.954 53.642 54.840 -0.406 0.000 0.809 137 L CB 1.666 43.342 42.059 -0.638 0.000 1.280 137 L HN 0.746 nan 8.230 nan 0.000 0.447 138 G N -0.818 107.991 108.800 0.016 0.000 2.694 138 G HA2 0.581 4.541 3.960 -0.000 0.000 0.290 138 G HA3 0.581 4.541 3.960 -0.000 0.000 0.290 138 G C -2.177 172.946 174.900 0.372 0.000 1.386 138 G CA -0.353 44.883 45.100 0.227 0.000 0.872 138 G HN 0.636 nan 8.290 nan 0.000 0.475 139 c N 0.434 119.236 118.600 0.337 0.000 2.608 139 c HA 0.751 5.321 4.570 -0.000 0.000 0.325 139 c C -1.395 172.755 174.090 0.101 0.000 1.147 139 c CA -0.672 55.743 56.329 0.144 0.000 1.359 139 c CB 0.669 43.102 42.510 -0.128 0.000 1.912 139 c HN 0.826 nan 8.230 nan 0.000 0.466 140 L N 6.404 127.670 121.223 0.072 0.000 2.349 140 L HA 0.737 5.077 4.340 -0.000 0.000 0.278 140 L C -0.805 176.049 176.870 -0.027 0.000 0.996 140 L CA -0.048 54.837 54.840 0.075 0.000 0.825 140 L CB 1.827 43.985 42.059 0.165 0.000 1.243 140 L HN 0.501 nan 8.230 nan 0.000 0.412 141 V N 5.508 125.391 119.914 -0.052 0.000 2.240 141 V HA 0.401 4.521 4.120 -0.000 0.000 0.265 141 V C 0.113 176.189 176.094 -0.029 0.000 1.073 141 V CA -0.630 61.577 62.300 -0.155 0.000 0.857 141 V CB 0.467 32.123 31.823 -0.278 0.000 1.114 141 V HN 0.751 nan 8.190 nan 0.000 0.469 142 K N 2.934 123.317 120.400 -0.029 0.000 2.138 142 K HA 0.632 4.952 4.320 -0.000 0.000 0.263 142 K C 0.788 177.458 176.600 0.117 0.000 0.965 142 K CA 0.251 56.596 56.287 0.096 0.000 0.868 142 K CB 1.505 34.083 32.500 0.130 0.000 1.083 142 K HN 0.836 nan 8.250 nan 0.000 0.443 143 G N 3.225 112.132 108.800 0.178 0.000 2.289 143 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.280 143 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.280 143 G C -0.824 174.190 174.900 0.189 0.000 1.089 143 G CA 0.857 46.041 45.100 0.140 0.000 0.939 143 G HN 0.669 nan 8.290 nan 0.000 0.499 144 Y N -2.042 118.275 120.300 0.029 0.000 2.621 144 Y HA 0.914 5.464 4.550 -0.000 0.000 0.334 144 Y C -0.604 175.436 175.900 0.232 0.000 1.074 144 Y CA -3.822 54.273 58.100 -0.009 0.000 1.149 144 Y CB 1.435 39.697 38.460 -0.331 0.000 1.302 144 Y HN 0.638 nan 8.280 nan 0.000 0.501 145 F N 2.324 122.293 119.950 0.032 0.000 2.662 145 F HA 0.538 5.065 4.527 -0.000 0.000 0.319 145 F C -3.175 172.811 175.800 0.309 0.000 1.079 145 F CA -1.604 56.466 58.000 0.117 0.000 1.062 145 F CB 1.891 40.922 39.000 0.051 0.000 1.299 145 F HN 0.511 nan 8.300 nan 0.000 0.487 146 P HA 0.331 nan 4.420 nan 0.000 0.314 146 P C -1.012 176.184 177.300 -0.174 0.000 1.306 146 P CA -0.286 62.377 63.100 -0.729 0.000 0.782 146 P CB 1.523 32.771 31.700 -0.753 0.000 1.337 147 E N 0.010 119.967 120.200 -0.406 0.000 2.391 147 E HA 0.198 4.548 4.350 -0.000 0.000 0.255 147 E C -1.666 174.907 176.600 -0.045 0.000 1.187 147 E CA -1.149 55.127 56.400 -0.207 0.000 0.941 147 E CB -0.387 29.050 29.700 -0.440 0.000 1.010 147 E HN 0.465 nan 8.360 nan 0.000 0.458 148 P HA 0.317 nan 4.420 nan 0.000 0.344 148 P C -0.928 176.485 177.300 0.189 0.000 1.282 148 P CA -0.465 62.668 63.100 0.055 0.000 0.769 148 P CB 0.982 32.679 31.700 -0.005 0.000 1.561 149 V N -0.200 119.752 119.914 0.063 0.000 3.029 149 V HA 0.176 4.296 4.120 -0.000 0.000 0.252 149 V C -0.508 175.532 176.094 -0.090 0.000 1.161 149 V CA -0.155 62.126 62.300 -0.033 0.000 0.948 149 V CB 0.500 32.119 31.823 -0.340 0.000 1.055 149 V HN 0.904 nan 8.190 nan 0.000 0.496 150 T N 4.554 119.069 114.554 -0.066 0.000 2.918 150 T HA 0.673 5.023 4.350 -0.000 0.000 0.302 150 T C -0.541 174.088 174.700 -0.119 0.000 1.045 150 T CA -0.228 61.827 62.100 -0.076 0.000 1.114 150 T CB 1.497 70.331 68.868 -0.056 0.000 0.965 150 T HN 1.471 nan 8.240 nan 0.000 0.540 151 L N 1.698 122.842 121.223 -0.132 0.000 2.464 151 L HA 0.830 5.170 4.340 -0.000 0.000 0.266 151 L C -0.429 176.318 176.870 -0.204 0.000 0.965 151 L CA -0.375 54.343 54.840 -0.205 0.000 0.833 151 L CB 1.922 43.830 42.059 -0.253 0.000 1.296 151 L HN 1.159 nan 8.230 nan 0.000 0.405 152 T N -0.500 113.906 114.554 -0.248 0.000 2.865 152 T HA 0.736 5.086 4.350 -0.000 0.000 0.294 152 T C -1.244 173.294 174.700 -0.269 0.000 1.119 152 T CA -0.534 61.465 62.100 -0.167 0.000 1.007 152 T CB 1.030 69.867 68.868 -0.051 0.000 1.225 152 T HN 0.616 nan 8.240 nan 0.000 0.515 153 W N 0.605 121.888 121.300 -0.028 0.000 2.606 153 W HA 0.582 5.242 4.660 -0.000 0.000 0.332 153 W C 0.053 176.564 176.519 -0.012 0.000 1.052 153 W CA -0.318 57.014 57.345 -0.022 0.000 1.223 153 W CB 0.781 30.222 29.460 -0.031 0.000 1.383 153 W HN 0.782 nan 8.180 nan 0.000 0.524 154 N N 1.919 120.774 118.700 0.258 0.000 2.667 154 N HA -0.232 4.508 4.740 -0.000 0.000 0.263 154 N C 0.183 175.749 175.510 0.093 0.000 1.038 154 N CA 1.468 54.611 53.050 0.154 0.000 0.749 154 N CB -1.487 37.087 38.487 0.146 0.000 0.892 154 N HN 0.564 nan 8.380 nan 0.000 0.546 155 S N -2.104 113.629 115.700 0.055 0.000 3.420 155 S HA -0.196 4.274 4.470 -0.000 0.000 0.367 155 S C 1.521 176.139 174.600 0.029 0.000 1.063 155 S CA 2.065 60.280 58.200 0.024 0.000 1.073 155 S CB -1.429 61.784 63.200 0.021 0.000 0.905 155 S HN 1.469 nan 8.310 nan 0.000 0.485 156 G N -0.932 107.898 108.800 0.050 0.000 2.279 156 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.223 156 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.223 156 G C 0.980 175.915 174.900 0.059 0.000 1.015 156 G CA 0.603 45.732 45.100 0.048 0.000 0.621 156 G HN 0.768 nan 8.290 nan 0.000 0.506 157 S N 0.045 115.780 115.700 0.060 0.000 2.368 157 S HA -0.036 4.434 4.470 -0.000 0.000 0.226 157 S C 1.238 175.869 174.600 0.051 0.000 1.044 157 S CA 1.097 59.327 58.200 0.050 0.000 1.062 157 S CB -0.156 63.075 63.200 0.051 0.000 0.931 157 S HN 0.491 nan 8.310 nan 0.000 0.440 158 L N 2.161 123.433 121.223 0.083 0.000 2.325 158 L HA 0.153 4.492 4.340 -0.000 0.000 0.284 158 L C 0.884 177.795 176.870 0.068 0.000 1.089 158 L CA -0.219 54.653 54.840 0.054 0.000 0.836 158 L CB 0.937 43.029 42.059 0.054 0.000 1.184 158 L HN 0.328 nan 8.230 nan 0.000 0.444 159 S N -0.275 115.433 115.700 0.012 0.000 2.691 159 S HA 0.056 4.526 4.470 -0.000 0.000 0.258 159 S C 0.634 175.207 174.600 -0.045 0.000 1.078 159 S CA -0.182 58.024 58.200 0.010 0.000 1.000 159 S CB 0.464 63.670 63.200 0.011 0.000 0.942 159 S HN 0.494 nan 8.310 nan 0.000 0.521 160 S N 1.066 116.725 115.700 -0.068 0.000 2.584 160 S HA 0.516 4.986 4.470 -0.000 0.000 0.273 160 S C 1.107 175.610 174.600 -0.163 0.000 1.311 160 S CA 0.575 58.716 58.200 -0.098 0.000 1.034 160 S CB 0.241 63.397 63.200 -0.074 0.000 0.939 160 S HN 1.778 nan 8.310 nan 0.000 0.513 161 G N 1.934 110.611 108.800 -0.205 0.000 2.246 161 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.273 161 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.273 161 G C -0.213 174.451 174.900 -0.394 0.000 1.055 161 G CA 0.248 45.176 45.100 -0.287 0.000 0.851 161 G HN 1.075 nan 8.290 nan 0.000 0.500 162 V N 1.057 120.729 119.914 -0.404 0.000 2.680 162 V HA 0.670 4.790 4.120 -0.000 0.000 0.309 162 V C -0.371 175.487 176.094 -0.393 0.000 1.052 162 V CA -1.082 61.027 62.300 -0.319 0.000 0.908 162 V CB 2.058 33.833 31.823 -0.081 0.000 1.001 162 V HN 0.391 nan 8.190 nan 0.000 0.431 163 H N 1.759 120.755 119.070 -0.122 0.000 2.953 163 H HA 0.350 4.906 4.556 -0.000 0.000 0.290 163 H C -0.452 174.601 175.328 -0.457 0.000 1.113 163 H CA -0.434 55.391 56.048 -0.372 0.000 1.454 163 H CB 1.693 31.116 29.762 -0.564 0.000 1.525 163 H HN 0.517 nan 8.280 nan 0.000 0.505 164 T N 4.827 119.281 114.554 -0.167 0.000 2.727 164 T HA 0.263 4.613 4.350 -0.000 0.000 0.298 164 T C 0.416 175.011 174.700 -0.175 0.000 0.942 164 T CA -0.343 61.716 62.100 -0.068 0.000 0.997 164 T CB -0.219 68.656 68.868 0.011 0.000 0.917 164 T HN 0.141 nan 8.240 nan 0.000 0.487 165 F N 3.933 123.937 119.950 0.091 0.000 2.382 165 F HA 0.387 4.914 4.527 -0.000 0.000 0.331 165 F C -1.675 174.157 175.800 0.054 0.000 1.121 165 F CA -2.686 55.351 58.000 0.061 0.000 1.183 165 F CB -0.265 38.767 39.000 0.054 0.000 1.207 165 F HN 0.325 nan 8.300 nan 0.000 0.555 166 P HA 0.120 nan 4.420 nan 0.000 0.265 166 P C -0.673 176.722 177.300 0.158 0.000 1.193 166 P CA -0.090 63.094 63.100 0.140 0.000 0.765 166 P CB 0.416 32.183 31.700 0.112 0.000 0.823 167 A N 3.296 126.196 122.820 0.133 0.000 2.429 167 A HA 0.398 4.718 4.320 -0.000 0.000 0.242 167 A C -0.415 177.285 177.584 0.192 0.000 1.088 167 A CA 0.566 52.709 52.037 0.177 0.000 0.784 167 A CB -0.267 18.823 19.000 0.149 0.000 1.038 167 A HN 0.473 nan 8.150 nan 0.000 0.501 168 L N -0.145 121.224 121.223 0.243 0.000 2.424 168 L HA 0.412 4.752 4.340 -0.000 0.000 0.258 168 L C -0.408 176.575 176.870 0.188 0.000 0.995 168 L CA -0.388 54.575 54.840 0.205 0.000 0.821 168 L CB 1.678 43.809 42.059 0.120 0.000 1.383 168 L HN 0.685 nan 8.230 nan 0.000 0.410 169 L N 2.310 123.581 121.223 0.079 0.000 2.369 169 L HA 0.321 4.661 4.340 -0.000 0.000 0.279 169 L C 0.019 176.854 176.870 -0.059 0.000 1.108 169 L CA 0.089 54.861 54.840 -0.113 0.000 0.852 169 L CB 0.620 42.593 42.059 -0.144 0.000 1.169 169 L HN 0.629 nan 8.230 nan 0.000 0.452 170 Q N 3.513 123.271 119.800 -0.071 0.000 2.401 170 Q HA 0.195 4.535 4.340 -0.000 0.000 0.260 170 Q C 0.022 175.994 176.000 -0.048 0.000 1.034 170 Q CA -0.440 55.346 55.803 -0.028 0.000 0.737 170 Q CB 1.109 29.857 28.738 0.016 0.000 1.227 170 Q HN 0.731 nan 8.270 nan 0.000 0.488 171 S N 2.154 117.825 115.700 -0.049 0.000 3.436 171 S HA -0.250 4.220 4.470 -0.000 0.000 0.393 171 S C 0.936 175.486 174.600 -0.083 0.000 0.914 171 S CA 0.869 59.037 58.200 -0.052 0.000 1.317 171 S CB -2.283 60.900 63.200 -0.030 0.000 0.920 171 S HN 1.646 nan 8.310 nan 0.000 0.564 172 G N 0.668 109.397 108.800 -0.119 0.000 2.377 172 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.250 172 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.250 172 G C 0.158 174.928 174.900 -0.216 0.000 1.039 172 G CA 0.516 45.514 45.100 -0.170 0.000 0.625 172 G HN 1.112 nan 8.290 nan 0.000 0.526 173 L N -0.994 120.128 121.223 -0.169 0.000 2.347 173 L HA 0.749 5.089 4.340 -0.000 0.000 0.268 173 L C 0.199 176.901 176.870 -0.280 0.000 1.019 173 L CA -1.508 53.246 54.840 -0.144 0.000 0.806 173 L CB 0.841 42.884 42.059 -0.027 0.000 1.339 173 L HN 0.056 nan 8.230 nan 0.000 0.463 174 Y N -0.750 119.432 120.300 -0.197 0.000 2.361 174 Y HA 0.431 4.981 4.550 -0.000 0.000 0.332 174 Y C 0.058 175.933 175.900 -0.043 0.000 1.101 174 Y CA -0.475 57.445 58.100 -0.300 0.000 1.137 174 Y CB 2.020 39.999 38.460 -0.801 0.000 1.207 174 Y HN 0.318 nan 8.280 nan 0.000 0.463 175 T N 4.882 119.606 114.554 0.283 0.000 2.881 175 T HA 0.601 4.951 4.350 -0.000 0.000 0.290 175 T C -1.401 173.469 174.700 0.283 0.000 1.000 175 T CA -0.638 61.639 62.100 0.294 0.000 0.978 175 T CB 0.999 69.967 68.868 0.167 0.000 0.997 175 T HN 0.559 nan 8.240 nan 0.000 0.443 176 L N 2.667 124.040 121.223 0.249 0.000 2.371 176 L HA 0.917 5.257 4.340 -0.000 0.000 0.262 176 L C -0.991 175.959 176.870 0.133 0.000 1.006 176 L CA -0.443 54.506 54.840 0.181 0.000 0.818 176 L CB 2.047 44.193 42.059 0.144 0.000 1.354 176 L HN 0.769 nan 8.230 nan 0.000 0.415 177 S N 1.460 117.273 115.700 0.189 0.000 2.536 177 S HA 0.704 5.174 4.470 -0.000 0.000 0.271 177 S C -0.991 173.849 174.600 0.399 0.000 1.134 177 S CA -0.673 57.656 58.200 0.214 0.000 0.897 177 S CB 1.675 64.960 63.200 0.141 0.000 1.094 177 S HN 0.714 nan 8.310 nan 0.000 0.473 178 S N 1.136 117.045 115.700 0.348 0.000 2.568 178 S HA 0.884 5.354 4.470 -0.000 0.000 0.293 178 S C -0.712 174.210 174.600 0.537 0.000 1.089 178 S CA -0.310 58.150 58.200 0.433 0.000 0.945 178 S CB 1.430 64.822 63.200 0.319 0.000 1.077 178 S HN 1.525 nan 8.310 nan 0.000 0.485 179 S N 1.989 117.968 115.700 0.466 0.000 2.548 179 S HA 0.829 5.299 4.470 -0.000 0.000 0.286 179 S C -1.168 173.406 174.600 -0.043 0.000 1.098 179 S CA -0.681 57.678 58.200 0.265 0.000 0.930 179 S CB 1.464 64.852 63.200 0.314 0.000 1.070 179 S HN 1.020 nan 8.310 nan 0.000 0.480 180 V N 1.680 121.360 119.914 -0.390 0.000 2.841 180 V HA 0.810 4.930 4.120 -0.000 0.000 0.310 180 V C -1.177 174.643 176.094 -0.456 0.000 1.090 180 V CA -0.081 61.838 62.300 -0.636 0.000 0.930 180 V CB 2.333 33.322 31.823 -1.391 0.000 1.014 180 V HN 1.153 nan 8.190 nan 0.000 0.425 181 T N 5.553 119.900 114.554 -0.345 0.000 2.848 181 T HA 0.719 5.069 4.350 -0.000 0.000 0.285 181 T C -0.648 173.934 174.700 -0.198 0.000 0.995 181 T CA -0.309 61.650 62.100 -0.236 0.000 0.970 181 T CB 1.422 70.200 68.868 -0.149 0.000 0.976 181 T HN 1.132 nan 8.240 nan 0.000 0.441 182 V N 0.218 120.040 119.914 -0.152 0.000 3.102 182 V HA 0.890 5.010 4.120 -0.000 0.000 0.312 182 V C 0.396 176.472 176.094 -0.030 0.000 1.135 182 V CA -1.240 61.008 62.300 -0.086 0.000 1.022 182 V CB 1.373 33.157 31.823 -0.065 0.000 1.056 182 V HN 0.927 nan 8.190 nan 0.000 0.436 183 T N -0.144 114.407 114.554 -0.005 0.000 2.926 183 T HA 0.182 4.532 4.350 -0.000 0.000 0.307 183 T C 1.480 176.210 174.700 0.049 0.000 1.059 183 T CA 0.469 62.577 62.100 0.013 0.000 1.122 183 T CB 0.905 69.779 68.868 0.010 0.000 0.972 183 T HN 1.790 nan 8.240 nan 0.000 0.545 184 S N 2.786 118.517 115.700 0.052 0.000 2.392 184 S HA -0.290 4.180 4.470 -0.000 0.000 0.232 184 S C 1.676 176.324 174.600 0.081 0.000 1.041 184 S CA 1.544 59.793 58.200 0.081 0.000 1.026 184 S CB -0.988 62.247 63.200 0.058 0.000 0.845 184 S HN 0.976 nan 8.310 nan 0.000 0.465 185 N N 1.173 119.901 118.700 0.048 0.000 2.446 185 N HA 0.013 4.753 4.740 -0.000 0.000 0.179 185 N C 1.252 176.780 175.510 0.030 0.000 1.054 185 N CA 1.269 54.336 53.050 0.027 0.000 0.905 185 N CB -1.297 37.197 38.487 0.012 0.000 0.973 185 N HN 0.414 nan 8.380 nan 0.000 0.448 186 T N -0.704 113.887 114.554 0.060 0.000 2.643 186 T HA -0.114 4.236 4.350 -0.000 0.000 0.264 186 T C 0.017 174.782 174.700 0.109 0.000 1.045 186 T CA 1.101 63.245 62.100 0.073 0.000 1.155 186 T CB -0.264 68.652 68.868 0.081 0.000 0.863 186 T HN 0.452 nan 8.240 nan 0.000 0.420 187 W N 3.358 124.644 121.300 -0.022 0.000 2.512 187 W HA 0.407 5.067 4.660 -0.000 0.000 0.335 187 W C -2.170 174.343 176.519 -0.010 0.000 1.088 187 W CA -2.382 54.953 57.345 -0.016 0.000 1.236 187 W CB 1.301 30.745 29.460 -0.028 0.000 1.307 187 W HN -0.090 nan 8.180 nan 0.000 0.567 188 P HA -0.039 nan 4.420 nan 0.000 0.257 188 P C 1.131 178.082 177.300 -0.582 0.000 1.281 188 P CA 0.818 63.000 63.100 -1.530 0.000 0.826 188 P CB 0.213 30.792 31.700 -1.868 0.000 1.237 189 S N 0.013 115.526 115.700 -0.311 0.000 2.365 189 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 189 S C 1.067 175.607 174.600 -0.100 0.000 1.039 189 S CA 0.890 58.993 58.200 -0.163 0.000 1.033 189 S CB -1.087 62.057 63.200 -0.094 0.000 0.887 189 S HN 0.290 nan 8.310 nan 0.000 0.447 190 Q N 2.527 122.298 119.800 -0.048 0.000 2.314 190 Q HA 0.376 4.716 4.340 -0.000 0.000 0.259 190 Q C -0.504 175.544 176.000 0.079 0.000 0.951 190 Q CA -0.430 55.385 55.803 0.019 0.000 0.909 190 Q CB 1.480 30.245 28.738 0.046 0.000 1.236 190 Q HN 0.540 nan 8.270 nan 0.000 0.444 191 T N 0.336 114.936 114.554 0.077 0.000 2.933 191 T HA 0.199 4.549 4.350 -0.000 0.000 0.306 191 T C 0.185 175.008 174.700 0.206 0.000 1.045 191 T CA 0.045 62.229 62.100 0.139 0.000 1.143 191 T CB 0.266 69.194 68.868 0.099 0.000 1.003 191 T HN 0.428 nan 8.240 nan 0.000 0.540 192 I N 2.502 123.250 120.570 0.297 0.000 2.447 192 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 192 I C 0.018 176.313 176.117 0.297 0.000 1.023 192 I CA -0.668 60.800 61.300 0.280 0.000 1.083 192 I CB 2.090 40.231 38.000 0.235 0.000 1.245 192 I HN 0.729 nan 8.210 nan 0.000 0.434 193 T N 4.529 119.251 114.554 0.280 0.000 2.885 193 T HA 0.259 4.609 4.350 -0.000 0.000 0.285 193 T C -0.926 173.872 174.700 0.162 0.000 1.019 193 T CA -0.387 61.836 62.100 0.205 0.000 1.010 193 T CB 1.904 70.836 68.868 0.108 0.000 1.022 193 T HN 0.608 nan 8.240 nan 0.000 0.466 194 c N 4.038 122.592 118.600 -0.077 0.000 2.264 194 c HA 0.528 5.098 4.570 -0.000 0.000 0.324 194 c C -0.122 173.767 174.090 -0.336 0.000 1.267 194 c CA -0.893 55.122 56.329 -0.523 0.000 1.618 194 c CB -1.587 40.462 42.510 -0.767 0.000 2.278 194 c HN 0.929 nan 8.230 nan 0.000 0.499 195 N N 4.079 122.581 118.700 -0.331 0.000 2.422 195 N HA 0.545 5.285 4.740 -0.000 0.000 0.266 195 N C -1.206 174.160 175.510 -0.239 0.000 1.007 195 N CA -0.519 52.404 53.050 -0.211 0.000 0.941 195 N CB 1.564 39.967 38.487 -0.141 0.000 1.115 195 N HN 0.457 nan 8.380 nan 0.000 0.492 196 V N 1.535 121.331 119.914 -0.196 0.000 2.443 196 V HA 0.678 4.798 4.120 -0.000 0.000 0.293 196 V C -0.434 175.578 176.094 -0.136 0.000 1.021 196 V CA -0.707 61.474 62.300 -0.199 0.000 0.848 196 V CB 1.193 32.875 31.823 -0.236 0.000 0.998 196 V HN 0.796 nan 8.190 nan 0.000 0.424 197 A N 3.170 125.924 122.820 -0.110 0.000 2.342 197 A HA 0.713 5.033 4.320 -0.000 0.000 0.323 197 A C -0.598 176.987 177.584 0.001 0.000 1.125 197 A CA -0.502 51.504 52.037 -0.052 0.000 0.785 197 A CB 0.835 19.806 19.000 -0.048 0.000 1.221 197 A HN 0.979 nan 8.150 nan 0.000 0.463 198 H N 4.113 123.128 119.070 -0.091 0.000 2.530 198 H HA 0.263 4.819 4.556 -0.000 0.000 0.246 198 H C -2.160 173.155 175.328 -0.022 0.000 1.346 198 H CA -2.019 53.991 56.048 -0.063 0.000 1.424 198 H CB 1.173 30.907 29.762 -0.047 0.000 1.445 198 H HN 0.397 nan 8.280 nan 0.000 0.511 199 P HA -0.309 nan 4.420 nan 0.000 0.219 199 P C 1.452 178.592 177.300 -0.266 0.000 1.161 199 P CA 2.542 65.547 63.100 -0.158 0.000 0.909 199 P CB 0.219 31.855 31.700 -0.105 0.000 0.793 200 A N -0.101 122.424 122.820 -0.491 0.000 1.863 200 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 200 A C 2.309 179.713 177.584 -0.300 0.000 1.233 200 A CA 3.377 55.152 52.037 -0.437 0.000 0.655 200 A CB -1.811 16.852 19.000 -0.562 0.000 0.839 200 A HN 0.385 nan 8.150 nan 0.000 0.454 201 S N -0.474 115.009 115.700 -0.361 0.000 2.603 201 S HA 0.200 4.670 4.470 -0.000 0.000 0.220 201 S C 0.682 175.272 174.600 -0.018 0.000 0.967 201 S CA 0.993 59.176 58.200 -0.030 0.000 0.920 201 S CB -0.858 62.462 63.200 0.200 0.000 0.773 201 S HN 2.078 nan 8.310 nan 0.000 0.529 202 S N -0.971 114.684 115.700 -0.074 0.000 3.711 202 S HA -0.157 4.313 4.470 -0.000 0.000 0.374 202 S C -0.072 174.529 174.600 0.001 0.000 0.969 202 S CA 0.652 58.830 58.200 -0.036 0.000 1.198 202 S CB -2.878 60.309 63.200 -0.023 0.000 0.903 202 S HN 0.566 nan 8.310 nan 0.000 0.493 203 T N 2.144 116.714 114.554 0.028 0.000 2.829 203 T HA 0.570 4.920 4.350 -0.000 0.000 0.282 203 T C 0.003 174.708 174.700 0.008 0.000 0.990 203 T CA -0.679 61.445 62.100 0.039 0.000 1.028 203 T CB 1.306 70.227 68.868 0.087 0.000 0.951 203 T HN 0.491 nan 8.240 nan 0.000 0.460 204 K N 2.815 123.209 120.400 -0.010 0.000 2.621 204 K HA 0.541 4.861 4.320 -0.000 0.000 0.233 204 K C -1.227 175.352 176.600 -0.036 0.000 0.972 204 K CA -0.543 55.727 56.287 -0.027 0.000 0.988 204 K CB 1.591 34.079 32.500 -0.021 0.000 1.187 204 K HN 0.289 nan 8.250 nan 0.000 0.471 205 V N 1.545 121.423 119.914 -0.059 0.000 2.667 205 V HA 0.390 4.510 4.120 -0.000 0.000 0.308 205 V C -0.454 175.593 176.094 -0.078 0.000 1.048 205 V CA -0.796 61.465 62.300 -0.066 0.000 0.928 205 V CB 1.981 33.750 31.823 -0.090 0.000 1.004 205 V HN 0.611 nan 8.190 nan 0.000 0.444 206 D N 2.718 123.084 120.400 -0.056 0.000 2.620 206 D HA 0.376 5.016 4.640 -0.000 0.000 0.252 206 D C -0.730 175.552 176.300 -0.031 0.000 1.207 206 D CA -0.545 53.425 54.000 -0.051 0.000 0.884 206 D CB 2.435 43.221 40.800 -0.024 0.000 1.262 206 D HN 0.395 nan 8.370 nan 0.000 0.552 207 K N 1.863 122.238 120.400 -0.042 0.000 2.293 207 K HA 0.178 4.498 4.320 -0.000 0.000 0.267 207 K C -0.321 176.312 176.600 0.054 0.000 1.010 207 K CA -0.757 55.532 56.287 0.003 0.000 0.875 207 K CB 1.052 33.543 32.500 -0.015 0.000 1.106 207 K HN -0.006 nan 8.250 nan 0.000 0.450 208 K N 5.034 125.485 120.400 0.085 0.000 2.258 208 K HA 0.199 4.519 4.320 -0.000 0.000 0.284 208 K C -0.657 176.049 176.600 0.177 0.000 1.051 208 K CA -0.608 55.759 56.287 0.133 0.000 0.923 208 K CB 0.556 33.123 32.500 0.112 0.000 1.046 208 K HN 0.530 nan 8.250 nan 0.000 0.474 209 I N 4.167 124.885 120.570 0.247 0.000 2.347 209 I HA 0.083 4.253 4.170 -0.000 0.000 0.294 209 I C 0.324 176.693 176.117 0.420 0.000 1.090 209 I CA -0.048 61.422 61.300 0.282 0.000 1.314 209 I CB 0.523 38.646 38.000 0.206 0.000 1.423 209 I HN 0.497 nan 8.210 nan 0.000 0.503 210 E N 8.043 128.433 120.200 0.316 0.000 2.204 210 E HA 0.532 4.882 4.350 -0.000 0.000 0.276 210 E C -2.334 174.467 176.600 0.335 0.000 0.974 210 E CA -1.936 54.632 56.400 0.279 0.000 0.815 210 E CB 1.067 30.860 29.700 0.155 0.000 1.119 210 E HN 0.250 nan 8.360 nan 0.000 0.393 211 P HA 0.078 nan 4.420 nan 0.000 0.272 211 P C -0.574 176.830 177.300 0.173 0.000 1.248 211 P CA 0.005 63.276 63.100 0.285 0.000 0.799 211 P CB 0.577 32.307 31.700 0.050 0.000 0.997 212 R N -0.258 120.332 120.500 0.150 0.000 2.527 212 R HA 0.632 4.972 4.340 -0.000 0.000 0.243 212 R C -0.364 175.972 176.300 0.061 0.000 1.206 212 R CA -0.892 55.264 56.100 0.094 0.000 1.134 212 R CB 0.188 30.539 30.300 0.085 0.000 1.347 212 R HN 0.217 nan 8.270 nan 0.000 0.580 213 V N 0.000 119.941 119.914 0.045 0.000 2.409 213 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 213 V CA 0.000 62.318 62.300 0.030 0.000 1.235 213 V CB 0.000 31.839 31.823 0.027 0.000 1.184 213 V HN 0.000 nan 8.190 nan 0.000 0.556