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 3hej_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATSTKKLHKE PATLIKAIDG DTVKLMYKGQ PMTFRLLLVD TPEXXXXXXF DATA SEQUENCE NEKYGPEASA FRKKMVENAK KIEVEFDKGQ RTDKYGRGLA YIYADGKMVN DATA SEQUENCE EALVRQGLAK VAYVYKGNNT HEQLLRKAEA QAKKEKLNIW S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.614 177.584 0.051 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 T N -2.175 112.410 114.554 0.052 0.000 2.993 2 T HA 0.352 4.703 4.350 0.001 0.000 0.260 2 T C 0.970 175.727 174.700 0.095 0.000 0.939 2 T CA 0.892 63.037 62.100 0.074 0.000 0.886 2 T CB -0.226 68.668 68.868 0.044 0.000 1.209 2 T HN 1.789 nan 8.240 nan 0.000 0.518 3 S N 2.678 118.414 115.700 0.060 0.000 2.558 3 S HA 0.135 4.606 4.470 0.001 0.000 0.291 3 S C 1.528 176.193 174.600 0.107 0.000 1.306 3 S CA 0.596 58.827 58.200 0.051 0.000 1.056 3 S CB 0.539 63.745 63.200 0.009 0.000 0.836 3 S HN 0.639 nan 8.310 nan 0.000 0.504 4 T N 1.855 116.476 114.554 0.111 0.000 3.129 4 T HA 0.241 4.591 4.350 0.001 0.000 0.251 4 T C 1.053 175.807 174.700 0.091 0.000 1.117 4 T CA 0.123 62.329 62.100 0.177 0.000 1.034 4 T CB -0.078 68.856 68.868 0.111 0.000 0.968 4 T HN 0.681 nan 8.240 nan 0.000 0.526 5 K N 0.419 120.834 120.400 0.024 0.000 2.393 5 K HA 0.247 4.567 4.320 0.001 0.000 0.193 5 K C 0.677 177.244 176.600 -0.056 0.000 1.026 5 K CA 0.263 56.546 56.287 -0.006 0.000 1.064 5 K CB 0.425 32.923 32.500 -0.004 0.000 0.833 5 K HN 0.355 nan 8.250 nan 0.000 0.521 6 K N 0.547 120.875 120.400 -0.120 0.000 2.316 6 K HA 0.412 4.732 4.320 0.001 0.000 0.234 6 K C -0.068 176.299 176.600 -0.388 0.000 1.054 6 K CA -0.815 55.365 56.287 -0.178 0.000 0.879 6 K CB 1.333 33.754 32.500 -0.132 0.000 1.252 6 K HN -0.145 nan 8.250 nan 0.000 0.471 7 L N 1.489 122.527 121.223 -0.308 0.000 2.475 7 L HA 0.207 4.547 4.340 0.001 0.000 0.253 7 L C 0.101 176.676 176.870 -0.493 0.000 1.198 7 L CA -0.281 54.343 54.840 -0.359 0.000 0.814 7 L CB 0.161 42.133 42.059 -0.145 0.000 1.134 7 L HN 0.419 nan 8.230 nan 0.000 0.478 8 H N 0.671 119.741 119.070 -0.001 0.000 2.589 8 H HA 0.371 4.928 4.556 0.001 0.000 0.351 8 H C -0.947 174.380 175.328 -0.001 0.000 1.074 8 H CA -0.848 55.199 56.048 -0.001 0.000 1.203 8 H CB 1.642 31.403 29.762 -0.001 0.000 1.558 8 H HN 0.400 nan 8.280 nan 0.000 0.522 9 K N 2.250 122.713 120.400 0.104 0.000 2.174 9 K HA 0.302 4.623 4.320 0.001 0.000 0.275 9 K C -0.052 176.582 176.600 0.056 0.000 1.015 9 K CA -0.322 56.000 56.287 0.059 0.000 0.933 9 K CB 1.344 33.865 32.500 0.034 0.000 1.025 9 K HN 0.579 nan 8.250 nan 0.000 0.463 10 E N 2.466 122.689 120.200 0.038 0.000 2.288 10 E HA 0.318 4.669 4.350 0.001 0.000 0.268 10 E C -2.262 174.346 176.600 0.015 0.000 0.885 10 E CA -2.060 54.355 56.400 0.024 0.000 0.767 10 E CB 1.176 30.890 29.700 0.022 0.000 1.220 10 E HN 0.459 nan 8.360 nan 0.000 0.427 11 P HA 0.404 nan 4.420 nan 0.000 0.274 11 P C -1.299 176.003 177.300 0.003 0.000 1.231 11 P CA -0.440 62.663 63.100 0.006 0.000 0.790 11 P CB 1.023 32.725 31.700 0.003 0.000 0.951 12 A N 0.978 123.799 122.820 0.002 0.000 2.587 12 A HA 0.772 5.092 4.320 0.001 0.000 0.293 12 A C -0.327 177.255 177.584 -0.003 0.000 1.087 12 A CA -0.390 51.647 52.037 -0.001 0.000 0.692 12 A CB 1.551 20.551 19.000 -0.001 0.000 1.291 12 A HN 0.703 nan 8.150 nan 0.000 0.407 13 T N -1.217 113.333 114.554 -0.006 0.000 2.831 13 T HA 0.733 5.083 4.350 0.001 0.000 0.287 13 T C -0.344 174.347 174.700 -0.014 0.000 1.070 13 T CA -0.797 61.299 62.100 -0.008 0.000 1.010 13 T CB 0.572 69.436 68.868 -0.007 0.000 1.264 13 T HN 0.580 nan 8.240 nan 0.000 0.532 14 L N 0.881 122.093 121.223 -0.018 0.000 2.395 14 L HA 0.431 4.772 4.340 0.001 0.000 0.269 14 L C 0.150 176.995 176.870 -0.041 0.000 1.133 14 L CA -0.990 53.832 54.840 -0.030 0.000 0.812 14 L CB 0.355 42.394 42.059 -0.034 0.000 1.125 14 L HN 0.548 nan 8.230 nan 0.000 0.452 15 I N 2.662 123.202 120.570 -0.050 0.000 2.556 15 I HA 0.002 4.172 4.170 0.001 0.000 0.284 15 I C 0.787 176.843 176.117 -0.102 0.000 1.114 15 I CA 0.028 61.290 61.300 -0.062 0.000 1.418 15 I CB 0.278 38.243 38.000 -0.058 0.000 1.394 15 I HN 0.547 nan 8.210 nan 0.000 0.552 16 K N 5.466 125.803 120.400 -0.105 0.000 2.530 16 K HA 0.112 4.433 4.320 0.001 0.000 0.280 16 K C 0.098 176.535 176.600 -0.272 0.000 1.004 16 K CA -0.297 55.887 56.287 -0.171 0.000 1.071 16 K CB 0.444 32.886 32.500 -0.097 0.000 0.876 16 K HN 0.748 nan 8.250 nan 0.000 0.487 17 A N 5.006 127.503 122.820 -0.540 0.000 2.520 17 A HA 0.104 4.424 4.320 0.001 0.000 0.235 17 A C 0.287 177.654 177.584 -0.362 0.000 1.065 17 A CA -0.323 51.365 52.037 -0.582 0.000 0.764 17 A CB 0.107 18.465 19.000 -1.069 0.000 1.002 17 A HN 0.650 nan 8.150 nan 0.000 0.502 18 I N 1.734 122.194 120.570 -0.183 0.000 2.638 18 I HA 0.077 4.247 4.170 0.001 0.000 0.286 18 I C 0.440 176.567 176.117 0.016 0.000 1.088 18 I CA -0.161 61.101 61.300 -0.063 0.000 1.397 18 I CB 0.256 38.236 38.000 -0.034 0.000 1.414 18 I HN 0.600 nan 8.210 nan 0.000 0.566 19 D N 3.685 124.117 120.400 0.054 0.000 2.357 19 D HA 0.133 4.774 4.640 0.001 0.000 0.242 19 D C 1.266 177.625 176.300 0.099 0.000 1.153 19 D CA -0.054 54.013 54.000 0.111 0.000 0.918 19 D CB 0.905 41.756 40.800 0.085 0.000 1.181 19 D HN 0.726 nan 8.370 nan 0.000 0.435 20 G N 0.507 109.378 108.800 0.118 0.000 2.432 20 G HA2 -0.226 3.734 3.960 0.001 0.000 0.219 20 G HA3 -0.226 3.734 3.960 0.001 0.000 0.219 20 G C 0.789 175.741 174.900 0.087 0.000 1.135 20 G CA 0.621 45.789 45.100 0.113 0.000 0.767 20 G HN 0.534 nan 8.290 nan 0.000 0.550 21 D N -0.494 119.949 120.400 0.071 0.000 2.328 21 D HA 0.089 4.730 4.640 0.001 0.000 0.221 21 D C 0.458 176.786 176.300 0.047 0.000 1.072 21 D CA 0.021 54.055 54.000 0.058 0.000 0.850 21 D CB -0.262 40.574 40.800 0.060 0.000 0.922 21 D HN -0.004 nan 8.370 nan 0.000 0.516 22 T N 0.318 114.900 114.554 0.047 0.000 2.767 22 T HA 0.491 4.841 4.350 0.001 0.000 0.284 22 T C -0.539 174.196 174.700 0.059 0.000 0.973 22 T CA -0.554 61.573 62.100 0.046 0.000 0.996 22 T CB 2.016 70.898 68.868 0.023 0.000 0.927 22 T HN -0.146 nan 8.240 nan 0.000 0.456 23 V N 5.019 124.987 119.914 0.090 0.000 2.443 23 V HA 0.399 4.520 4.120 0.001 0.000 0.293 23 V C -0.184 176.008 176.094 0.165 0.000 1.021 23 V CA -0.990 61.367 62.300 0.095 0.000 0.848 23 V CB 1.609 33.463 31.823 0.052 0.000 0.998 23 V HN 0.737 nan 8.190 nan 0.000 0.424 24 K N 5.732 126.202 120.400 0.117 0.000 2.213 24 K HA 0.821 5.142 4.320 0.001 0.000 0.270 24 K C -1.110 175.578 176.600 0.147 0.000 1.002 24 K CA -0.393 55.976 56.287 0.136 0.000 0.868 24 K CB 1.711 34.254 32.500 0.071 0.000 1.093 24 K HN 0.479 nan 8.250 nan 0.000 0.454 25 L N 1.703 123.061 121.223 0.224 0.000 2.341 25 L HA 0.501 4.842 4.340 0.001 0.000 0.254 25 L C -0.888 176.117 176.870 0.224 0.000 1.040 25 L CA -1.383 53.577 54.840 0.199 0.000 0.837 25 L CB 1.707 43.879 42.059 0.187 0.000 1.425 25 L HN 0.467 nan 8.230 nan 0.000 0.414 26 M N 1.933 121.643 119.600 0.184 0.000 2.084 26 M HA 0.324 4.804 4.480 0.001 0.000 0.351 26 M C -1.523 174.946 176.300 0.282 0.000 1.240 26 M CA -0.020 55.392 55.300 0.186 0.000 1.083 26 M CB 0.103 32.772 32.600 0.114 0.000 1.593 26 M HN 0.350 nan 8.290 nan 0.000 0.463 27 Y N 4.718 125.112 120.300 0.157 0.000 2.346 27 Y HA 0.389 4.940 4.550 0.001 0.000 0.332 27 Y C -0.294 175.689 175.900 0.137 0.000 0.985 27 Y CA -0.855 57.357 58.100 0.186 0.000 1.112 27 Y CB 1.123 39.793 38.460 0.349 0.000 1.170 27 Y HN 0.797 nan 8.280 nan 0.000 0.447 28 K N 4.986 125.204 120.400 -0.303 0.000 3.148 28 K HA -0.230 4.091 4.320 0.001 0.000 0.267 28 K C 0.856 177.390 176.600 -0.110 0.000 0.996 28 K CA 1.055 57.158 56.287 -0.307 0.000 0.737 28 K CB -1.655 30.525 32.500 -0.533 0.000 1.308 28 K HN 1.443 nan 8.250 nan 0.000 0.470 29 G N -0.525 108.256 108.800 -0.032 0.000 2.189 29 G HA2 -0.343 3.617 3.960 0.001 0.000 0.267 29 G HA3 -0.343 3.617 3.960 0.001 0.000 0.267 29 G C -0.092 174.822 174.900 0.024 0.000 0.975 29 G CA 0.930 46.030 45.100 -0.000 0.000 0.644 29 G HN 0.403 nan 8.290 nan 0.000 0.537 30 Q N 0.111 119.942 119.800 0.051 0.000 2.372 30 Q HA 0.598 4.939 4.340 0.001 0.000 0.273 30 Q C -2.530 173.537 176.000 0.111 0.000 1.078 30 Q CA -2.037 53.807 55.803 0.067 0.000 0.806 30 Q CB 2.947 31.721 28.738 0.059 0.000 1.332 30 Q HN 0.162 nan 8.270 nan 0.000 0.435 31 P HA 0.117 nan 4.420 nan 0.000 0.271 31 P C -1.117 176.232 177.300 0.081 0.000 1.216 31 P CA 0.025 63.179 63.100 0.091 0.000 0.771 31 P CB 0.601 32.335 31.700 0.056 0.000 0.864 32 M N 1.968 121.622 119.600 0.091 0.000 2.433 32 M HA 0.305 4.785 4.480 0.001 0.000 0.290 32 M C -1.126 175.113 176.300 -0.101 0.000 1.173 32 M CA -0.313 54.960 55.300 -0.044 0.000 0.905 32 M CB 2.367 34.908 32.600 -0.099 0.000 1.692 32 M HN 0.089 nan 8.290 nan 0.000 0.462 33 T N 4.333 118.775 114.554 -0.186 0.000 2.744 33 T HA 0.529 4.880 4.350 0.001 0.000 0.291 33 T C -1.036 173.489 174.700 -0.290 0.000 0.957 33 T CA 0.014 62.046 62.100 -0.113 0.000 1.002 33 T CB 0.005 68.839 68.868 -0.058 0.000 0.919 33 T HN 0.341 nan 8.240 nan 0.000 0.468 34 F N 2.191 122.124 119.950 -0.028 0.000 2.450 34 F HA 0.642 5.169 4.527 0.001 0.000 0.332 34 F C 0.576 176.348 175.800 -0.046 0.000 1.093 34 F CA -1.243 56.723 58.000 -0.056 0.000 1.003 34 F CB 1.299 40.228 39.000 -0.118 0.000 1.151 34 F HN 0.246 nan 8.300 nan 0.000 0.474 35 R N 3.125 123.695 120.500 0.116 0.000 2.295 35 R HA 0.484 4.824 4.340 0.001 0.000 0.324 35 R C -1.375 174.945 176.300 0.034 0.000 0.968 35 R CA -0.472 55.660 56.100 0.054 0.000 0.837 35 R CB 0.395 30.704 30.300 0.015 0.000 1.133 35 R HN 0.728 nan 8.270 nan 0.000 0.450 36 L N 5.662 126.896 121.223 0.018 0.000 2.513 36 L HA 0.104 4.444 4.340 0.001 0.000 0.272 36 L C 0.339 177.190 176.870 -0.032 0.000 1.187 36 L CA -0.018 54.811 54.840 -0.019 0.000 0.895 36 L CB 0.211 42.274 42.059 0.007 0.000 1.147 36 L HN 0.518 nan 8.230 nan 0.000 0.483 37 L N 5.625 126.769 121.223 -0.132 0.000 2.490 37 L HA -0.010 4.331 4.340 0.001 0.000 0.274 37 L C 0.993 177.878 176.870 0.025 0.000 1.201 37 L CA 0.072 54.826 54.840 -0.143 0.000 0.869 37 L CB 0.322 42.047 42.059 -0.558 0.000 1.123 37 L HN 0.679 nan 8.230 nan 0.000 0.484 38 L N 1.880 123.160 121.223 0.094 0.000 4.800 38 L HA -0.181 4.160 4.340 0.001 0.000 0.412 38 L C -0.304 176.642 176.870 0.127 0.000 1.063 38 L CA 0.251 55.169 54.840 0.130 0.000 1.114 38 L CB -1.814 40.357 42.059 0.187 0.000 2.089 38 L HN 0.573 nan 8.230 nan 0.000 0.686 39 V N -4.530 115.474 119.914 0.149 0.000 3.130 39 V HA 0.945 5.066 4.120 0.001 0.000 0.310 39 V C -0.955 175.247 176.094 0.180 0.000 1.158 39 V CA -0.508 61.868 62.300 0.125 0.000 1.029 39 V CB 2.735 34.611 31.823 0.089 0.000 1.057 39 V HN 0.134 nan 8.190 nan 0.000 0.436 40 D N 1.752 122.226 120.400 0.123 0.000 2.375 40 D HA 0.501 5.141 4.640 0.001 0.000 0.241 40 D C -0.079 176.254 176.300 0.055 0.000 1.361 40 D CA 0.255 54.340 54.000 0.143 0.000 0.995 40 D CB 1.686 42.568 40.800 0.137 0.000 1.312 40 D HN 1.168 nan 8.370 nan 0.000 0.576 41 T N 1.257 115.844 114.554 0.054 0.000 2.882 41 T HA 0.675 5.026 4.350 0.001 0.000 0.287 41 T C -2.184 172.528 174.700 0.022 0.000 1.014 41 T CA -1.456 60.657 62.100 0.021 0.000 1.049 41 T CB 1.092 69.985 68.868 0.041 0.000 1.001 41 T HN 0.089 nan 8.240 nan 0.000 0.525 42 P HA 0.196 nan 4.420 nan 0.000 0.270 42 P C 0.065 177.382 177.300 0.029 0.000 1.223 42 P CA -0.427 62.678 63.100 0.008 0.000 0.785 42 P CB 0.300 32.002 31.700 0.003 0.000 0.923 51 N N 1.587 120.329 118.700 0.071 0.000 2.461 51 N HA 0.067 4.808 4.740 0.001 0.000 0.188 51 N C -0.136 175.327 175.510 -0.078 0.000 1.134 51 N CA 0.636 53.687 53.050 0.002 0.000 0.878 51 N CB 0.057 38.587 38.487 0.072 0.000 0.972 51 N HN 0.400 nan 8.380 nan 0.000 0.456 52 E N 0.274 120.413 120.200 -0.102 0.000 2.264 52 E HA 0.205 4.555 4.350 0.001 0.000 0.260 52 E C -0.106 176.390 176.600 -0.173 0.000 0.961 52 E CA -0.675 55.662 56.400 -0.106 0.000 0.834 52 E CB 1.706 31.373 29.700 -0.056 0.000 1.230 52 E HN -0.087 nan 8.360 nan 0.000 0.412 53 K N 0.550 120.837 120.400 -0.188 0.000 2.489 53 K HA -0.057 4.264 4.320 0.001 0.000 0.278 53 K C -0.534 175.892 176.600 -0.290 0.000 1.000 53 K CA 0.459 56.535 56.287 -0.351 0.000 1.012 53 K CB 0.047 32.302 32.500 -0.409 0.000 0.903 53 K HN 0.473 nan 8.250 nan 0.000 0.485 54 Y N -0.094 120.115 120.300 -0.151 0.000 4.894 54 Y HA -0.290 4.261 4.550 0.001 0.000 0.270 54 Y C 1.410 177.221 175.900 -0.147 0.000 0.930 54 Y CA 1.116 59.129 58.100 -0.144 0.000 1.814 54 Y CB -2.104 36.267 38.460 -0.149 0.000 1.235 54 Y HN 0.903 nan 8.280 nan 0.000 0.480 55 G N 0.059 108.795 108.800 -0.107 0.000 2.446 55 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 55 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 55 G C -0.587 174.195 174.900 -0.196 0.000 1.168 55 G CA 1.676 46.700 45.100 -0.128 0.000 0.771 55 G HN 0.409 nan 8.290 nan 0.000 0.551 56 P HA 0.054 nan 4.420 nan 0.000 0.221 56 P C 1.417 178.700 177.300 -0.028 0.000 1.150 56 P CA 1.030 63.875 63.100 -0.425 0.000 0.800 56 P CB 0.163 31.514 31.700 -0.582 0.000 0.787 57 E N -0.249 119.936 120.200 -0.025 0.000 2.072 57 E HA -0.088 4.263 4.350 0.001 0.000 0.191 57 E C 2.122 178.800 176.600 0.129 0.000 0.985 57 E CA 1.378 57.822 56.400 0.074 0.000 0.801 57 E CB -1.151 28.608 29.700 0.097 0.000 0.750 57 E HN 0.093 nan 8.360 nan 0.000 0.452 58 A N 0.348 123.228 122.820 0.099 0.000 1.902 58 A HA -0.179 4.141 4.320 0.001 0.000 0.217 58 A C 2.321 180.014 177.584 0.181 0.000 1.181 58 A CA 1.819 53.929 52.037 0.121 0.000 0.623 58 A CB -0.623 18.420 19.000 0.071 0.000 0.818 58 A HN 0.198 nan 8.150 nan 0.000 0.443 59 S N -0.103 115.709 115.700 0.187 0.000 2.368 59 S HA -0.030 4.440 4.470 0.001 0.000 0.225 59 S C 2.261 176.967 174.600 0.177 0.000 1.030 59 S CA 1.194 59.517 58.200 0.205 0.000 0.999 59 S CB -0.410 62.981 63.200 0.318 0.000 0.844 59 S HN 0.791 nan 8.310 nan 0.000 0.459 60 A N 0.488 123.420 122.820 0.187 0.000 1.968 60 A HA 0.058 4.379 4.320 0.001 0.000 0.217 60 A C 1.857 179.520 177.584 0.131 0.000 1.169 60 A CA 0.896 53.020 52.037 0.144 0.000 0.638 60 A CB -0.682 18.400 19.000 0.137 0.000 0.812 60 A HN 0.485 nan 8.150 nan 0.000 0.446 61 F N 0.572 120.548 119.950 0.044 0.000 2.113 61 F HA -0.119 4.409 4.527 0.001 0.000 0.297 61 F C 2.444 178.257 175.800 0.022 0.000 1.103 61 F CA 1.932 59.949 58.000 0.029 0.000 1.248 61 F CB -0.144 38.871 39.000 0.025 0.000 0.999 61 F HN 0.154 nan 8.300 nan 0.000 0.475 62 R N 1.413 122.024 120.500 0.185 0.000 2.083 62 R HA -0.228 4.112 4.340 0.001 0.000 0.237 62 R C 2.332 178.616 176.300 -0.027 0.000 1.137 62 R CA 2.091 58.232 56.100 0.068 0.000 0.951 62 R CB -0.830 29.536 30.300 0.110 0.000 0.851 62 R HN 0.347 nan 8.270 nan 0.000 0.434 63 K N 0.843 121.246 120.400 0.005 0.000 2.020 63 K HA -0.226 4.095 4.320 0.001 0.000 0.212 63 K C 2.270 178.833 176.600 -0.063 0.000 1.050 63 K CA 2.127 58.406 56.287 -0.015 0.000 0.929 63 K CB -0.206 32.303 32.500 0.014 0.000 0.714 63 K HN 0.113 nan 8.250 nan 0.000 0.443 64 K N 0.445 120.784 120.400 -0.103 0.000 2.032 64 K HA -0.194 4.127 4.320 0.001 0.000 0.209 64 K C 2.279 178.766 176.600 -0.189 0.000 1.048 64 K CA 1.811 58.013 56.287 -0.142 0.000 0.927 64 K CB -0.140 32.251 32.500 -0.181 0.000 0.712 64 K HN 0.201 nan 8.250 nan 0.000 0.441 65 M N 0.368 119.793 119.600 -0.292 0.000 2.067 65 M HA -0.187 4.293 4.480 0.001 0.000 0.260 65 M C 1.999 178.220 176.300 -0.132 0.000 1.069 65 M CA 1.575 56.721 55.300 -0.256 0.000 1.117 65 M CB 0.073 32.481 32.600 -0.319 0.000 1.334 65 M HN 0.040 nan 8.290 nan 0.000 0.407 66 V N 0.131 119.985 119.914 -0.100 0.000 2.307 66 V HA -0.240 3.880 4.120 0.001 0.000 0.245 66 V C 1.831 177.899 176.094 -0.043 0.000 1.045 66 V CA 1.975 64.240 62.300 -0.059 0.000 1.024 66 V CB -0.725 31.072 31.823 -0.042 0.000 0.651 66 V HN 0.503 nan 8.190 nan 0.000 0.449 67 E N 0.163 120.337 120.200 -0.043 0.000 2.358 67 E HA -0.093 4.258 4.350 0.001 0.000 0.195 67 E C 1.496 178.078 176.600 -0.030 0.000 1.010 67 E CA 0.582 56.965 56.400 -0.028 0.000 0.856 67 E CB -0.082 29.606 29.700 -0.021 0.000 0.795 67 E HN 0.556 nan 8.360 nan 0.000 0.504 68 N N 0.516 119.189 118.700 -0.045 0.000 2.353 68 N HA 0.065 4.806 4.740 0.001 0.000 0.185 68 N C -0.125 175.365 175.510 -0.033 0.000 1.098 68 N CA 0.154 53.180 53.050 -0.040 0.000 0.872 68 N CB 0.389 38.843 38.487 -0.054 0.000 0.970 68 N HN 0.032 nan 8.380 nan 0.000 0.467 69 A N 0.772 123.572 122.820 -0.032 0.000 2.462 69 A HA 0.121 4.442 4.320 0.001 0.000 0.243 69 A C 1.109 178.687 177.584 -0.011 0.000 1.076 69 A CA -0.110 51.914 52.037 -0.021 0.000 0.773 69 A CB 0.511 19.499 19.000 -0.019 0.000 1.010 69 A HN 0.151 nan 8.150 nan 0.000 0.493 70 K N 0.639 121.035 120.400 -0.007 0.000 2.062 70 K HA -0.037 4.284 4.320 0.001 0.000 0.205 70 K C 0.690 177.292 176.600 0.003 0.000 1.051 70 K CA 1.314 57.600 56.287 -0.002 0.000 0.941 70 K CB 0.058 32.557 32.500 -0.002 0.000 0.719 70 K HN 0.639 nan 8.250 nan 0.000 0.440 71 K N 1.234 121.636 120.400 0.004 0.000 2.507 71 K HA 0.321 4.641 4.320 0.001 0.000 0.252 71 K C -1.412 175.197 176.600 0.014 0.000 0.943 71 K CA -0.326 55.967 56.287 0.009 0.000 0.808 71 K CB 1.153 33.657 32.500 0.007 0.000 1.142 71 K HN -0.089 nan 8.250 nan 0.000 0.426 72 I N 3.420 123.999 120.570 0.015 0.000 2.392 72 I HA 0.297 4.467 4.170 0.001 0.000 0.295 72 I C -0.258 175.871 176.117 0.019 0.000 0.985 72 I CA -0.556 60.751 61.300 0.012 0.000 1.221 72 I CB 1.802 39.798 38.000 -0.007 0.000 1.366 72 I HN 0.611 nan 8.210 nan 0.000 0.467 73 E N 4.325 124.546 120.200 0.036 0.000 2.369 73 E HA 0.672 5.023 4.350 0.001 0.000 0.270 73 E C -1.482 175.115 176.600 -0.004 0.000 0.909 73 E CA -0.887 55.532 56.400 0.031 0.000 0.775 73 E CB 3.181 32.894 29.700 0.021 0.000 1.270 73 E HN 0.177 nan 8.360 nan 0.000 0.445 74 V N 1.281 121.152 119.914 -0.071 0.000 2.540 74 V HA 0.344 4.464 4.120 0.001 0.000 0.302 74 V C -0.816 175.194 176.094 -0.139 0.000 1.035 74 V CA -0.513 61.617 62.300 -0.282 0.000 0.873 74 V CB 1.789 33.262 31.823 -0.584 0.000 0.992 74 V HN 0.673 nan 8.190 nan 0.000 0.428 75 E N 4.101 124.219 120.200 -0.137 0.000 2.316 75 E HA 0.434 4.785 4.350 0.001 0.000 0.254 75 E C -1.497 175.101 176.600 -0.004 0.000 0.902 75 E CA -0.499 55.948 56.400 0.079 0.000 0.801 75 E CB 1.007 30.937 29.700 0.384 0.000 1.270 75 E HN 0.456 nan 8.360 nan 0.000 0.414 76 F N 1.898 121.949 119.950 0.168 0.000 2.406 76 F HA 0.193 4.721 4.527 0.001 0.000 0.327 76 F C 1.317 177.213 175.800 0.161 0.000 1.153 76 F CA 0.107 58.178 58.000 0.119 0.000 1.218 76 F CB 0.545 39.607 39.000 0.103 0.000 1.215 76 F HN 0.463 nan 8.300 nan 0.000 0.570 77 D N 0.229 120.805 120.400 0.294 0.000 2.539 77 D HA 0.206 4.846 4.640 0.001 0.000 0.280 77 D C 0.888 177.304 176.300 0.193 0.000 1.208 77 D CA -0.244 53.905 54.000 0.248 0.000 1.088 77 D CB 0.976 41.896 40.800 0.201 0.000 1.149 77 D HN 0.208 nan 8.370 nan 0.000 0.596 78 K N -0.489 119.994 120.400 0.138 0.000 2.365 78 K HA 0.170 4.491 4.320 0.001 0.000 0.197 78 K C 0.953 177.600 176.600 0.079 0.000 1.042 78 K CA 0.010 56.356 56.287 0.098 0.000 0.987 78 K CB 0.012 32.557 32.500 0.074 0.000 0.779 78 K HN 0.382 nan 8.250 nan 0.000 0.484 79 G N 0.396 109.249 108.800 0.089 0.000 2.773 79 G HA2 0.091 4.051 3.960 0.001 0.000 0.186 79 G HA3 0.091 4.051 3.960 0.001 0.000 0.186 79 G C -0.613 174.320 174.900 0.055 0.000 1.411 79 G CA -0.327 44.813 45.100 0.068 0.000 1.054 79 G HN 0.066 nan 8.290 nan 0.000 0.579 80 Q N -0.371 119.454 119.800 0.042 0.000 2.286 80 Q HA 0.119 4.460 4.340 0.001 0.000 0.290 80 Q C 1.533 177.562 176.000 0.049 0.000 1.049 80 Q CA 0.344 56.159 55.803 0.019 0.000 0.923 80 Q CB 0.769 29.505 28.738 -0.003 0.000 1.183 80 Q HN 0.531 nan 8.270 nan 0.000 0.383 81 R N 1.754 122.259 120.500 0.008 0.000 2.173 81 R HA 0.037 4.378 4.340 0.001 0.000 0.208 81 R C -0.286 176.060 176.300 0.077 0.000 1.035 81 R CA 1.263 57.368 56.100 0.008 0.000 1.004 81 R CB 0.471 30.631 30.300 -0.234 0.000 0.917 81 R HN 0.734 nan 8.270 nan 0.000 0.462 82 T N -0.515 114.049 114.554 0.016 0.000 2.933 82 T HA 0.268 4.619 4.350 0.001 0.000 0.305 82 T C -0.817 173.873 174.700 -0.017 0.000 1.092 82 T CA -1.148 60.958 62.100 0.009 0.000 1.008 82 T CB 2.078 70.930 68.868 -0.027 0.000 1.102 82 T HN 0.168 nan 8.240 nan 0.000 0.469 83 D N 1.426 121.818 120.400 -0.014 0.000 2.433 83 D HA 0.205 4.846 4.640 0.001 0.000 0.255 83 D C 1.312 177.539 176.300 -0.122 0.000 1.226 83 D CA -0.946 53.022 54.000 -0.053 0.000 1.015 83 D CB 0.732 41.527 40.800 -0.008 0.000 1.091 83 D HN 0.757 nan 8.370 nan 0.000 0.527 84 K N -1.105 119.141 120.400 -0.257 0.000 2.442 84 K HA -0.143 4.178 4.320 0.001 0.000 0.198 84 K C 0.603 176.936 176.600 -0.445 0.000 1.042 84 K CA 0.946 57.008 56.287 -0.376 0.000 0.958 84 K CB -0.489 31.714 32.500 -0.496 0.000 0.766 84 K HN 0.364 nan 8.250 nan 0.000 0.474 85 Y N 0.822 121.096 120.300 -0.043 0.000 2.468 85 Y HA 0.264 4.815 4.550 0.002 0.000 0.268 85 Y C 1.369 177.243 175.900 -0.044 0.000 1.177 85 Y CA -0.128 57.947 58.100 -0.040 0.000 1.265 85 Y CB 0.459 38.894 38.460 -0.041 0.000 1.103 85 Y HN 0.322 nan 8.280 nan 0.000 0.522 86 G N 1.050 109.866 108.800 0.027 0.000 2.160 86 G HA2 -0.313 3.647 3.960 0.001 0.000 0.251 86 G HA3 -0.313 3.647 3.960 0.001 0.000 0.251 86 G C 0.151 175.041 174.900 -0.017 0.000 1.008 86 G CA -0.271 44.827 45.100 -0.003 0.000 0.724 86 G HN 0.362 nan 8.290 nan 0.000 0.514 87 R N 0.130 120.633 120.500 0.005 0.000 2.349 87 R HA 0.527 4.868 4.340 0.001 0.000 0.299 87 R C 0.967 177.236 176.300 -0.053 0.000 1.027 87 R CA -0.118 55.956 56.100 -0.044 0.000 0.958 87 R CB 1.080 31.382 30.300 0.004 0.000 1.047 87 R HN 0.281 nan 8.270 nan 0.000 0.468 88 G N 3.058 111.753 108.800 -0.174 0.000 2.365 88 G HA2 0.183 4.144 3.960 0.001 0.000 0.249 88 G HA3 0.183 4.144 3.960 0.001 0.000 0.249 88 G C -0.143 174.854 174.900 0.162 0.000 1.288 88 G CA -0.528 44.569 45.100 -0.006 0.000 0.887 88 G HN 0.393 nan 8.290 nan 0.000 0.524 89 L N 2.358 123.724 121.223 0.238 0.000 2.259 89 L HA 0.593 4.934 4.340 0.001 0.000 0.288 89 L C 0.527 177.406 176.870 0.016 0.000 1.051 89 L CA -0.323 54.584 54.840 0.112 0.000 0.824 89 L CB 0.866 42.981 42.059 0.094 0.000 1.206 89 L HN 0.654 nan 8.230 nan 0.000 0.429 90 A N 3.001 125.732 122.820 -0.149 0.000 2.566 90 A HA 0.756 5.076 4.320 0.001 0.000 0.292 90 A C -1.669 175.665 177.584 -0.417 0.000 1.112 90 A CA -0.526 51.285 52.037 -0.377 0.000 0.707 90 A CB 1.082 19.735 19.000 -0.577 0.000 1.302 90 A HN 0.436 nan 8.150 nan 0.000 0.409 91 Y N 0.326 120.566 120.300 -0.099 0.000 2.308 91 Y HA 0.611 5.161 4.550 0.001 0.000 0.329 91 Y C 0.322 176.070 175.900 -0.253 0.000 1.111 91 Y CA -0.290 57.723 58.100 -0.145 0.000 1.179 91 Y CB 0.916 39.359 38.460 -0.028 0.000 1.201 91 Y HN 0.391 nan 8.280 nan 0.000 0.483 92 I N 3.818 124.247 120.570 -0.234 0.000 2.433 92 I HA 0.315 4.486 4.170 0.001 0.000 0.292 92 I C -1.217 174.700 176.117 -0.334 0.000 1.001 92 I CA -1.038 60.117 61.300 -0.241 0.000 1.119 92 I CB 1.502 39.352 38.000 -0.251 0.000 1.289 92 I HN 0.505 nan 8.210 nan 0.000 0.438 93 Y N 3.793 124.043 120.300 -0.084 0.000 2.429 93 Y HA 0.684 5.234 4.550 0.001 0.000 0.342 93 Y C 0.219 176.082 175.900 -0.060 0.000 1.004 93 Y CA -0.922 57.143 58.100 -0.059 0.000 1.075 93 Y CB 2.064 40.493 38.460 -0.052 0.000 1.214 93 Y HN 0.553 nan 8.280 nan 0.000 0.455 94 A N 1.971 124.840 122.820 0.081 0.000 2.311 94 A HA 0.531 4.851 4.320 0.001 0.000 0.306 94 A C -0.674 176.934 177.584 0.041 0.000 1.189 94 A CA -0.836 51.219 52.037 0.030 0.000 0.791 94 A CB 0.177 19.164 19.000 -0.023 0.000 1.172 94 A HN 0.881 nan 8.150 nan 0.000 0.481 95 D N 2.156 122.575 120.400 0.032 0.000 2.720 95 D HA -0.215 4.426 4.640 0.001 0.000 0.229 95 D C 1.284 177.606 176.300 0.038 0.000 1.198 95 D CA 2.597 56.610 54.000 0.023 0.000 0.639 95 D CB -1.147 39.657 40.800 0.007 0.000 1.003 95 D HN 1.863 nan 8.370 nan 0.000 0.411 96 G N -0.667 108.173 108.800 0.067 0.000 2.184 96 G HA2 -0.369 3.592 3.960 0.001 0.000 0.264 96 G HA3 -0.369 3.592 3.960 0.001 0.000 0.264 96 G C 0.269 175.264 174.900 0.157 0.000 0.975 96 G CA 0.669 45.813 45.100 0.073 0.000 0.642 96 G HN 0.501 nan 8.290 nan 0.000 0.536 97 K N 0.295 120.777 120.400 0.137 0.000 2.213 97 K HA 0.551 4.871 4.320 0.001 0.000 0.270 97 K C 0.163 176.784 176.600 0.036 0.000 1.002 97 K CA -0.723 55.619 56.287 0.092 0.000 0.868 97 K CB 1.673 34.198 32.500 0.041 0.000 1.093 97 K HN 0.228 nan 8.250 nan 0.000 0.454 98 M N 4.300 123.852 119.600 -0.080 0.000 2.146 98 M HA 0.013 4.494 4.480 0.001 0.000 0.352 98 M C 0.740 176.921 176.300 -0.198 0.000 1.343 98 M CA -0.125 54.931 55.300 -0.407 0.000 1.115 98 M CB 1.069 33.340 32.600 -0.548 0.000 1.657 98 M HN 0.484 nan 8.290 nan 0.000 0.471 99 V N 5.397 125.197 119.914 -0.190 0.000 2.407 99 V HA -0.285 3.835 4.120 0.001 0.000 0.248 99 V C 1.855 177.951 176.094 0.002 0.000 1.055 99 V CA 2.135 64.409 62.300 -0.043 0.000 1.049 99 V CB -0.972 30.820 31.823 -0.052 0.000 0.662 99 V HN 0.869 nan 8.190 nan 0.000 0.455 100 N N 0.056 118.725 118.700 -0.051 0.000 2.084 100 N HA -0.247 4.494 4.740 0.001 0.000 0.190 100 N C 1.968 177.488 175.510 0.016 0.000 1.030 100 N CA 1.580 54.638 53.050 0.013 0.000 0.849 100 N CB -0.163 38.368 38.487 0.073 0.000 1.012 100 N HN 0.620 nan 8.380 nan 0.000 0.423 101 E N 1.278 121.461 120.200 -0.028 0.000 2.077 101 E HA -0.138 4.213 4.350 0.001 0.000 0.193 101 E C 2.027 178.633 176.600 0.009 0.000 0.989 101 E CA 0.953 57.341 56.400 -0.020 0.000 0.800 101 E CB -0.008 29.653 29.700 -0.064 0.000 0.746 101 E HN 0.323 nan 8.360 nan 0.000 0.452 102 A N 1.091 123.940 122.820 0.049 0.000 1.902 102 A HA -0.145 4.176 4.320 0.001 0.000 0.217 102 A C 2.213 179.807 177.584 0.017 0.000 1.181 102 A CA 1.052 53.165 52.037 0.127 0.000 0.623 102 A CB -0.683 18.509 19.000 0.319 0.000 0.818 102 A HN 0.313 nan 8.150 nan 0.000 0.443 103 L N -0.493 120.758 121.223 0.046 0.000 2.042 103 L HA -0.195 4.145 4.340 0.001 0.000 0.210 103 L C 2.540 179.330 176.870 -0.134 0.000 1.076 103 L CA 1.305 56.079 54.840 -0.111 0.000 0.749 103 L CB -0.455 41.616 42.059 0.019 0.000 0.893 103 L HN 0.273 nan 8.230 nan 0.000 0.432 104 V N -0.539 119.351 119.914 -0.039 0.000 2.358 104 V HA -0.238 3.882 4.120 0.001 0.000 0.246 104 V C 2.574 178.670 176.094 0.003 0.000 1.047 104 V CA 1.645 63.948 62.300 0.006 0.000 1.035 104 V CB -0.599 31.249 31.823 0.041 0.000 0.658 104 V HN 0.402 nan 8.190 nan 0.000 0.452 105 R N 0.542 121.025 120.500 -0.029 0.000 2.127 105 R HA -0.132 4.209 4.340 0.001 0.000 0.238 105 R C 2.078 178.336 176.300 -0.070 0.000 1.134 105 R CA 1.447 57.528 56.100 -0.033 0.000 0.975 105 R CB -0.422 29.867 30.300 -0.019 0.000 0.865 105 R HN 0.438 nan 8.270 nan 0.000 0.447 106 Q N -0.649 119.042 119.800 -0.182 0.000 2.451 106 Q HA 0.170 4.510 4.340 0.001 0.000 0.206 106 Q C 0.668 176.552 176.000 -0.194 0.000 0.947 106 Q CA 0.906 56.546 55.803 -0.270 0.000 0.937 106 Q CB 0.427 28.767 28.738 -0.663 0.000 1.025 106 Q HN 0.586 nan 8.270 nan 0.000 0.511 107 G N 1.274 110.014 108.800 -0.100 0.000 2.198 107 G HA2 -0.253 3.708 3.960 0.001 0.000 0.257 107 G HA3 -0.253 3.708 3.960 0.001 0.000 0.257 107 G C 0.498 175.213 174.900 -0.308 0.000 1.042 107 G CA 0.431 45.478 45.100 -0.089 0.000 0.791 107 G HN 0.401 nan 8.290 nan 0.000 0.502 108 L N -0.822 120.246 121.223 -0.259 0.000 2.640 108 L HA 0.627 4.968 4.340 0.001 0.000 0.230 108 L C 1.204 177.981 176.870 -0.154 0.000 1.123 108 L CA 0.716 55.418 54.840 -0.230 0.000 0.900 108 L CB 0.275 42.198 42.059 -0.226 0.000 1.146 108 L HN 0.615 nan 8.230 nan 0.000 0.484 109 A N -0.137 122.603 122.820 -0.133 0.000 2.574 109 A HA 0.617 4.938 4.320 0.001 0.000 0.297 109 A C -1.091 176.471 177.584 -0.036 0.000 1.062 109 A CA -0.652 51.344 52.037 -0.069 0.000 0.686 109 A CB 1.481 20.476 19.000 -0.008 0.000 1.285 109 A HN -0.024 nan 8.150 nan 0.000 0.403 110 K N 0.619 121.004 120.400 -0.026 0.000 2.098 110 K HA 0.585 4.906 4.320 0.001 0.000 0.258 110 K C -0.457 176.183 176.600 0.066 0.000 0.973 110 K CA -0.705 55.621 56.287 0.065 0.000 0.898 110 K CB 1.870 34.381 32.500 0.018 0.000 1.057 110 K HN 0.456 nan 8.250 nan 0.000 0.447 111 V N 2.113 122.080 119.914 0.089 0.000 2.655 111 V HA 0.306 4.427 4.120 0.001 0.000 0.300 111 V C 0.143 176.225 176.094 -0.021 0.000 1.044 111 V CA 0.443 62.770 62.300 0.045 0.000 1.095 111 V CB 0.592 32.440 31.823 0.041 0.000 0.952 111 V HN 0.962 nan 8.190 nan 0.000 0.485 112 A N 3.721 126.507 122.820 -0.056 0.000 2.566 112 A HA 0.689 5.009 4.320 0.001 0.000 0.290 112 A C -1.002 176.452 177.584 -0.217 0.000 1.071 112 A CA -0.739 51.153 52.037 -0.242 0.000 0.658 112 A CB 0.509 19.286 19.000 -0.372 0.000 1.285 112 A HN 1.012 nan 8.150 nan 0.000 0.427 113 Y N -1.980 118.188 120.300 -0.220 0.000 3.125 113 Y HA -0.158 4.393 4.550 0.001 0.000 0.200 113 Y C 0.172 175.677 175.900 -0.658 0.000 1.373 113 Y CA 0.526 58.343 58.100 -0.472 0.000 1.180 113 Y CB -2.218 36.175 38.460 -0.111 0.000 1.381 113 Y HN 0.607 nan 8.280 nan 0.000 0.501 114 V N 1.620 121.204 119.914 -0.550 0.000 2.320 114 V HA 0.304 4.425 4.120 0.001 0.000 0.265 114 V C 0.055 175.949 176.094 -0.332 0.000 1.048 114 V CA -0.633 61.488 62.300 -0.297 0.000 0.865 114 V CB -0.184 31.554 31.823 -0.141 0.000 1.043 114 V HN 0.196 nan 8.190 nan 0.000 0.474 115 Y N 2.138 122.492 120.300 0.091 0.000 2.509 115 Y HA 0.544 5.095 4.550 0.001 0.000 0.341 115 Y C 0.444 176.380 175.900 0.061 0.000 1.038 115 Y CA -2.064 56.080 58.100 0.073 0.000 1.089 115 Y CB 1.237 39.744 38.460 0.078 0.000 1.241 115 Y HN 0.436 nan 8.280 nan 0.000 0.468 116 K N 0.735 121.275 120.400 0.234 0.000 2.511 116 K HA 0.284 4.604 4.320 0.001 0.000 0.280 116 K C 1.079 177.752 176.600 0.122 0.000 1.008 116 K CA 1.650 58.018 56.287 0.136 0.000 1.050 116 K CB -0.326 32.235 32.500 0.101 0.000 0.889 116 K HN 0.875 nan 8.250 nan 0.000 0.484 117 G N 3.293 112.151 108.800 0.097 0.000 2.267 117 G HA2 -0.281 3.680 3.960 0.001 0.000 0.257 117 G HA3 -0.281 3.680 3.960 0.001 0.000 0.257 117 G C 0.285 175.248 174.900 0.105 0.000 0.998 117 G CA 0.344 45.496 45.100 0.086 0.000 0.620 117 G HN 0.646 nan 8.290 nan 0.000 0.529 118 N N 1.175 119.954 118.700 0.131 0.000 2.541 118 N HA 0.276 5.016 4.740 0.001 0.000 0.297 118 N C 0.368 175.972 175.510 0.156 0.000 1.503 118 N CA 0.303 53.437 53.050 0.140 0.000 0.919 118 N CB 0.320 38.894 38.487 0.144 0.000 1.305 118 N HN 0.652 nan 8.380 nan 0.000 0.501 119 N N -1.839 116.947 118.700 0.144 0.000 2.451 119 N HA 0.088 4.829 4.740 0.001 0.000 0.271 119 N C 0.521 176.092 175.510 0.101 0.000 1.410 119 N CA -0.262 52.872 53.050 0.139 0.000 0.884 119 N CB -0.251 38.290 38.487 0.091 0.000 1.332 119 N HN -0.247 nan 8.380 nan 0.000 0.498 120 T N -0.188 114.407 114.554 0.067 0.000 2.720 120 T HA -0.122 4.229 4.350 0.001 0.000 0.268 120 T C 0.545 175.119 174.700 -0.210 0.000 1.037 120 T CA 1.323 63.343 62.100 -0.132 0.000 1.144 120 T CB -0.277 68.416 68.868 -0.292 0.000 0.864 120 T HN 0.449 nan 8.240 nan 0.000 0.444 121 H N 0.664 119.720 119.070 -0.024 0.000 2.537 121 H HA 0.305 4.862 4.556 0.001 0.000 0.295 121 H C 1.790 177.114 175.328 -0.006 0.000 1.054 121 H CA -0.152 55.823 56.048 -0.122 0.000 1.156 121 H CB -0.077 29.430 29.762 -0.424 0.000 1.468 121 H HN 0.563 nan 8.280 nan 0.000 0.551 122 E N 1.024 121.298 120.200 0.123 0.000 2.023 122 E HA -0.199 4.151 4.350 0.001 0.000 0.196 122 E C 1.373 178.009 176.600 0.060 0.000 1.003 122 E CA 1.100 57.555 56.400 0.092 0.000 0.809 122 E CB 0.451 30.189 29.700 0.064 0.000 0.755 122 E HN 0.257 nan 8.360 nan 0.000 0.449 123 Q N 0.290 120.118 119.800 0.046 0.000 2.170 123 Q HA -0.154 4.187 4.340 0.001 0.000 0.203 123 Q C 2.313 178.325 176.000 0.021 0.000 0.976 123 Q CA 0.715 56.533 55.803 0.026 0.000 0.858 123 Q CB -0.471 28.278 28.738 0.018 0.000 0.907 123 Q HN 0.315 nan 8.270 nan 0.000 0.433 124 L N 0.100 121.342 121.223 0.032 0.000 2.042 124 L HA -0.175 4.166 4.340 0.001 0.000 0.210 124 L C 1.930 178.802 176.870 0.003 0.000 1.076 124 L CA 1.341 56.186 54.840 0.008 0.000 0.749 124 L CB -0.459 41.593 42.059 -0.011 0.000 0.893 124 L HN 0.122 nan 8.230 nan 0.000 0.432 125 L N -0.886 120.352 121.223 0.025 0.000 2.131 125 L HA -0.051 4.289 4.340 0.001 0.000 0.206 125 L C 2.640 179.521 176.870 0.019 0.000 1.087 125 L CA 1.397 56.254 54.840 0.029 0.000 0.767 125 L CB -0.643 41.456 42.059 0.066 0.000 0.917 125 L HN 0.176 nan 8.230 nan 0.000 0.441 126 R N -0.502 120.006 120.500 0.013 0.000 2.096 126 R HA -0.188 4.152 4.340 0.001 0.000 0.235 126 R C 2.212 178.493 176.300 -0.031 0.000 1.127 126 R CA 1.222 57.317 56.100 -0.009 0.000 0.968 126 R CB -0.299 29.995 30.300 -0.011 0.000 0.861 126 R HN 0.299 nan 8.270 nan 0.000 0.440 127 K N 0.928 121.314 120.400 -0.024 0.000 2.063 127 K HA -0.143 4.177 4.320 0.001 0.000 0.208 127 K C 2.076 178.651 176.600 -0.041 0.000 1.048 127 K CA 1.489 57.755 56.287 -0.035 0.000 0.928 127 K CB -0.108 32.377 32.500 -0.024 0.000 0.713 127 K HN 0.143 nan 8.250 nan 0.000 0.442 128 A N 1.238 124.042 122.820 -0.026 0.000 1.902 128 A HA -0.232 4.088 4.320 0.001 0.000 0.217 128 A C 2.034 179.601 177.584 -0.028 0.000 1.181 128 A CA 1.888 53.912 52.037 -0.022 0.000 0.623 128 A CB -0.605 18.391 19.000 -0.007 0.000 0.818 128 A HN 0.608 nan 8.150 nan 0.000 0.443 129 E N -0.233 119.953 120.200 -0.024 0.000 2.077 129 E HA -0.107 4.244 4.350 0.001 0.000 0.193 129 E C 2.150 178.627 176.600 -0.205 0.000 0.989 129 E CA 0.981 57.358 56.400 -0.038 0.000 0.800 129 E CB -0.261 29.443 29.700 0.008 0.000 0.746 129 E HN 0.532 nan 8.360 nan 0.000 0.452 130 A N 0.664 123.375 122.820 -0.181 0.000 1.908 130 A HA -0.260 4.061 4.320 0.001 0.000 0.218 130 A C 2.122 179.583 177.584 -0.205 0.000 1.181 130 A CA 1.818 53.721 52.037 -0.224 0.000 0.627 130 A CB -0.595 18.316 19.000 -0.148 0.000 0.818 130 A HN 0.283 nan 8.150 nan 0.000 0.445 131 Q N -0.333 119.387 119.800 -0.134 0.000 2.046 131 Q HA 0.029 4.370 4.340 0.001 0.000 0.200 131 Q C 2.124 178.063 176.000 -0.103 0.000 0.975 131 Q CA 2.033 57.776 55.803 -0.100 0.000 0.836 131 Q CB -0.634 28.068 28.738 -0.060 0.000 0.896 131 Q HN 0.551 nan 8.270 nan 0.000 0.428 132 A N 0.508 123.273 122.820 -0.091 0.000 1.908 132 A HA -0.247 4.074 4.320 0.001 0.000 0.218 132 A C 2.071 179.590 177.584 -0.109 0.000 1.181 132 A CA 1.920 53.944 52.037 -0.022 0.000 0.627 132 A CB -0.598 18.474 19.000 0.120 0.000 0.818 132 A HN 0.389 nan 8.150 nan 0.000 0.445 133 K N -0.229 119.891 120.400 -0.467 0.000 2.057 133 K HA -0.146 4.175 4.320 0.001 0.000 0.206 133 K C 2.171 178.607 176.600 -0.273 0.000 1.050 133 K CA 1.630 57.521 56.287 -0.660 0.000 0.935 133 K CB -0.179 31.693 32.500 -1.047 0.000 0.715 133 K HN 0.437 nan 8.250 nan 0.000 0.439 134 K N 0.867 121.137 120.400 -0.216 0.000 2.152 134 K HA -0.175 4.145 4.320 0.001 0.000 0.206 134 K C 0.851 177.407 176.600 -0.074 0.000 1.048 134 K CA 1.782 57.993 56.287 -0.126 0.000 0.933 134 K CB 0.109 32.545 32.500 -0.107 0.000 0.721 134 K HN 0.231 nan 8.250 nan 0.000 0.447 135 E N 0.283 120.447 120.200 -0.060 0.000 2.463 135 E HA 0.027 4.378 4.350 0.001 0.000 0.193 135 E C -0.561 176.042 176.600 0.004 0.000 1.041 135 E CA -0.152 56.234 56.400 -0.023 0.000 0.879 135 E CB 0.559 30.248 29.700 -0.018 0.000 0.997 135 E HN 0.113 nan 8.360 nan 0.000 0.478 136 K N 0.573 120.984 120.400 0.018 0.000 3.071 136 K HA -0.212 4.109 4.320 0.001 0.000 0.262 136 K C -0.492 176.154 176.600 0.077 0.000 0.977 136 K CA 0.657 56.989 56.287 0.075 0.000 0.721 136 K CB -2.031 30.495 32.500 0.044 0.000 1.293 136 K HN 0.322 nan 8.250 nan 0.000 0.475 137 L N 1.174 122.453 121.223 0.093 0.000 2.331 137 L HA 0.070 4.411 4.340 0.001 0.000 0.278 137 L C 1.572 178.373 176.870 -0.114 0.000 1.106 137 L CA 0.024 54.870 54.840 0.011 0.000 0.824 137 L CB 0.450 42.513 42.059 0.007 0.000 1.142 137 L HN 0.335 nan 8.230 nan 0.000 0.443 138 N N 2.103 120.656 118.700 -0.246 0.000 1.758 138 N HA -0.367 4.373 4.740 0.001 0.000 0.152 138 N C 1.195 176.014 175.510 -1.151 0.000 0.558 138 N CA 2.586 55.201 53.050 -0.725 0.000 1.229 138 N CB -0.750 37.343 38.487 -0.656 0.000 1.337 138 N HN 0.800 nan 8.380 nan 0.000 0.432 139 I N -2.511 117.338 120.570 -1.202 0.000 2.567 139 I HA -0.087 4.084 4.170 0.001 0.000 0.257 139 I C 1.593 177.277 176.117 -0.721 0.000 1.184 139 I CA 1.561 62.261 61.300 -0.999 0.000 1.451 139 I CB -0.597 36.821 38.000 -0.971 0.000 1.089 139 I HN 0.393 nan 8.210 nan 0.000 0.441 140 W N 2.390 123.540 121.300 -0.249 0.000 3.278 140 W HA 0.230 4.891 4.660 0.001 0.000 0.308 140 W C 1.682 178.139 176.519 -0.104 0.000 1.253 140 W CA -0.188 57.073 57.345 -0.140 0.000 1.759 140 W CB 0.001 29.387 29.460 -0.123 0.000 1.093 140 W HN 0.157 nan 8.180 nan 0.000 0.648 141 S N 0.000 115.712 115.700 0.021 0.000 2.498 141 S HA 0.000 4.471 4.470 0.001 0.000 0.327 141 S CA 0.000 58.226 58.200 0.044 0.000 1.107 141 S CB 0.000 63.216 63.200 0.027 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517