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 3i6h_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.606 176.600 0.010 0.000 0.988 1 K CA 0.000 56.293 56.287 0.009 0.000 0.838 1 K CB 0.000 32.507 32.500 0.011 0.000 1.064 2 E N 2.183 122.389 120.200 0.011 0.000 2.384 2 E HA 0.039 4.390 4.350 0.001 0.000 0.266 2 E C -0.131 176.477 176.600 0.014 0.000 1.012 2 E CA -0.010 56.397 56.400 0.012 0.000 0.901 2 E CB 0.751 30.457 29.700 0.011 0.000 0.967 2 E HN 0.505 nan 8.360 nan 0.000 0.435 3 T N 1.318 115.879 114.554 0.013 0.000 2.856 3 T HA 0.238 4.588 4.350 0.001 0.000 0.306 3 T C 1.206 175.912 174.700 0.011 0.000 1.062 3 T CA -0.148 61.957 62.100 0.009 0.000 1.083 3 T CB 1.485 70.357 68.868 0.006 0.000 0.984 3 T HN 0.518 nan 8.240 nan 0.000 0.542 4 A N 1.745 124.562 122.820 -0.005 0.000 1.902 4 A HA 0.156 4.477 4.320 0.001 0.000 0.217 4 A C 2.670 180.253 177.584 -0.001 0.000 1.181 4 A CA 1.842 53.865 52.037 -0.023 0.000 0.623 4 A CB -1.523 17.429 19.000 -0.080 0.000 0.818 4 A HN 1.271 nan 8.150 nan 0.000 0.443 5 A N -0.311 122.503 122.820 -0.010 0.000 1.930 5 A HA 0.211 4.532 4.320 0.001 0.000 0.217 5 A C 2.472 180.110 177.584 0.090 0.000 1.175 5 A CA 1.936 53.981 52.037 0.013 0.000 0.627 5 A CB -0.898 18.087 19.000 -0.023 0.000 0.815 5 A HN 1.026 nan 8.150 nan 0.000 0.443 6 A N -0.277 122.578 122.820 0.058 0.000 1.930 6 A HA -0.112 4.209 4.320 0.001 0.000 0.217 6 A C 2.112 179.733 177.584 0.062 0.000 1.175 6 A CA 1.830 53.902 52.037 0.059 0.000 0.627 6 A CB -0.403 18.615 19.000 0.031 0.000 0.815 6 A HN 0.540 nan 8.150 nan 0.000 0.443 7 K N -1.372 119.064 120.400 0.059 0.000 2.057 7 K HA -0.164 4.157 4.320 0.001 0.000 0.207 7 K C 1.780 178.414 176.600 0.055 0.000 1.049 7 K CA 1.624 57.934 56.287 0.040 0.000 0.931 7 K CB -0.332 32.194 32.500 0.043 0.000 0.714 7 K HN 0.406 nan 8.250 nan 0.000 0.440 8 F N 2.245 122.201 119.950 0.009 0.000 2.134 8 F HA -0.174 4.353 4.527 0.001 0.000 0.299 8 F C 1.781 177.620 175.800 0.064 0.000 1.097 8 F CA 1.801 59.854 58.000 0.089 0.000 1.264 8 F CB -0.041 39.002 39.000 0.072 0.000 1.001 8 F HN 0.136 nan 8.300 nan 0.000 0.479 9 E N -0.039 120.289 120.200 0.213 0.000 2.058 9 E HA -0.279 4.072 4.350 0.001 0.000 0.194 9 E C 2.342 178.923 176.600 -0.031 0.000 0.997 9 E CA 1.508 57.974 56.400 0.110 0.000 0.801 9 E CB -0.331 29.445 29.700 0.128 0.000 0.746 9 E HN 0.373 nan 8.360 nan 0.000 0.450 10 R N 0.827 121.302 120.500 -0.042 0.000 2.081 10 R HA -0.173 4.168 4.340 0.001 0.000 0.235 10 R C 2.151 178.367 176.300 -0.141 0.000 1.131 10 R CA 1.601 57.664 56.100 -0.061 0.000 0.960 10 R CB 0.054 30.326 30.300 -0.047 0.000 0.856 10 R HN 0.218 nan 8.270 nan 0.000 0.436 11 Q N -1.505 118.089 119.800 -0.344 0.000 2.187 11 Q HA -0.075 4.266 4.340 0.001 0.000 0.199 11 Q C 0.892 176.247 176.000 -1.076 0.000 0.957 11 Q CA 0.844 56.221 55.803 -0.709 0.000 0.857 11 Q CB 0.429 28.605 28.738 -0.937 0.000 0.929 11 Q HN 0.569 nan 8.270 nan 0.000 0.453 12 H N -2.041 116.696 119.070 -0.555 0.000 3.233 12 H HA 0.255 4.812 4.556 0.001 0.000 0.263 12 H C -0.047 175.083 175.328 -0.329 0.000 1.168 12 H CA 0.016 55.645 56.048 -0.698 0.000 1.159 12 H CB 0.916 30.015 29.762 -1.104 0.000 1.593 12 H HN 0.087 nan 8.280 nan 0.000 0.580 13 M N 1.414 120.988 119.600 -0.043 0.000 2.205 13 M HA 0.225 4.705 4.480 0.001 0.000 0.344 13 M C -0.565 175.797 176.300 0.102 0.000 1.085 13 M CA -0.311 55.023 55.300 0.056 0.000 1.001 13 M CB 1.735 34.379 32.600 0.074 0.000 1.626 13 M HN -0.038 nan 8.290 nan 0.000 0.442 14 D N 1.320 121.753 120.400 0.055 0.000 2.429 14 D HA 0.316 4.956 4.640 0.001 0.000 0.255 14 D C -0.070 176.287 176.300 0.095 0.000 1.257 14 D CA -0.053 53.969 54.000 0.037 0.000 0.890 14 D CB 0.861 41.651 40.800 -0.016 0.000 1.267 14 D HN 0.419 nan 8.370 nan 0.000 0.521 15 S N 0.108 115.860 115.700 0.085 0.000 2.603 15 S HA -0.064 4.407 4.470 0.001 0.000 0.220 15 S C 1.783 176.437 174.600 0.089 0.000 0.967 15 S CA 0.510 58.767 58.200 0.095 0.000 0.920 15 S CB 0.114 63.356 63.200 0.071 0.000 0.773 15 S HN 0.538 nan 8.310 nan 0.000 0.529 16 S N 1.299 117.051 115.700 0.086 0.000 2.558 16 S HA 0.050 4.521 4.470 0.001 0.000 0.217 16 S C 0.817 175.451 174.600 0.056 0.000 0.975 16 S CA 0.163 58.397 58.200 0.057 0.000 0.912 16 S CB -0.295 62.927 63.200 0.037 0.000 0.776 16 S HN 0.501 nan 8.310 nan 0.000 0.526 17 T N -1.211 113.397 114.554 0.090 0.000 2.903 17 T HA 0.572 4.923 4.350 0.001 0.000 0.299 17 T C 0.732 175.412 174.700 -0.034 0.000 1.093 17 T CA -0.101 62.008 62.100 0.016 0.000 1.002 17 T CB 1.693 70.558 68.868 -0.006 0.000 1.127 17 T HN 0.117 nan 8.240 nan 0.000 0.488 18 S N 0.614 116.247 115.700 -0.111 0.000 2.461 18 S HA 0.520 4.990 4.470 0.001 0.000 0.228 18 S C 0.865 175.268 174.600 -0.327 0.000 1.005 18 S CA 0.149 58.274 58.200 -0.125 0.000 0.942 18 S CB -0.439 62.710 63.200 -0.085 0.000 0.776 18 S HN 1.703 nan 8.310 nan 0.000 0.514 19 A N -0.021 122.453 122.820 -0.577 0.000 2.569 19 A HA 0.708 5.029 4.320 0.001 0.000 0.292 19 A C -0.604 176.534 177.584 -0.743 0.000 1.032 19 A CA -0.527 51.037 52.037 -0.789 0.000 0.669 19 A CB -0.029 18.756 19.000 -0.359 0.000 1.290 19 A HN 1.094 nan 8.150 nan 0.000 0.422 20 A N 0.897 123.253 122.820 -0.774 0.000 2.545 20 A HA 0.468 4.789 4.320 0.001 0.000 0.253 20 A C 1.244 178.661 177.584 -0.279 0.000 1.074 20 A CA 0.681 52.339 52.037 -0.632 0.000 0.760 20 A CB -0.383 18.266 19.000 -0.584 0.000 1.005 20 A HN 2.073 nan 8.150 nan 0.000 0.506 21 S N 1.128 116.737 115.700 -0.152 0.000 2.556 21 S HA 0.359 4.830 4.470 0.001 0.000 0.216 21 S C 0.531 175.116 174.600 -0.025 0.000 0.970 21 S CA 0.448 58.602 58.200 -0.077 0.000 0.912 21 S CB -0.451 62.719 63.200 -0.050 0.000 0.790 21 S HN 1.973 nan 8.310 nan 0.000 0.504 22 S N 0.319 116.023 115.700 0.008 0.000 2.611 22 S HA 0.438 4.909 4.470 0.001 0.000 0.268 22 S C 0.621 175.263 174.600 0.070 0.000 1.156 22 S CA 0.031 58.251 58.200 0.034 0.000 0.817 22 S CB 0.753 63.975 63.200 0.038 0.000 1.122 22 S HN 0.407 nan 8.310 nan 0.000 0.466 23 S N 1.252 116.987 115.700 0.059 0.000 2.442 23 S HA -0.069 4.402 4.470 0.001 0.000 0.236 23 S C 1.002 175.662 174.600 0.099 0.000 1.007 23 S CA 1.016 59.261 58.200 0.074 0.000 0.965 23 S CB -0.779 62.454 63.200 0.054 0.000 0.773 23 S HN 0.690 nan 8.310 nan 0.000 0.504 24 N N 0.352 119.105 118.700 0.088 0.000 2.398 24 N HA 0.108 4.849 4.740 0.001 0.000 0.188 24 N C 0.954 176.509 175.510 0.074 0.000 1.122 24 N CA 0.256 53.350 53.050 0.073 0.000 0.866 24 N CB -0.424 38.087 38.487 0.040 0.000 0.970 24 N HN 0.603 nan 8.380 nan 0.000 0.462 25 Y N 1.328 121.622 120.300 -0.010 0.000 2.069 25 Y HA -0.358 4.193 4.550 0.003 0.000 0.278 25 Y C 2.296 178.159 175.900 -0.062 0.000 1.175 25 Y CA 1.697 59.772 58.100 -0.042 0.000 1.134 25 Y CB -0.471 37.970 38.460 -0.031 0.000 0.965 25 Y HN 0.049 nan 8.280 nan 0.000 0.498 26 c N 0.707 119.350 118.600 0.072 0.000 2.453 26 c HA -0.173 4.397 4.570 0.001 0.000 0.277 26 c C 2.504 176.506 174.090 -0.147 0.000 1.262 26 c CA 1.231 57.531 56.329 -0.049 0.000 1.718 26 c CB -1.412 41.175 42.510 0.129 0.000 2.031 26 c HN 0.646 nan 8.230 nan 0.000 0.480 27 N N 0.881 119.595 118.700 0.023 0.000 2.094 27 N HA -0.177 4.564 4.740 0.001 0.000 0.191 27 N C 1.749 177.220 175.510 -0.065 0.000 1.023 27 N CA 1.523 54.613 53.050 0.066 0.000 0.857 27 N CB -0.551 37.990 38.487 0.089 0.000 1.013 27 N HN 0.664 nan 8.380 nan 0.000 0.426 28 Q N -0.626 119.086 119.800 -0.147 0.000 2.079 28 Q HA 0.062 4.402 4.340 0.001 0.000 0.200 28 Q C 1.891 177.718 176.000 -0.289 0.000 0.974 28 Q CA 0.923 56.610 55.803 -0.193 0.000 0.840 28 Q CB -0.003 28.615 28.738 -0.200 0.000 0.898 28 Q HN 0.303 nan 8.270 nan 0.000 0.430 29 M N -0.364 118.942 119.600 -0.490 0.000 2.200 29 M HA -0.037 4.444 4.480 0.001 0.000 0.265 29 M C 1.994 178.111 176.300 -0.304 0.000 1.066 29 M CA 1.113 56.050 55.300 -0.604 0.000 1.127 29 M CB -0.450 31.396 32.600 -1.257 0.000 1.379 29 M HN 0.305 nan 8.290 nan 0.000 0.420 30 M N -0.161 119.292 119.600 -0.245 0.000 2.159 30 M HA -0.167 4.314 4.480 0.001 0.000 0.263 30 M C 2.051 178.302 176.300 -0.083 0.000 1.063 30 M CA 1.420 56.615 55.300 -0.176 0.000 1.110 30 M CB -1.216 31.080 32.600 -0.507 0.000 1.374 30 M HN 0.271 nan 8.290 nan 0.000 0.411 31 K N 0.498 120.852 120.400 -0.077 0.000 2.031 31 K HA -0.105 4.216 4.320 0.001 0.000 0.205 31 K C 2.143 178.713 176.600 -0.051 0.000 1.049 31 K CA 1.780 58.046 56.287 -0.034 0.000 0.939 31 K CB 0.076 32.560 32.500 -0.028 0.000 0.717 31 K HN 0.348 nan 8.250 nan 0.000 0.438 32 S N 0.326 115.970 115.700 -0.093 0.000 2.428 32 S HA -0.009 4.461 4.470 0.001 0.000 0.230 32 S C 1.623 176.180 174.600 -0.071 0.000 1.014 32 S CA 0.373 58.520 58.200 -0.089 0.000 0.957 32 S CB -0.097 63.028 63.200 -0.125 0.000 0.784 32 S HN 0.207 nan 8.310 nan 0.000 0.499 33 R N 1.859 122.319 120.500 -0.066 0.000 2.335 33 R HA 0.257 4.598 4.340 0.001 0.000 0.223 33 R C -0.135 176.151 176.300 -0.024 0.000 0.940 33 R CA 0.109 56.192 56.100 -0.029 0.000 1.086 33 R CB -1.687 28.635 30.300 0.037 0.000 1.073 33 R HN 0.687 nan 8.270 nan 0.000 0.504 34 N N 0.465 119.153 118.700 -0.020 0.000 2.758 34 N HA -0.173 4.568 4.740 0.001 0.000 0.248 34 N C -0.064 175.445 175.510 -0.002 0.000 1.076 34 N CA 0.089 53.136 53.050 -0.005 0.000 0.696 34 N CB -1.063 37.420 38.487 -0.006 0.000 0.979 34 N HN 0.193 nan 8.380 nan 0.000 0.550 35 L N -0.390 120.832 121.223 -0.002 0.000 2.667 35 L HA 0.138 4.479 4.340 0.001 0.000 0.232 35 L C 1.371 178.277 176.870 0.059 0.000 1.138 35 L CA 0.654 55.492 54.840 -0.003 0.000 0.921 35 L CB 0.118 42.145 42.059 -0.052 0.000 1.180 35 L HN 0.333 nan 8.230 nan 0.000 0.487 36 T N -5.213 109.397 114.554 0.093 0.000 3.380 36 T HA 0.126 4.477 4.350 0.001 0.000 0.289 36 T C 1.093 175.929 174.700 0.226 0.000 1.012 36 T CA -0.475 61.734 62.100 0.181 0.000 0.944 36 T CB 0.494 69.489 68.868 0.210 0.000 1.172 36 T HN 0.044 nan 8.240 nan 0.000 0.502 37 K N 1.494 121.976 120.400 0.137 0.000 1.965 37 K HA -0.133 4.187 4.320 0.001 0.000 0.218 37 K C 0.978 177.688 176.600 0.183 0.000 1.048 37 K CA 2.099 58.466 56.287 0.134 0.000 0.960 37 K CB -0.025 32.509 32.500 0.056 0.000 0.732 37 K HN 0.193 nan 8.250 nan 0.000 0.444 38 D N -0.393 119.996 120.400 -0.020 0.000 2.423 38 D HA 0.050 4.691 4.640 0.001 0.000 0.208 38 D C -0.036 175.764 176.300 -0.833 0.000 1.068 38 D CA 0.249 54.089 54.000 -0.268 0.000 0.860 38 D CB 0.593 41.298 40.800 -0.158 0.000 0.992 38 D HN 0.333 nan 8.370 nan 0.000 0.504 39 R N -1.217 118.989 120.500 -0.491 0.000 2.716 39 R HA 0.492 4.833 4.340 0.001 0.000 0.271 39 R C -1.206 175.083 176.300 -0.019 0.000 1.028 39 R CA -0.737 55.104 56.100 -0.431 0.000 0.883 39 R CB 0.361 30.502 30.300 -0.264 0.000 1.250 39 R HN -0.203 nan 8.270 nan 0.000 0.465 40 c N 1.769 120.426 118.600 0.095 0.000 2.555 40 c HA 0.230 4.800 4.570 0.001 0.000 0.385 40 c C 0.651 174.828 174.090 0.144 0.000 1.296 40 c CA -0.370 56.068 56.329 0.182 0.000 1.757 40 c CB -0.328 42.256 42.510 0.123 0.000 2.445 40 c HN 0.723 nan 8.230 nan 0.000 0.571 41 K N 4.706 125.213 120.400 0.179 0.000 2.436 41 K HA 0.045 4.365 4.320 0.001 0.000 0.282 41 K C -1.499 175.227 176.600 0.210 0.000 1.044 41 K CA -0.671 55.693 56.287 0.128 0.000 1.028 41 K CB 0.714 33.251 32.500 0.061 0.000 0.919 41 K HN 0.377 nan 8.250 nan 0.000 0.474 42 P HA -0.095 nan 4.420 nan 0.000 0.216 42 P C -0.526 176.882 177.300 0.181 0.000 1.153 42 P CA 0.564 63.738 63.100 0.124 0.000 0.844 42 P CB 0.346 32.082 31.700 0.060 0.000 0.787 43 V N -0.722 119.268 119.914 0.127 0.000 2.808 43 V HA 0.523 4.644 4.120 0.001 0.000 0.308 43 V C -0.875 175.229 176.094 0.017 0.000 1.099 43 V CA -0.582 61.775 62.300 0.095 0.000 0.920 43 V CB 1.994 33.859 31.823 0.071 0.000 1.014 43 V HN -0.048 nan 8.190 nan 0.000 0.425 44 N N 1.111 119.777 118.700 -0.056 0.000 2.452 44 N HA 0.515 5.256 4.740 0.001 0.000 0.277 44 N C -1.214 174.090 175.510 -0.344 0.000 1.078 44 N CA -0.265 52.650 53.050 -0.224 0.000 0.947 44 N CB 2.229 40.486 38.487 -0.384 0.000 1.655 44 N HN 0.636 nan 8.380 nan 0.000 0.490 45 T N 2.836 117.110 114.554 -0.467 0.000 2.794 45 T HA 0.507 4.858 4.350 0.001 0.000 0.280 45 T C -0.858 173.422 174.700 -0.701 0.000 0.987 45 T CA -0.099 61.656 62.100 -0.576 0.000 0.993 45 T CB 0.167 68.480 68.868 -0.924 0.000 0.939 45 T HN 0.238 nan 8.240 nan 0.000 0.449 46 F N 1.702 121.488 119.950 -0.273 0.000 2.443 46 F HA 0.557 5.085 4.527 0.001 0.000 0.335 46 F C 0.089 175.648 175.800 -0.402 0.000 1.104 46 F CA -1.023 56.800 58.000 -0.296 0.000 1.013 46 F CB 1.392 40.280 39.000 -0.186 0.000 1.136 46 F HN 0.176 nan 8.300 nan 0.000 0.470 47 V N 3.277 123.101 119.914 -0.150 0.000 2.398 47 V HA 0.226 4.347 4.120 0.001 0.000 0.286 47 V C -0.092 175.904 176.094 -0.163 0.000 1.026 47 V CA -0.840 61.389 62.300 -0.118 0.000 0.868 47 V CB 1.031 32.893 31.823 0.065 0.000 0.982 47 V HN 0.648 nan 8.190 nan 0.000 0.443 48 H N 4.256 123.370 119.070 0.073 0.000 2.553 48 H HA 0.476 5.033 4.556 0.002 0.000 0.222 48 H C -0.226 175.129 175.328 0.044 0.000 1.779 48 H CA -0.163 55.911 56.048 0.043 0.000 1.241 48 H CB 0.310 30.068 29.762 -0.006 0.000 1.647 48 H HN 0.645 nan 8.280 nan 0.000 0.523 49 E N 0.594 120.871 120.200 0.128 0.000 2.456 49 E HA 0.204 4.555 4.350 0.001 0.000 0.276 49 E C -0.046 176.608 176.600 0.090 0.000 0.981 49 E CA -0.813 55.648 56.400 0.103 0.000 0.814 49 E CB 1.646 31.403 29.700 0.095 0.000 1.382 49 E HN 0.340 nan 8.360 nan 0.000 0.459 50 S N 0.060 115.804 115.700 0.074 0.000 2.579 50 S HA 0.026 4.497 4.470 0.001 0.000 0.275 50 S C 1.214 175.859 174.600 0.075 0.000 1.345 50 S CA -0.500 57.739 58.200 0.066 0.000 1.031 50 S CB 0.570 63.800 63.200 0.051 0.000 0.892 50 S HN 0.539 nan 8.310 nan 0.000 0.529 51 L N 2.476 123.743 121.223 0.074 0.000 2.042 51 L HA -0.008 4.332 4.340 0.001 0.000 0.210 51 L C 2.592 179.499 176.870 0.061 0.000 1.076 51 L CA 2.432 57.322 54.840 0.084 0.000 0.749 51 L CB -1.598 40.506 42.059 0.075 0.000 0.893 51 L HN 0.959 nan 8.230 nan 0.000 0.432 52 A N -0.841 122.005 122.820 0.043 0.000 1.908 52 A HA -0.246 4.075 4.320 0.001 0.000 0.218 52 A C 2.014 179.613 177.584 0.025 0.000 1.181 52 A CA 1.997 54.050 52.037 0.027 0.000 0.627 52 A CB -0.902 18.112 19.000 0.024 0.000 0.818 52 A HN 0.525 nan 8.150 nan 0.000 0.445 53 D N -0.547 119.876 120.400 0.039 0.000 2.144 53 D HA -0.082 4.559 4.640 0.001 0.000 0.199 53 D C 2.006 178.327 176.300 0.036 0.000 0.984 53 D CA 1.303 55.326 54.000 0.038 0.000 0.834 53 D CB -0.262 40.569 40.800 0.052 0.000 0.955 53 D HN 0.225 nan 8.370 nan 0.000 0.465 54 V N 0.551 120.502 119.914 0.061 0.000 2.379 54 V HA -0.204 3.917 4.120 0.001 0.000 0.245 54 V C 2.352 178.443 176.094 -0.005 0.000 1.044 54 V CA 1.372 63.718 62.300 0.076 0.000 1.036 54 V CB -0.472 31.461 31.823 0.183 0.000 0.664 54 V HN 0.179 nan 8.190 nan 0.000 0.453 55 Q N 0.124 119.912 119.800 -0.020 0.000 2.135 55 Q HA -0.175 4.165 4.340 0.001 0.000 0.204 55 Q C 2.356 178.293 176.000 -0.105 0.000 0.981 55 Q CA 1.730 57.482 55.803 -0.086 0.000 0.856 55 Q CB -0.431 28.274 28.738 -0.054 0.000 0.902 55 Q HN 0.670 nan 8.270 nan 0.000 0.425 56 A N 0.331 123.112 122.820 -0.066 0.000 2.070 56 A HA -0.114 4.206 4.320 0.001 0.000 0.220 56 A C 2.239 179.745 177.584 -0.130 0.000 1.159 56 A CA 0.970 52.962 52.037 -0.075 0.000 0.656 56 A CB -0.478 18.502 19.000 -0.033 0.000 0.800 56 A HN 0.221 nan 8.150 nan 0.000 0.453 57 V N -0.842 118.994 119.914 -0.130 0.000 2.568 57 V HA -0.325 3.796 4.120 0.001 0.000 0.253 57 V C 2.341 178.283 176.094 -0.253 0.000 1.072 57 V CA 1.838 64.041 62.300 -0.163 0.000 1.084 57 V CB -1.225 30.544 31.823 -0.090 0.000 0.676 57 V HN 0.714 nan 8.190 nan 0.000 0.469 58 c N 0.821 119.217 118.600 -0.340 0.000 2.443 58 c HA -0.037 4.534 4.570 0.001 0.000 0.290 58 c C 2.367 176.016 174.090 -0.734 0.000 1.476 58 c CA 1.140 57.081 56.329 -0.646 0.000 1.772 58 c CB -1.593 40.627 42.510 -0.484 0.000 1.714 58 c HN 0.744 nan 8.230 nan 0.000 0.562 59 S N -1.654 113.819 115.700 -0.379 0.000 2.749 59 S HA 0.225 4.696 4.470 0.001 0.000 0.246 59 S C 0.301 174.825 174.600 -0.127 0.000 1.023 59 S CA -0.436 57.632 58.200 -0.220 0.000 1.012 59 S CB 0.005 63.143 63.200 -0.104 0.000 0.942 59 S HN 0.688 nan 8.310 nan 0.000 0.531 60 Q N 1.235 120.906 119.800 -0.215 0.000 3.014 60 Q HA 0.414 4.755 4.340 0.001 0.000 0.208 60 Q C -0.419 175.549 176.000 -0.053 0.000 1.154 60 Q CA -0.720 54.806 55.803 -0.462 0.000 0.459 60 Q CB 0.071 28.208 28.738 -1.000 0.000 5.395 60 Q HN 0.134 nan 8.270 nan 0.000 0.328 61 K N 2.104 122.441 120.400 -0.104 0.000 2.349 61 K HA 0.048 4.369 4.320 0.001 0.000 0.289 61 K C -0.639 175.993 176.600 0.055 0.000 1.064 61 K CA 0.234 56.602 56.287 0.135 0.000 0.947 61 K CB -0.018 32.586 32.500 0.173 0.000 1.007 61 K HN 0.373 nan 8.250 nan 0.000 0.478 62 N N 3.910 122.601 118.700 -0.015 0.000 2.452 62 N HA 0.168 4.909 4.740 0.001 0.000 0.266 62 N C -0.785 174.578 175.510 -0.246 0.000 1.175 62 N CA -0.304 52.525 53.050 -0.369 0.000 0.945 62 N CB 0.492 38.830 38.487 -0.248 0.000 1.063 62 N HN 0.361 nan 8.380 nan 0.000 0.472 63 V N 0.585 120.316 119.914 -0.304 0.000 3.130 63 V HA 0.796 4.917 4.120 0.001 0.000 0.310 63 V C -0.048 175.937 176.094 -0.182 0.000 1.158 63 V CA -1.216 60.976 62.300 -0.180 0.000 1.029 63 V CB 1.005 32.750 31.823 -0.129 0.000 1.057 63 V HN 0.668 nan 8.190 nan 0.000 0.436 64 A N 0.997 123.744 122.820 -0.121 0.000 2.445 64 A HA 0.535 4.856 4.320 0.001 0.000 0.242 64 A C 0.461 177.986 177.584 -0.097 0.000 1.075 64 A CA 0.029 52.006 52.037 -0.100 0.000 0.777 64 A CB -0.228 18.730 19.000 -0.070 0.000 1.013 64 A HN 1.237 nan 8.150 nan 0.000 0.493 65 c N 1.450 119.999 118.600 -0.085 0.000 2.520 65 c HA 0.262 4.833 4.570 0.001 0.000 0.376 65 c C 2.001 176.056 174.090 -0.058 0.000 1.268 65 c CA -0.653 55.632 56.329 -0.073 0.000 2.414 65 c CB 0.588 43.062 42.510 -0.059 0.000 2.521 65 c HN 1.016 nan 8.230 nan 0.000 0.618 66 K N 1.674 122.042 120.400 -0.055 0.000 2.152 66 K HA -0.166 4.154 4.320 0.001 0.000 0.206 66 K C 1.447 178.025 176.600 -0.037 0.000 1.048 66 K CA 1.828 58.090 56.287 -0.042 0.000 0.933 66 K CB -0.221 32.258 32.500 -0.035 0.000 0.721 66 K HN 0.778 nan 8.250 nan 0.000 0.447 67 N N -0.232 118.443 118.700 -0.042 0.000 2.461 67 N HA -0.034 4.706 4.740 0.001 0.000 0.188 67 N C 1.007 176.498 175.510 -0.031 0.000 1.134 67 N CA 1.124 54.152 53.050 -0.037 0.000 0.878 67 N CB 0.451 38.910 38.487 -0.047 0.000 0.972 67 N HN 0.277 nan 8.380 nan 0.000 0.456 68 G N -0.882 107.898 108.800 -0.034 0.000 2.194 68 G HA2 -0.278 3.683 3.960 0.001 0.000 0.236 68 G HA3 -0.278 3.683 3.960 0.001 0.000 0.236 68 G C -0.184 174.699 174.900 -0.029 0.000 0.987 68 G CA 0.083 45.165 45.100 -0.030 0.000 0.635 68 G HN 0.486 nan 8.290 nan 0.000 0.520 69 Q N 0.164 119.948 119.800 -0.028 0.000 2.443 69 Q HA 0.456 4.796 4.340 0.001 0.000 0.232 69 Q C 1.388 177.366 176.000 -0.036 0.000 1.026 69 Q CA 0.841 56.632 55.803 -0.020 0.000 0.924 69 Q CB 0.589 29.324 28.738 -0.005 0.000 1.256 69 Q HN 0.519 nan 8.270 nan 0.000 0.519 70 T N -2.673 111.862 114.554 -0.031 0.000 3.174 70 T HA 0.047 4.398 4.350 0.001 0.000 0.269 70 T C 0.412 175.061 174.700 -0.085 0.000 1.017 70 T CA -0.420 61.642 62.100 -0.064 0.000 0.899 70 T CB -0.112 68.728 68.868 -0.046 0.000 1.077 70 T HN 0.597 nan 8.240 nan 0.000 0.552 71 N N 0.547 119.228 118.700 -0.032 0.000 2.320 71 N HA 0.158 4.898 4.740 0.001 0.000 0.237 71 N C -0.367 175.129 175.510 -0.024 0.000 1.129 71 N CA -0.449 52.630 53.050 0.049 0.000 0.854 71 N CB -0.784 37.799 38.487 0.161 0.000 1.083 71 N HN 0.293 nan 8.380 nan 0.000 0.504 72 c N 0.540 119.001 118.600 -0.233 0.000 2.364 72 c HA 0.577 5.148 4.570 0.001 0.000 0.356 72 c C -0.633 173.127 174.090 -0.550 0.000 1.201 72 c CA -0.354 55.846 56.329 -0.215 0.000 2.227 72 c CB -0.272 42.147 42.510 -0.152 0.000 2.387 72 c HN 0.415 nan 8.230 nan 0.000 0.546 73 Y N 0.601 120.844 120.300 -0.096 0.000 2.457 73 Y HA 0.473 5.024 4.550 0.001 0.000 0.343 73 Y C -0.075 175.753 175.900 -0.120 0.000 0.994 73 Y CA -0.470 57.571 58.100 -0.099 0.000 1.031 73 Y CB 1.227 39.623 38.460 -0.108 0.000 1.246 73 Y HN 0.605 nan 8.280 nan 0.000 0.449 74 Q N 2.183 121.987 119.800 0.007 0.000 2.307 74 Q HA 0.475 4.816 4.340 0.001 0.000 0.262 74 Q C -0.588 175.403 176.000 -0.015 0.000 0.961 74 Q CA -0.850 54.944 55.803 -0.016 0.000 0.882 74 Q CB 1.196 29.912 28.738 -0.037 0.000 1.264 74 Q HN 0.794 nan 8.270 nan 0.000 0.446 75 S N 3.419 119.137 115.700 0.030 0.000 2.552 75 S HA -0.007 4.463 4.470 0.001 0.000 0.289 75 S C 0.459 175.183 174.600 0.207 0.000 1.304 75 S CA -0.266 57.958 58.200 0.041 0.000 1.063 75 S CB 0.322 63.579 63.200 0.094 0.000 0.848 75 S HN 0.657 nan 8.310 nan 0.000 0.499 76 Y N 2.364 122.756 120.300 0.152 0.000 2.224 76 Y HA 0.009 4.559 4.550 0.001 0.000 0.289 76 Y C 1.602 177.652 175.900 0.249 0.000 1.146 76 Y CA 0.355 58.546 58.100 0.152 0.000 1.182 76 Y CB -0.928 37.588 38.460 0.093 0.000 0.983 76 Y HN 0.641 nan 8.280 nan 0.000 0.524 77 S N -0.643 115.257 115.700 0.334 0.000 2.681 77 S HA 0.411 4.881 4.470 0.001 0.000 0.299 77 S C 0.212 174.772 174.600 -0.067 0.000 1.113 77 S CA -0.733 57.562 58.200 0.158 0.000 1.013 77 S CB 1.536 64.799 63.200 0.105 0.000 1.076 77 S HN 0.278 nan 8.310 nan 0.000 0.534 78 T N -0.247 114.122 114.554 -0.308 0.000 2.860 78 T HA 0.568 4.918 4.350 0.001 0.000 0.299 78 T C -0.198 174.442 174.700 -0.101 0.000 1.045 78 T CA -0.424 61.459 62.100 -0.362 0.000 1.071 78 T CB -0.087 68.592 68.868 -0.315 0.000 0.985 78 T HN 0.531 nan 8.240 nan 0.000 0.537 79 M N 1.510 121.086 119.600 -0.041 0.000 2.572 79 M HA 0.383 4.864 4.480 0.001 0.000 0.299 79 M C 0.065 176.397 176.300 0.055 0.000 1.205 79 M CA -0.924 54.395 55.300 0.032 0.000 0.876 79 M CB 2.643 35.288 32.600 0.076 0.000 1.728 79 M HN 0.764 nan 8.290 nan 0.000 0.458 80 S N 3.037 118.787 115.700 0.084 0.000 2.510 80 S HA 0.591 5.062 4.470 0.001 0.000 0.279 80 S C -0.642 174.085 174.600 0.212 0.000 1.284 80 S CA -0.588 57.685 58.200 0.122 0.000 1.059 80 S CB -0.222 63.041 63.200 0.104 0.000 0.901 80 S HN 0.551 nan 8.310 nan 0.000 0.491 81 I N 1.702 122.389 120.570 0.195 0.000 3.074 81 I HA 0.710 4.881 4.170 0.001 0.000 0.310 81 I C -0.954 175.262 176.117 0.165 0.000 1.153 81 I CA -0.792 60.596 61.300 0.147 0.000 0.993 81 I CB 2.484 40.539 38.000 0.092 0.000 1.237 81 I HN 0.357 nan 8.210 nan 0.000 0.443 82 T N 1.912 116.534 114.554 0.112 0.000 2.840 82 T HA 0.305 4.655 4.350 0.001 0.000 0.287 82 T C -1.079 173.691 174.700 0.117 0.000 0.991 82 T CA -0.194 61.987 62.100 0.134 0.000 0.964 82 T CB 1.235 70.192 68.868 0.150 0.000 0.954 82 T HN 0.657 nan 8.240 nan 0.000 0.438 83 D N 1.488 121.942 120.400 0.089 0.000 2.225 83 D HA 0.420 5.061 4.640 0.001 0.000 0.248 83 D C -0.694 175.680 176.300 0.123 0.000 1.096 83 D CA -0.332 53.707 54.000 0.066 0.000 0.863 83 D CB 0.602 41.439 40.800 0.061 0.000 1.156 83 D HN 0.499 nan 8.370 nan 0.000 0.450 84 c N 4.727 123.392 118.600 0.109 0.000 2.319 84 c HA 0.637 5.208 4.570 0.001 0.000 0.323 84 c C 0.008 174.231 174.090 0.223 0.000 1.277 84 c CA -0.801 55.623 56.329 0.158 0.000 1.517 84 c CB 0.052 42.586 42.510 0.039 0.000 2.206 84 c HN 0.515 nan 8.230 nan 0.000 0.486 85 R N 1.737 122.429 120.500 0.320 0.000 2.621 85 R HA 0.369 4.710 4.340 0.001 0.000 0.284 85 R C -0.700 175.728 176.300 0.214 0.000 0.998 85 R CA -0.621 55.644 56.100 0.275 0.000 0.895 85 R CB 1.933 32.316 30.300 0.138 0.000 1.195 85 R HN 0.731 nan 8.270 nan 0.000 0.450 86 E N 1.678 121.887 120.200 0.016 0.000 2.442 86 E HA -0.019 4.331 4.350 0.001 0.000 0.262 86 E C 0.230 176.760 176.600 -0.117 0.000 1.004 86 E CA 0.552 56.782 56.400 -0.283 0.000 0.928 86 E CB 0.779 30.320 29.700 -0.266 0.000 0.937 86 E HN 0.518 nan 8.360 nan 0.000 0.446 87 T N -0.759 113.715 114.554 -0.133 0.000 2.897 87 T HA 0.317 4.668 4.350 0.001 0.000 0.278 87 T C 1.342 176.006 174.700 -0.060 0.000 0.981 87 T CA -0.412 61.653 62.100 -0.059 0.000 0.973 87 T CB 1.473 70.319 68.868 -0.037 0.000 1.092 87 T HN 0.453 nan 8.240 nan 0.000 0.543 88 G N 0.181 108.961 108.800 -0.033 0.000 2.450 88 G HA2 -0.142 3.819 3.960 0.001 0.000 0.220 88 G HA3 -0.142 3.819 3.960 0.001 0.000 0.220 88 G C 1.516 176.397 174.900 -0.032 0.000 1.130 88 G CA 0.680 45.764 45.100 -0.027 0.000 0.760 88 G HN 0.695 nan 8.290 nan 0.000 0.557 89 S N -0.138 115.541 115.700 -0.035 0.000 2.561 89 S HA 0.124 4.594 4.470 0.001 0.000 0.225 89 S C 1.341 175.912 174.600 -0.049 0.000 0.977 89 S CA 0.039 58.219 58.200 -0.034 0.000 0.926 89 S CB 0.034 63.219 63.200 -0.026 0.000 0.769 89 S HN 0.294 nan 8.310 nan 0.000 0.533 90 S N 2.318 117.971 115.700 -0.077 0.000 2.488 90 S HA 0.241 4.712 4.470 0.001 0.000 0.278 90 S C -0.293 174.273 174.600 -0.056 0.000 1.259 90 S CA -0.217 57.920 58.200 -0.105 0.000 1.061 90 S CB 0.084 63.161 63.200 -0.205 0.000 0.910 90 S HN 0.381 nan 8.310 nan 0.000 0.491 91 K N 5.016 125.398 120.400 -0.031 0.000 2.652 91 K HA 0.142 4.463 4.320 0.001 0.000 0.249 91 K C -1.334 175.290 176.600 0.040 0.000 0.986 91 K CA -0.717 55.578 56.287 0.013 0.000 0.867 91 K CB 0.730 33.232 32.500 0.003 0.000 1.201 91 K HN 0.695 nan 8.250 nan 0.000 0.450 92 Y N 5.885 126.168 120.300 -0.029 0.000 2.811 92 Y HA 0.004 4.555 4.550 0.001 0.000 0.334 92 Y C -1.521 174.374 175.900 -0.009 0.000 1.247 92 Y CA -0.413 57.679 58.100 -0.013 0.000 1.526 92 Y CB 0.864 39.320 38.460 -0.005 0.000 1.284 92 Y HN 0.532 nan 8.280 nan 0.000 0.586 93 P HA 0.096 nan 4.420 nan 0.000 0.257 93 P C -1.145 175.924 177.300 -0.384 0.000 1.325 93 P CA 0.378 62.854 63.100 -1.041 0.000 0.850 93 P CB -0.040 31.093 31.700 -0.945 0.000 1.324 94 N N -0.035 118.550 118.700 -0.191 0.000 3.301 94 N HA 0.153 4.894 4.740 0.001 0.000 0.289 94 N C -0.353 175.126 175.510 -0.052 0.000 1.343 94 N CA -0.396 52.597 53.050 -0.096 0.000 1.136 94 N CB -0.188 38.255 38.487 -0.072 0.000 1.402 94 N HN 0.058 nan 8.380 nan 0.000 0.516 95 c N 1.328 119.917 118.600 -0.018 0.000 2.679 95 c HA 0.528 5.099 4.570 0.001 0.000 0.417 95 c C 0.997 175.053 174.090 -0.058 0.000 1.302 95 c CA -0.553 55.760 56.329 -0.026 0.000 1.973 95 c CB -0.868 41.720 42.510 0.130 0.000 2.715 95 c HN 0.598 nan 8.230 nan 0.000 0.628 96 A N 2.557 125.229 122.820 -0.246 0.000 2.408 96 A HA 0.757 5.077 4.320 0.001 0.000 0.295 96 A C -1.488 175.894 177.584 -0.337 0.000 1.040 96 A CA -0.371 51.576 52.037 -0.149 0.000 0.707 96 A CB 0.709 19.658 19.000 -0.085 0.000 1.235 96 A HN 0.787 nan 8.150 nan 0.000 0.418 97 Y N 0.874 121.195 120.300 0.034 0.000 2.462 97 Y HA 0.528 5.079 4.550 0.001 0.000 0.346 97 Y C 0.318 176.249 175.900 0.053 0.000 0.976 97 Y CA -0.608 57.521 58.100 0.048 0.000 1.044 97 Y CB 2.249 40.746 38.460 0.061 0.000 1.230 97 Y HN 0.715 nan 8.280 nan 0.000 0.455 98 K N 1.433 121.955 120.400 0.202 0.000 2.205 98 K HA 0.396 4.717 4.320 0.001 0.000 0.279 98 K C -0.935 175.774 176.600 0.181 0.000 1.027 98 K CA -0.227 56.150 56.287 0.150 0.000 0.932 98 K CB 0.668 33.229 32.500 0.102 0.000 1.032 98 K HN 0.694 nan 8.250 nan 0.000 0.466 99 T N 3.326 117.972 114.554 0.153 0.000 2.743 99 T HA 0.219 4.570 4.350 0.001 0.000 0.292 99 T C -0.946 173.815 174.700 0.103 0.000 0.972 99 T CA -0.430 61.765 62.100 0.159 0.000 0.967 99 T CB 1.207 70.179 68.868 0.173 0.000 0.926 99 T HN 0.525 nan 8.240 nan 0.000 0.459 100 T N 3.832 118.444 114.554 0.096 0.000 2.833 100 T HA 0.355 4.705 4.350 0.001 0.000 0.297 100 T C -0.273 174.458 174.700 0.050 0.000 1.015 100 T CA -0.729 61.410 62.100 0.064 0.000 0.963 100 T CB 1.391 70.299 68.868 0.065 0.000 0.955 100 T HN 0.465 nan 8.240 nan 0.000 0.449 101 Q N 2.625 122.437 119.800 0.019 0.000 2.261 101 Q HA 0.722 5.063 4.340 0.001 0.000 0.252 101 Q C -0.860 175.150 176.000 0.016 0.000 0.915 101 Q CA -0.284 55.520 55.803 0.001 0.000 0.915 101 Q CB 0.884 29.586 28.738 -0.060 0.000 1.204 101 Q HN 0.858 nan 8.270 nan 0.000 0.421 102 A N 3.829 126.669 122.820 0.034 0.000 2.602 102 A HA 0.712 5.032 4.320 0.001 0.000 0.290 102 A C -1.533 176.073 177.584 0.037 0.000 1.114 102 A CA -1.026 51.032 52.037 0.034 0.000 0.683 102 A CB 1.519 20.547 19.000 0.048 0.000 1.281 102 A HN 0.829 nan 8.150 nan 0.000 0.416 103 N N 0.829 119.543 118.700 0.022 0.000 2.524 103 N HA 0.581 5.322 4.740 0.001 0.000 0.261 103 N C -1.139 174.363 175.510 -0.014 0.000 0.998 103 N CA -0.564 52.490 53.050 0.006 0.000 0.915 103 N CB 1.468 39.949 38.487 -0.010 0.000 1.187 103 N HN 0.420 nan 8.380 nan 0.000 0.507 104 K N 0.647 121.040 120.400 -0.012 0.000 2.512 104 K HA 0.369 4.689 4.320 0.001 0.000 0.263 104 K C -0.759 175.809 176.600 -0.055 0.000 0.966 104 K CA -0.739 55.539 56.287 -0.014 0.000 0.851 104 K CB 1.099 33.647 32.500 0.080 0.000 1.395 104 K HN 0.489 nan 8.250 nan 0.000 0.440 105 H N 1.469 120.579 119.070 0.066 0.000 2.732 105 H HA 0.218 4.774 4.556 0.001 0.000 0.351 105 H C 0.453 175.807 175.328 0.043 0.000 1.090 105 H CA 0.044 56.125 56.048 0.055 0.000 1.431 105 H CB 0.722 30.509 29.762 0.042 0.000 1.447 105 H HN 0.492 nan 8.280 nan 0.000 0.582 106 I N 0.242 120.892 120.570 0.134 0.000 2.577 106 I HA 0.497 4.667 4.170 0.001 0.000 0.305 106 I C -0.466 175.587 176.117 -0.107 0.000 0.986 106 I CA -0.873 60.433 61.300 0.011 0.000 1.189 106 I CB 1.382 39.448 38.000 0.110 0.000 1.355 106 I HN 0.321 nan 8.210 nan 0.000 0.476 107 I N 6.160 126.533 120.570 -0.329 0.000 2.418 107 I HA 0.462 4.633 4.170 0.001 0.000 0.287 107 I C -0.403 175.480 176.117 -0.389 0.000 1.008 107 I CA -0.902 60.234 61.300 -0.273 0.000 1.104 107 I CB 1.873 39.746 38.000 -0.213 0.000 1.264 107 I HN 0.557 nan 8.210 nan 0.000 0.438 108 V N 2.689 122.482 119.914 -0.202 0.000 2.864 108 V HA 0.929 5.049 4.120 0.001 0.000 0.314 108 V C -0.008 176.045 176.094 -0.068 0.000 1.073 108 V CA -0.741 61.466 62.300 -0.154 0.000 0.956 108 V CB 1.718 33.446 31.823 -0.159 0.000 1.023 108 V HN 0.737 nan 8.190 nan 0.000 0.435 109 A N 2.116 124.911 122.820 -0.042 0.000 2.309 109 A HA 0.752 5.073 4.320 0.001 0.000 0.298 109 A C -0.076 177.421 177.584 -0.147 0.000 1.165 109 A CA -0.307 51.726 52.037 -0.006 0.000 0.821 109 A CB 0.386 19.457 19.000 0.118 0.000 1.102 109 A HN 1.155 nan 8.150 nan 0.000 0.500 110 c N 1.333 119.819 118.600 -0.189 0.000 2.561 110 c HA 0.853 5.423 4.570 0.001 0.000 0.319 110 c C 0.059 173.788 174.090 -0.602 0.000 1.198 110 c CA -0.475 55.510 56.329 -0.573 0.000 1.665 110 c CB 0.954 42.862 42.510 -1.003 0.000 2.258 110 c HN 0.954 nan 8.230 nan 0.000 0.493 111 E N 0.150 120.007 120.200 -0.572 0.000 2.390 111 E HA 0.583 4.934 4.350 0.001 0.000 0.280 111 E C -0.293 176.257 176.600 -0.084 0.000 0.992 111 E CA -0.200 56.081 56.400 -0.198 0.000 0.790 111 E CB 2.353 31.997 29.700 -0.093 0.000 1.248 111 E HN 1.288 nan 8.360 nan 0.000 0.447 112 G N 1.842 110.710 108.800 0.113 0.000 2.631 112 G HA2 -0.190 3.770 3.960 0.001 0.000 0.504 112 G HA3 -0.190 3.770 3.960 0.001 0.000 0.504 112 G C -1.109 173.868 174.900 0.130 0.000 1.306 112 G CA -0.404 44.746 45.100 0.083 0.000 0.897 112 G HN 0.595 nan 8.290 nan 0.000 0.520 113 N N 0.999 119.737 118.700 0.064 0.000 2.540 113 N HA 0.540 5.280 4.740 0.001 0.000 0.275 113 N C -1.842 173.683 175.510 0.025 0.000 1.053 113 N CA -1.135 51.945 53.050 0.050 0.000 0.876 113 N CB 1.368 39.873 38.487 0.029 0.000 1.284 113 N HN 0.681 nan 8.380 nan 0.000 0.518 114 P HA 0.032 nan 4.420 nan 0.000 0.272 114 P C -1.203 176.135 177.300 0.064 0.000 1.230 114 P CA -0.063 63.058 63.100 0.034 0.000 0.788 114 P CB 0.712 32.418 31.700 0.009 0.000 0.949 115 Y N 2.360 122.610 120.300 -0.083 0.000 2.585 115 Y HA 0.341 4.892 4.550 0.001 0.000 0.354 115 Y C 0.144 175.955 175.900 -0.149 0.000 1.024 115 Y CA -0.373 57.662 58.100 -0.109 0.000 1.321 115 Y CB -0.246 38.141 38.460 -0.122 0.000 1.151 115 Y HN 0.235 nan 8.280 nan 0.000 0.525 116 V N 3.923 123.644 119.914 -0.321 0.000 3.102 116 V HA 0.753 4.874 4.120 0.001 0.000 0.312 116 V C -2.942 172.867 176.094 -0.476 0.000 1.135 116 V CA -3.399 58.703 62.300 -0.331 0.000 1.022 116 V CB 1.995 33.700 31.823 -0.198 0.000 1.056 116 V HN 0.444 nan 8.190 nan 0.000 0.436 117 P HA 0.282 nan 4.420 nan 0.000 0.267 117 P C 0.464 177.290 177.300 -0.791 0.000 1.205 117 P CA 0.295 62.876 63.100 -0.864 0.000 0.765 117 P CB 1.014 31.799 31.700 -1.526 0.000 0.828 118 V N -0.371 119.212 119.914 -0.553 0.000 3.485 118 V HA 0.381 4.502 4.120 0.001 0.000 0.280 118 V C -0.043 175.829 176.094 -0.369 0.000 1.495 118 V CA 0.313 62.376 62.300 -0.395 0.000 1.018 118 V CB -0.902 30.652 31.823 -0.448 0.000 0.818 118 V HN 0.459 nan 8.190 nan 0.000 0.436 119 H N -0.690 118.450 119.070 0.117 0.000 2.996 119 H HA 0.581 5.138 4.556 0.001 0.000 0.368 119 H C -1.866 173.629 175.328 0.279 0.000 1.185 119 H CA -0.485 55.719 56.048 0.260 0.000 1.160 119 H CB 2.470 32.296 29.762 0.106 0.000 1.820 119 H HN 0.200 nan 8.280 nan 0.000 0.547 120 F N 1.994 122.055 119.950 0.185 0.000 2.391 120 F HA 0.147 4.674 4.527 0.001 0.000 0.359 120 F C 0.570 176.345 175.800 -0.042 0.000 1.122 120 F CA -0.186 57.772 58.000 -0.071 0.000 1.120 120 F CB 0.842 39.397 39.000 -0.741 0.000 1.142 120 F HN 0.647 nan 8.300 nan 0.000 0.483 121 D N 3.599 123.798 120.400 -0.335 0.000 2.201 121 D HA 0.365 5.005 4.640 0.001 0.000 0.209 121 D C -0.182 176.020 176.300 -0.163 0.000 0.961 121 D CA 1.208 55.102 54.000 -0.177 0.000 0.861 121 D CB 0.457 41.160 40.800 -0.162 0.000 0.997 121 D HN 0.610 nan 8.370 nan 0.000 0.486 122 A N -1.200 121.386 122.820 -0.390 0.000 2.490 122 A HA 0.543 4.864 4.320 0.001 0.000 0.292 122 A C -1.255 176.212 177.584 -0.195 0.000 1.047 122 A CA -0.221 51.735 52.037 -0.135 0.000 0.632 122 A CB 0.494 19.456 19.000 -0.064 0.000 1.323 122 A HN 0.184 nan 8.150 nan 0.000 0.448 123 S N -0.637 115.103 115.700 0.066 0.000 2.566 123 S HA 0.913 5.384 4.470 0.001 0.000 0.298 123 S C -0.124 174.530 174.600 0.088 0.000 1.083 123 S CA 0.043 58.306 58.200 0.104 0.000 0.978 123 S CB 1.253 64.591 63.200 0.231 0.000 1.073 123 S HN 2.279 nan 8.310 nan 0.000 0.491 124 V N 0.000 119.985 119.914 0.118 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.375 62.300 0.125 0.000 1.235 124 V CB 0.000 31.873 31.823 0.083 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556