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 1o0f_1_B 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 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 2.566 122.776 120.200 0.017 0.000 2.558 2 E HA -0.024 4.318 4.350 -0.013 0.000 0.255 2 E C -0.221 176.397 176.600 0.030 0.000 0.968 2 E CA 0.340 56.753 56.400 0.022 0.000 0.939 2 E CB 0.548 30.260 29.700 0.020 0.000 0.921 2 E HN 0.535 nan 8.360 nan 0.000 0.477 3 T N 1.478 116.053 114.554 0.035 0.000 2.813 3 T HA 0.317 4.659 4.350 -0.013 0.000 0.297 3 T C 1.206 175.941 174.700 0.058 0.000 1.036 3 T CA -0.219 61.906 62.100 0.041 0.000 1.044 3 T CB 1.544 70.436 68.868 0.040 0.000 0.993 3 T HN 0.516 nan 8.240 nan 0.000 0.535 4 A N 1.331 124.188 122.820 0.062 0.000 1.933 4 A HA 0.199 4.512 4.320 -0.013 0.000 0.218 4 A C 2.645 180.302 177.584 0.123 0.000 1.175 4 A CA 1.676 53.767 52.037 0.090 0.000 0.628 4 A CB -1.501 17.545 19.000 0.076 0.000 0.814 4 A HN 1.235 nan 8.150 nan 0.000 0.444 5 A N -0.124 122.749 122.820 0.088 0.000 1.902 5 A HA 0.166 4.478 4.320 -0.013 0.000 0.217 5 A C 2.483 180.159 177.584 0.154 0.000 1.181 5 A CA 2.040 54.136 52.037 0.099 0.000 0.623 5 A CB -0.937 18.089 19.000 0.044 0.000 0.818 5 A HN 1.028 nan 8.150 nan 0.000 0.443 6 A N -0.359 122.524 122.820 0.106 0.000 1.930 6 A HA -0.110 4.202 4.320 -0.013 0.000 0.217 6 A C 2.111 179.749 177.584 0.089 0.000 1.175 6 A CA 1.854 53.946 52.037 0.090 0.000 0.627 6 A CB -0.401 18.633 19.000 0.056 0.000 0.815 6 A HN 0.553 nan 8.150 nan 0.000 0.443 7 K N -1.420 119.036 120.400 0.093 0.000 2.097 7 K HA -0.145 4.168 4.320 -0.013 0.000 0.205 7 K C 1.747 178.384 176.600 0.063 0.000 1.050 7 K CA 1.509 57.831 56.287 0.059 0.000 0.938 7 K CB -0.319 32.220 32.500 0.066 0.000 0.718 7 K HN 0.404 nan 8.250 nan 0.000 0.442 8 F N 2.176 122.154 119.950 0.046 0.000 2.102 8 F HA -0.149 4.371 4.527 -0.011 0.000 0.298 8 F C 1.852 177.694 175.800 0.069 0.000 1.105 8 F CA 1.673 59.741 58.000 0.113 0.000 1.239 8 F CB 0.008 39.088 39.000 0.134 0.000 0.991 8 F HN 0.111 nan 8.300 nan 0.000 0.474 9 E N -0.092 120.206 120.200 0.164 0.000 2.077 9 E HA -0.260 4.083 4.350 -0.013 0.000 0.193 9 E C 2.333 178.907 176.600 -0.043 0.000 0.989 9 E CA 1.164 57.605 56.400 0.069 0.000 0.800 9 E CB -0.279 29.499 29.700 0.130 0.000 0.746 9 E HN 0.405 nan 8.360 nan 0.000 0.452 10 R N 0.942 121.412 120.500 -0.049 0.000 2.075 10 R HA -0.151 4.181 4.340 -0.013 0.000 0.232 10 R C 2.099 178.321 176.300 -0.131 0.000 1.126 10 R CA 1.502 57.566 56.100 -0.061 0.000 0.963 10 R CB 0.106 30.378 30.300 -0.047 0.000 0.858 10 R HN 0.178 nan 8.270 nan 0.000 0.435 11 Q N -1.511 118.085 119.800 -0.341 0.000 2.250 11 Q HA -0.043 4.289 4.340 -0.013 0.000 0.200 11 Q C 0.936 176.314 176.000 -1.036 0.000 0.941 11 Q CA 0.752 56.147 55.803 -0.680 0.000 0.872 11 Q CB 0.494 28.652 28.738 -0.967 0.000 0.965 11 Q HN 0.572 nan 8.270 nan 0.000 0.480 12 H N -1.768 116.967 119.070 -0.558 0.000 3.170 12 H HA 0.272 4.821 4.556 -0.013 0.000 0.264 12 H C 0.092 175.217 175.328 -0.338 0.000 1.113 12 H CA 0.027 55.662 56.048 -0.688 0.000 1.194 12 H CB 0.891 29.991 29.762 -1.103 0.000 1.553 12 H HN 0.090 nan 8.280 nan 0.000 0.538 13 M N 1.264 120.820 119.600 -0.074 0.000 2.238 13 M HA 0.214 4.687 4.480 -0.013 0.000 0.350 13 M C -0.581 175.792 176.300 0.122 0.000 1.138 13 M CA -0.290 55.040 55.300 0.050 0.000 1.040 13 M CB 1.653 34.292 32.600 0.066 0.000 1.639 13 M HN 0.019 nan 8.290 nan 0.000 0.451 14 D N 0.829 121.307 120.400 0.130 0.000 2.714 14 D HA 0.261 4.893 4.640 -0.013 0.000 0.264 14 D C -0.290 176.122 176.300 0.187 0.000 1.231 14 D CA -0.003 54.086 54.000 0.149 0.000 0.802 14 D CB 0.724 41.658 40.800 0.223 0.000 1.319 14 D HN 0.400 nan 8.370 nan 0.000 0.528 15 S N -0.057 115.712 115.700 0.116 0.000 2.786 15 S HA -0.010 4.452 4.470 -0.013 0.000 0.223 15 S C 1.674 176.318 174.600 0.073 0.000 0.956 15 S CA 0.401 58.661 58.200 0.100 0.000 0.961 15 S CB -0.083 63.163 63.200 0.077 0.000 0.784 15 S HN 0.595 nan 8.310 nan 0.000 0.519 16 S N 1.488 117.231 115.700 0.071 0.000 2.321 16 S HA 0.034 4.497 4.470 -0.013 0.000 0.188 16 S C 0.946 175.552 174.600 0.010 0.000 1.080 16 S CA 0.198 58.418 58.200 0.032 0.000 1.198 16 S CB -0.955 62.258 63.200 0.021 0.000 0.926 16 S HN 0.293 nan 8.310 nan 0.000 0.426 17 T N 2.647 117.187 114.554 -0.023 0.000 2.898 17 T HA 0.337 4.680 4.350 -0.013 0.000 0.301 17 T C 1.465 176.084 174.700 -0.135 0.000 1.049 17 T CA 0.242 62.285 62.100 -0.095 0.000 1.095 17 T CB 1.254 70.027 68.868 -0.158 0.000 0.976 17 T HN 0.641 nan 8.240 nan 0.000 0.539 18 S N 0.364 115.994 115.700 -0.116 0.000 2.481 18 S HA 0.329 4.791 4.470 -0.013 0.000 0.231 18 S C 0.667 175.167 174.600 -0.167 0.000 0.996 18 S CA 0.064 58.215 58.200 -0.081 0.000 0.942 18 S CB -0.049 63.121 63.200 -0.049 0.000 0.768 18 S HN 1.018 nan 8.310 nan 0.000 0.520 19 A N 0.143 122.751 122.820 -0.353 0.000 2.594 19 A HA 0.744 5.057 4.320 -0.013 0.000 0.296 19 A C -0.309 176.891 177.584 -0.640 0.000 1.056 19 A CA -0.519 51.229 52.037 -0.481 0.000 0.693 19 A CB 0.278 19.149 19.000 -0.215 0.000 1.278 19 A HN 1.111 nan 8.150 nan 0.000 0.408 20 A N 1.592 123.902 122.820 -0.850 0.000 2.591 20 A HA 0.398 4.711 4.320 -0.013 0.000 0.244 20 A C 1.278 178.629 177.584 -0.389 0.000 1.031 20 A CA 0.961 52.438 52.037 -0.933 0.000 0.767 20 A CB -0.428 18.078 19.000 -0.823 0.000 0.942 20 A HN 1.388 nan 8.150 nan 0.000 0.514 21 S N 1.525 117.106 115.700 -0.199 0.000 2.406 21 S HA -0.003 4.459 4.470 -0.013 0.000 0.211 21 S C 1.396 175.981 174.600 -0.024 0.000 1.045 21 S CA 1.258 59.419 58.200 -0.064 0.000 1.058 21 S CB -0.435 62.771 63.200 0.010 0.000 1.044 21 S HN 1.229 nan 8.310 nan 0.000 0.413 22 S N 0.839 116.563 115.700 0.040 0.000 2.767 22 S HA 0.409 4.872 4.470 -0.013 0.000 0.300 22 S C 0.955 175.601 174.600 0.077 0.000 1.123 22 S CA -0.137 58.088 58.200 0.041 0.000 0.992 22 S CB 1.349 64.571 63.200 0.037 0.000 1.138 22 S HN 0.428 nan 8.310 nan 0.000 0.550 23 S N -0.368 115.368 115.700 0.060 0.000 2.595 23 S HA -0.060 4.402 4.470 -0.013 0.000 0.235 23 S C 0.907 175.565 174.600 0.097 0.000 0.974 23 S CA 0.994 59.239 58.200 0.076 0.000 0.942 23 S CB -0.882 62.350 63.200 0.053 0.000 0.766 23 S HN 0.772 nan 8.310 nan 0.000 0.536 24 N N -0.028 118.726 118.700 0.089 0.000 2.230 24 N HA 0.137 4.869 4.740 -0.013 0.000 0.202 24 N C 0.813 176.362 175.510 0.065 0.000 1.119 24 N CA -0.398 52.694 53.050 0.070 0.000 0.851 24 N CB -0.366 38.143 38.487 0.038 0.000 0.990 24 N HN 0.476 nan 8.380 nan 0.000 0.497 25 Y N 0.266 120.559 120.300 -0.012 0.000 2.070 25 Y HA -0.317 4.225 4.550 -0.013 0.000 0.280 25 Y C 2.086 177.950 175.900 -0.060 0.000 1.148 25 Y CA 1.855 59.926 58.100 -0.048 0.000 1.125 25 Y CB -0.676 37.757 38.460 -0.045 0.000 0.975 25 Y HN 0.177 nan 8.280 nan 0.000 0.492 26 c N 1.148 119.747 118.600 -0.002 0.000 2.413 26 c HA -0.204 4.358 4.570 -0.013 0.000 0.277 26 c C 2.546 176.547 174.090 -0.148 0.000 1.265 26 c CA 1.298 57.565 56.329 -0.103 0.000 1.752 26 c CB -1.430 41.138 42.510 0.097 0.000 1.998 26 c HN 0.653 nan 8.230 nan 0.000 0.489 27 N N 0.500 119.205 118.700 0.008 0.000 2.084 27 N HA -0.159 4.573 4.740 -0.013 0.000 0.190 27 N C 1.893 177.371 175.510 -0.052 0.000 1.030 27 N CA 1.123 54.217 53.050 0.073 0.000 0.849 27 N CB -0.676 37.862 38.487 0.086 0.000 1.012 27 N HN 0.574 nan 8.380 nan 0.000 0.423 28 Q N 0.319 120.035 119.800 -0.140 0.000 2.079 28 Q HA -0.018 4.314 4.340 -0.013 0.000 0.200 28 Q C 1.809 177.643 176.000 -0.277 0.000 0.974 28 Q CA 0.957 56.652 55.803 -0.180 0.000 0.840 28 Q CB 0.005 28.631 28.738 -0.186 0.000 0.898 28 Q HN 0.271 nan 8.270 nan 0.000 0.430 29 M N -0.323 118.985 119.600 -0.487 0.000 2.099 29 M HA -0.101 4.371 4.480 -0.013 0.000 0.262 29 M C 2.116 178.222 176.300 -0.324 0.000 1.067 29 M CA 1.046 55.973 55.300 -0.621 0.000 1.124 29 M CB -0.834 31.003 32.600 -1.273 0.000 1.353 29 M HN 0.208 nan 8.290 nan 0.000 0.410 30 M N -0.139 119.320 119.600 -0.236 0.000 2.213 30 M HA -0.181 4.292 4.480 -0.013 0.000 0.263 30 M C 2.030 178.293 176.300 -0.061 0.000 1.062 30 M CA 1.452 56.662 55.300 -0.149 0.000 1.105 30 M CB -1.198 31.116 32.600 -0.476 0.000 1.385 30 M HN 0.280 nan 8.290 nan 0.000 0.417 31 K N 0.278 120.645 120.400 -0.056 0.000 2.044 31 K HA -0.085 4.228 4.320 -0.013 0.000 0.204 31 K C 2.080 178.658 176.600 -0.038 0.000 1.049 31 K CA 1.570 57.849 56.287 -0.013 0.000 0.945 31 K CB 0.045 32.542 32.500 -0.005 0.000 0.724 31 K HN 0.328 nan 8.250 nan 0.000 0.440 32 S N 0.437 116.087 115.700 -0.083 0.000 2.440 32 S HA -0.064 4.399 4.470 -0.013 0.000 0.238 32 S C 1.468 176.030 174.600 -0.063 0.000 1.010 32 S CA 0.620 58.771 58.200 -0.082 0.000 0.972 32 S CB -0.131 62.993 63.200 -0.127 0.000 0.774 32 S HN 0.217 nan 8.310 nan 0.000 0.501 33 R N 1.289 121.758 120.500 -0.052 0.000 2.427 33 R HA 0.295 4.627 4.340 -0.013 0.000 0.262 33 R C -0.112 176.174 176.300 -0.023 0.000 0.943 33 R CA -0.044 56.041 56.100 -0.024 0.000 1.081 33 R CB -1.035 29.284 30.300 0.032 0.000 1.166 33 R HN 0.392 nan 8.270 nan 0.000 0.534 34 N N 0.507 119.198 118.700 -0.016 0.000 2.747 34 N HA -0.173 4.560 4.740 -0.013 0.000 0.249 34 N C 0.180 175.686 175.510 -0.007 0.000 1.107 34 N CA 0.593 53.639 53.050 -0.006 0.000 0.707 34 N CB -1.508 36.973 38.487 -0.010 0.000 1.054 34 N HN 0.299 nan 8.380 nan 0.000 0.555 35 L N -0.275 120.945 121.223 -0.006 0.000 2.628 35 L HA 0.125 4.457 4.340 -0.013 0.000 0.229 35 L C 1.470 178.374 176.870 0.056 0.000 1.137 35 L CA 1.058 55.892 54.840 -0.009 0.000 0.909 35 L CB 0.013 42.037 42.059 -0.059 0.000 1.137 35 L HN 0.275 nan 8.230 nan 0.000 0.470 36 T N -4.897 109.709 114.554 0.087 0.000 3.200 36 T HA 0.140 4.482 4.350 -0.013 0.000 0.284 36 T C 0.453 175.254 174.700 0.170 0.000 1.009 36 T CA -0.427 61.775 62.100 0.170 0.000 0.907 36 T CB 0.375 69.369 68.868 0.211 0.000 1.120 36 T HN -0.158 nan 8.240 nan 0.000 0.534 37 K N 2.906 123.348 120.400 0.070 0.000 2.172 37 K HA 0.190 4.503 4.320 -0.013 0.000 0.276 37 K C 0.753 177.291 176.600 -0.104 0.000 1.013 37 K CA 0.630 56.942 56.287 0.042 0.000 0.913 37 K CB 0.842 33.356 32.500 0.024 0.000 1.055 37 K HN 0.428 nan 8.250 nan 0.000 0.461 38 D N 2.196 122.463 120.400 -0.223 0.000 2.382 38 D HA -0.317 4.315 4.640 -0.013 0.000 0.163 38 D C -0.665 175.177 176.300 -0.763 0.000 1.469 38 D CA 1.855 55.608 54.000 -0.413 0.000 1.338 38 D CB -0.537 40.148 40.800 -0.191 0.000 1.241 38 D HN 0.794 nan 8.370 nan 0.000 0.441 39 R N -0.577 119.555 120.500 -0.612 0.000 3.513 39 R HA 0.540 4.872 4.340 -0.013 0.000 0.243 39 R C -1.026 175.207 176.300 -0.111 0.000 1.033 39 R CA -0.158 55.673 56.100 -0.449 0.000 1.083 39 R CB 0.049 30.196 30.300 -0.254 0.000 1.246 39 R HN 0.098 nan 8.270 nan 0.000 0.526 40 c N 2.895 121.523 118.600 0.046 0.000 2.651 40 c HA 0.250 4.813 4.570 -0.013 0.000 0.410 40 c C 0.575 174.747 174.090 0.137 0.000 1.372 40 c CA -0.322 56.104 56.329 0.162 0.000 1.707 40 c CB -0.381 42.212 42.510 0.138 0.000 2.501 40 c HN 0.804 nan 8.230 nan 0.000 0.598 41 K N 4.531 125.029 120.400 0.164 0.000 2.416 41 K HA 0.095 4.407 4.320 -0.013 0.000 0.283 41 K C -1.579 175.132 176.600 0.186 0.000 1.037 41 K CA -0.858 55.491 56.287 0.104 0.000 0.995 41 K CB 0.715 33.230 32.500 0.025 0.000 0.938 41 K HN 0.339 nan 8.250 nan 0.000 0.475 42 P HA -0.175 nan 4.420 nan 0.000 0.211 42 P C -0.470 176.920 177.300 0.150 0.000 1.179 42 P CA 0.779 63.953 63.100 0.125 0.000 0.910 42 P CB 0.239 31.979 31.700 0.066 0.000 0.785 43 V N -0.924 119.035 119.914 0.075 0.000 2.656 43 V HA 0.553 4.665 4.120 -0.013 0.000 0.307 43 V C -0.512 175.550 176.094 -0.053 0.000 1.051 43 V CA -0.521 61.800 62.300 0.034 0.000 0.893 43 V CB 1.602 33.443 31.823 0.030 0.000 0.999 43 V HN 0.027 nan 8.190 nan 0.000 0.426 44 N N 1.128 119.746 118.700 -0.136 0.000 2.452 44 N HA 0.494 5.226 4.740 -0.013 0.000 0.277 44 N C -1.197 174.059 175.510 -0.423 0.000 1.078 44 N CA -0.268 52.598 53.050 -0.307 0.000 0.947 44 N CB 2.288 40.508 38.487 -0.445 0.000 1.655 44 N HN 0.636 nan 8.380 nan 0.000 0.490 45 T N 2.633 116.850 114.554 -0.561 0.000 2.824 45 T HA 0.547 4.889 4.350 -0.013 0.000 0.280 45 T C -1.012 173.240 174.700 -0.747 0.000 0.995 45 T CA -0.102 61.622 62.100 -0.627 0.000 1.009 45 T CB 0.253 68.585 68.868 -0.894 0.000 0.955 45 T HN 0.243 nan 8.240 nan 0.000 0.452 46 F N 1.533 121.305 119.950 -0.296 0.000 2.480 46 F HA 0.586 5.105 4.527 -0.014 0.000 0.329 46 F C -0.037 175.486 175.800 -0.462 0.000 1.091 46 F CA -1.029 56.793 58.000 -0.296 0.000 0.972 46 F CB 1.563 40.496 39.000 -0.113 0.000 1.150 46 F HN 0.170 nan 8.300 nan 0.000 0.467 47 V N 3.250 123.055 119.914 -0.182 0.000 2.398 47 V HA 0.248 4.360 4.120 -0.013 0.000 0.286 47 V C -0.246 175.722 176.094 -0.210 0.000 1.026 47 V CA -0.823 61.359 62.300 -0.196 0.000 0.868 47 V CB 1.069 32.908 31.823 0.027 0.000 0.982 47 V HN 0.623 nan 8.190 nan 0.000 0.443 48 H N 3.817 122.927 119.070 0.067 0.000 2.483 48 H HA 0.514 5.062 4.556 -0.013 0.000 0.224 48 H C -0.177 175.172 175.328 0.034 0.000 1.690 48 H CA -0.241 55.828 56.048 0.035 0.000 1.217 48 H CB 0.200 29.951 29.762 -0.018 0.000 1.619 48 H HN 0.609 nan 8.280 nan 0.000 0.528 49 E N 0.589 120.864 120.200 0.125 0.000 2.433 49 E HA 0.227 4.569 4.350 -0.013 0.000 0.273 49 E C 0.006 176.660 176.600 0.089 0.000 0.950 49 E CA -0.774 55.683 56.400 0.095 0.000 0.796 49 E CB 1.947 31.695 29.700 0.080 0.000 1.330 49 E HN 0.343 nan 8.360 nan 0.000 0.455 50 S N 0.145 115.888 115.700 0.071 0.000 2.573 50 S HA 0.012 4.474 4.470 -0.013 0.000 0.277 50 S C 1.206 175.850 174.600 0.073 0.000 1.346 50 S CA -0.477 57.762 58.200 0.065 0.000 1.034 50 S CB 0.539 63.769 63.200 0.049 0.000 0.879 50 S HN 0.526 nan 8.310 nan 0.000 0.528 51 L N 2.384 123.651 121.223 0.073 0.000 2.083 51 L HA 0.030 4.363 4.340 -0.013 0.000 0.209 51 L C 2.583 179.489 176.870 0.061 0.000 1.083 51 L CA 2.342 57.232 54.840 0.084 0.000 0.752 51 L CB -1.611 40.495 42.059 0.078 0.000 0.899 51 L HN 0.958 nan 8.230 nan 0.000 0.433 52 A N -0.857 121.990 122.820 0.045 0.000 1.908 52 A HA -0.236 4.077 4.320 -0.013 0.000 0.218 52 A C 2.007 179.606 177.584 0.024 0.000 1.181 52 A CA 1.974 54.029 52.037 0.029 0.000 0.627 52 A CB -0.839 18.177 19.000 0.027 0.000 0.818 52 A HN 0.511 nan 8.150 nan 0.000 0.445 53 D N -0.590 119.831 120.400 0.036 0.000 2.144 53 D HA -0.069 4.564 4.640 -0.013 0.000 0.200 53 D C 2.016 178.333 176.300 0.029 0.000 0.978 53 D CA 1.251 55.271 54.000 0.033 0.000 0.833 53 D CB -0.217 40.610 40.800 0.045 0.000 0.961 53 D HN 0.225 nan 8.370 nan 0.000 0.470 54 V N 0.546 120.490 119.914 0.050 0.000 2.379 54 V HA -0.192 3.920 4.120 -0.013 0.000 0.245 54 V C 2.362 178.450 176.094 -0.011 0.000 1.044 54 V CA 1.354 63.691 62.300 0.060 0.000 1.036 54 V CB -0.461 31.456 31.823 0.157 0.000 0.664 54 V HN 0.177 nan 8.190 nan 0.000 0.453 55 Q N -0.003 119.786 119.800 -0.017 0.000 2.170 55 Q HA -0.156 4.176 4.340 -0.013 0.000 0.203 55 Q C 2.354 178.289 176.000 -0.108 0.000 0.976 55 Q CA 1.602 57.357 55.803 -0.080 0.000 0.858 55 Q CB -0.392 28.321 28.738 -0.042 0.000 0.907 55 Q HN 0.672 nan 8.270 nan 0.000 0.433 56 A N 0.316 123.096 122.820 -0.068 0.000 2.070 56 A HA -0.114 4.198 4.320 -0.013 0.000 0.220 56 A C 2.202 179.704 177.584 -0.138 0.000 1.159 56 A CA 0.934 52.924 52.037 -0.077 0.000 0.656 56 A CB -0.440 18.542 19.000 -0.030 0.000 0.800 56 A HN 0.217 nan 8.150 nan 0.000 0.453 57 V N -0.953 118.872 119.914 -0.148 0.000 2.594 57 V HA -0.304 3.808 4.120 -0.013 0.000 0.253 57 V C 2.301 178.208 176.094 -0.311 0.000 1.069 57 V CA 1.783 63.969 62.300 -0.191 0.000 1.082 57 V CB -1.136 30.613 31.823 -0.122 0.000 0.680 57 V HN 0.719 nan 8.190 nan 0.000 0.469 58 c N 0.755 119.110 118.600 -0.409 0.000 2.466 58 c HA -0.028 4.535 4.570 -0.013 0.000 0.283 58 c C 2.347 175.951 174.090 -0.810 0.000 1.472 58 c CA 1.077 56.941 56.329 -0.776 0.000 1.765 58 c CB -1.545 40.607 42.510 -0.596 0.000 1.724 58 c HN 0.729 nan 8.230 nan 0.000 0.560 59 S N -1.588 113.869 115.700 -0.405 0.000 2.664 59 S HA 0.260 4.722 4.470 -0.013 0.000 0.245 59 S C 0.264 174.775 174.600 -0.147 0.000 1.019 59 S CA -0.421 57.650 58.200 -0.214 0.000 0.996 59 S CB 0.027 63.172 63.200 -0.092 0.000 0.878 59 S HN 0.693 nan 8.310 nan 0.000 0.493 60 Q N 1.416 121.064 119.800 -0.254 0.000 3.078 60 Q HA 0.403 4.736 4.340 -0.013 0.000 0.209 60 Q C -0.392 175.481 176.000 -0.213 0.000 1.169 60 Q CA -0.793 54.678 55.803 -0.553 0.000 0.335 60 Q CB 0.277 28.399 28.738 -1.027 0.000 5.772 60 Q HN 0.269 nan 8.270 nan 0.000 0.311 61 K N 2.397 122.612 120.400 -0.307 0.000 2.315 61 K HA 0.063 4.375 4.320 -0.013 0.000 0.291 61 K C -0.621 176.004 176.600 0.042 0.000 1.074 61 K CA 0.067 56.390 56.287 0.060 0.000 0.936 61 K CB -0.017 32.555 32.500 0.120 0.000 1.049 61 K HN 0.348 nan 8.250 nan 0.000 0.471 62 N N 3.779 122.485 118.700 0.010 0.000 2.452 62 N HA 0.056 4.788 4.740 -0.013 0.000 0.266 62 N C -0.668 174.712 175.510 -0.216 0.000 1.209 62 N CA -0.402 52.461 53.050 -0.311 0.000 0.929 62 N CB 0.613 38.975 38.487 -0.208 0.000 1.063 62 N HN 0.307 nan 8.380 nan 0.000 0.472 63 V N 0.714 120.464 119.914 -0.273 0.000 3.040 63 V HA 0.793 4.905 4.120 -0.013 0.000 0.312 63 V C 0.113 176.106 176.094 -0.169 0.000 1.115 63 V CA -1.231 60.971 62.300 -0.164 0.000 0.998 63 V CB 0.996 32.749 31.823 -0.118 0.000 1.042 63 V HN 0.688 nan 8.190 nan 0.000 0.433 64 A N 0.985 123.737 122.820 -0.113 0.000 2.466 64 A HA 0.487 4.799 4.320 -0.013 0.000 0.238 64 A C 0.402 177.931 177.584 -0.091 0.000 1.074 64 A CA 0.161 52.140 52.037 -0.095 0.000 0.774 64 A CB -0.235 18.726 19.000 -0.065 0.000 1.015 64 A HN 1.194 nan 8.150 nan 0.000 0.498 65 c N 0.905 119.456 118.600 -0.081 0.000 2.351 65 c HA 0.347 4.910 4.570 -0.013 0.000 0.359 65 c C 1.921 175.983 174.090 -0.046 0.000 1.193 65 c CA -0.605 55.685 56.329 -0.065 0.000 2.270 65 c CB 1.082 43.551 42.510 -0.069 0.000 2.369 65 c HN 1.023 nan 8.230 nan 0.000 0.553 66 K N 1.337 121.719 120.400 -0.030 0.000 2.280 66 K HA -0.122 4.191 4.320 -0.013 0.000 0.202 66 K C 1.024 177.607 176.600 -0.029 0.000 1.047 66 K CA 1.408 57.683 56.287 -0.020 0.000 0.942 66 K CB -0.071 32.431 32.500 0.003 0.000 0.739 66 K HN 0.727 nan 8.250 nan 0.000 0.457 67 N N -0.783 117.890 118.700 -0.046 0.000 2.268 67 N HA 0.047 4.780 4.740 -0.013 0.000 0.204 67 N C 0.864 176.349 175.510 -0.042 0.000 1.124 67 N CA 0.643 53.665 53.050 -0.047 0.000 0.838 67 N CB 0.755 39.202 38.487 -0.067 0.000 0.994 67 N HN 0.162 nan 8.380 nan 0.000 0.489 68 G N -0.526 108.249 108.800 -0.041 0.000 2.234 68 G HA2 -0.345 3.608 3.960 -0.013 0.000 0.260 68 G HA3 -0.345 3.608 3.960 -0.013 0.000 0.260 68 G C -0.062 174.813 174.900 -0.043 0.000 0.987 68 G CA 0.300 45.377 45.100 -0.039 0.000 0.625 68 G HN 0.512 nan 8.290 nan 0.000 0.532 69 Q N 0.315 120.087 119.800 -0.048 0.000 2.454 69 Q HA 0.465 4.798 4.340 -0.013 0.000 0.247 69 Q C 1.358 177.323 176.000 -0.059 0.000 1.028 69 Q CA 0.835 56.611 55.803 -0.045 0.000 0.910 69 Q CB 0.484 29.197 28.738 -0.043 0.000 1.276 69 Q HN 0.459 nan 8.270 nan 0.000 0.489 70 T N -1.943 112.579 114.554 -0.053 0.000 3.258 70 T HA 0.112 4.454 4.350 -0.013 0.000 0.263 70 T C 0.164 174.799 174.700 -0.107 0.000 0.983 70 T CA -0.541 61.508 62.100 -0.085 0.000 0.907 70 T CB -0.256 68.574 68.868 -0.063 0.000 1.096 70 T HN 0.610 nan 8.240 nan 0.000 0.556 71 N N 0.192 118.848 118.700 -0.073 0.000 2.389 71 N HA 0.161 4.893 4.740 -0.013 0.000 0.260 71 N C -0.576 174.885 175.510 -0.082 0.000 1.191 71 N CA -0.445 52.610 53.050 0.009 0.000 0.885 71 N CB -0.521 38.050 38.487 0.139 0.000 1.162 71 N HN 0.282 nan 8.380 nan 0.000 0.512 72 c N 0.835 119.252 118.600 -0.306 0.000 2.358 72 c HA 0.606 5.169 4.570 -0.013 0.000 0.342 72 c C -0.762 173.002 174.090 -0.543 0.000 1.234 72 c CA -0.389 55.792 56.329 -0.246 0.000 1.969 72 c CB -0.478 41.939 42.510 -0.155 0.000 2.346 72 c HN 0.393 nan 8.230 nan 0.000 0.525 73 Y N 0.885 121.118 120.300 -0.111 0.000 2.492 73 Y HA 0.480 5.022 4.550 -0.013 0.000 0.346 73 Y C -0.041 175.772 175.900 -0.146 0.000 0.997 73 Y CA -0.527 57.498 58.100 -0.124 0.000 1.025 73 Y CB 1.129 39.504 38.460 -0.140 0.000 1.263 73 Y HN 0.592 nan 8.280 nan 0.000 0.454 74 Q N 2.130 121.925 119.800 -0.008 0.000 2.282 74 Q HA 0.484 4.816 4.340 -0.013 0.000 0.260 74 Q C -0.594 175.372 176.000 -0.057 0.000 0.964 74 Q CA -0.817 54.962 55.803 -0.040 0.000 0.880 74 Q CB 1.452 30.160 28.738 -0.050 0.000 1.286 74 Q HN 0.841 nan 8.270 nan 0.000 0.445 75 S N 3.110 118.809 115.700 -0.002 0.000 2.549 75 S HA 0.058 4.520 4.470 -0.013 0.000 0.283 75 S C 0.472 175.176 174.600 0.174 0.000 1.320 75 S CA -0.370 57.838 58.200 0.014 0.000 1.058 75 S CB 0.311 63.555 63.200 0.073 0.000 0.882 75 S HN 0.634 nan 8.310 nan 0.000 0.498 76 Y N 2.252 122.635 120.300 0.139 0.000 2.242 76 Y HA 0.054 4.596 4.550 -0.013 0.000 0.291 76 Y C 1.641 177.696 175.900 0.258 0.000 1.137 76 Y CA 0.264 58.447 58.100 0.139 0.000 1.181 76 Y CB -0.760 37.750 38.460 0.084 0.000 0.989 76 Y HN 0.581 nan 8.280 nan 0.000 0.527 77 S N -0.453 115.455 115.700 0.346 0.000 2.651 77 S HA 0.369 4.832 4.470 -0.013 0.000 0.291 77 S C 0.248 174.812 174.600 -0.060 0.000 1.141 77 S CA -0.712 57.590 58.200 0.170 0.000 1.027 77 S CB 1.305 64.568 63.200 0.104 0.000 1.043 77 S HN 0.301 nan 8.310 nan 0.000 0.530 78 T N 0.071 114.442 114.554 -0.305 0.000 2.899 78 T HA 0.616 4.958 4.350 -0.013 0.000 0.295 78 T C -0.215 174.403 174.700 -0.136 0.000 1.033 78 T CA -0.492 61.353 62.100 -0.425 0.000 1.084 78 T CB 0.056 68.708 68.868 -0.359 0.000 0.979 78 T HN 0.479 nan 8.240 nan 0.000 0.532 79 M N 1.606 121.159 119.600 -0.078 0.000 2.591 79 M HA 0.393 4.865 4.480 -0.013 0.000 0.306 79 M C 0.099 176.409 176.300 0.016 0.000 1.190 79 M CA -0.933 54.366 55.300 -0.003 0.000 0.889 79 M CB 2.620 35.241 32.600 0.035 0.000 1.728 79 M HN 0.742 nan 8.290 nan 0.000 0.458 80 S N 3.099 118.827 115.700 0.046 0.000 2.481 80 S HA 0.590 5.052 4.470 -0.013 0.000 0.276 80 S C -0.613 174.037 174.600 0.083 0.000 1.247 80 S CA -0.581 57.669 58.200 0.083 0.000 1.053 80 S CB -0.309 62.960 63.200 0.116 0.000 0.925 80 S HN 0.556 nan 8.310 nan 0.000 0.491 81 I N 1.647 122.255 120.570 0.063 0.000 3.264 81 I HA 0.762 4.925 4.170 -0.013 0.000 0.315 81 I C -0.993 175.135 176.117 0.020 0.000 1.154 81 I CA -0.885 60.378 61.300 -0.061 0.000 0.962 81 I CB 2.380 40.365 38.000 -0.025 0.000 1.265 81 I HN 0.358 nan 8.210 nan 0.000 0.463 82 T N 1.117 115.659 114.554 -0.021 0.000 2.991 82 T HA 0.346 4.688 4.350 -0.013 0.000 0.303 82 T C -1.441 173.316 174.700 0.095 0.000 1.015 82 T CA -0.495 61.670 62.100 0.109 0.000 1.007 82 T CB 1.332 70.347 68.868 0.244 0.000 1.034 82 T HN 0.520 nan 8.240 nan 0.000 0.446 83 D N 1.989 122.432 120.400 0.072 0.000 2.232 83 D HA 0.392 5.024 4.640 -0.013 0.000 0.242 83 D C -0.401 175.951 176.300 0.088 0.000 1.093 83 D CA -0.174 53.846 54.000 0.033 0.000 0.845 83 D CB 1.334 42.149 40.800 0.026 0.000 1.124 83 D HN 0.475 nan 8.370 nan 0.000 0.467 84 c N 3.195 121.829 118.600 0.056 0.000 2.329 84 c HA 0.554 5.117 4.570 -0.013 0.000 0.329 84 c C 0.383 174.552 174.090 0.131 0.000 1.275 84 c CA -0.798 55.584 56.329 0.089 0.000 1.726 84 c CB 0.517 43.013 42.510 -0.024 0.000 2.291 84 c HN 0.386 nan 8.230 nan 0.000 0.514 85 R N 1.857 122.513 120.500 0.259 0.000 2.604 85 R HA 0.305 4.637 4.340 -0.013 0.000 0.281 85 R C -0.821 175.660 176.300 0.302 0.000 1.020 85 R CA -0.579 55.680 56.100 0.264 0.000 0.899 85 R CB 1.890 32.270 30.300 0.133 0.000 1.205 85 R HN 0.775 nan 8.270 nan 0.000 0.450 86 E N 1.938 122.230 120.200 0.153 0.000 2.502 86 E HA -0.042 4.300 4.350 -0.013 0.000 0.261 86 E C 0.134 176.674 176.600 -0.099 0.000 0.974 86 E CA 0.575 56.847 56.400 -0.213 0.000 0.936 86 E CB 0.545 30.108 29.700 -0.229 0.000 0.926 86 E HN 0.466 nan 8.360 nan 0.000 0.459 87 T N 0.219 114.691 114.554 -0.136 0.000 2.946 87 T HA 0.032 4.375 4.350 -0.013 0.000 0.312 87 T C 0.977 175.648 174.700 -0.048 0.000 1.066 87 T CA -0.413 61.653 62.100 -0.056 0.000 1.138 87 T CB 0.752 69.586 68.868 -0.057 0.000 1.014 87 T HN 0.547 nan 8.240 nan 0.000 0.544 88 G N 1.267 110.055 108.800 -0.019 0.000 2.729 88 G HA2 0.349 4.301 3.960 -0.013 0.000 0.275 88 G HA3 0.349 4.301 3.960 -0.013 0.000 0.275 88 G C 0.764 175.652 174.900 -0.021 0.000 0.677 88 G CA -0.099 44.992 45.100 -0.014 0.000 2.102 88 G HN 1.652 nan 8.290 nan 0.000 0.567 89 S N -1.733 113.947 115.700 -0.033 0.000 2.650 89 S HA 0.005 4.467 4.470 -0.013 0.000 0.140 89 S C 0.637 175.209 174.600 -0.046 0.000 0.731 89 S CA 0.411 58.592 58.200 -0.032 0.000 1.689 89 S CB -0.910 62.273 63.200 -0.028 0.000 1.068 89 S HN 0.898 nan 8.310 nan 0.000 0.553 90 S N 2.057 117.712 115.700 -0.074 0.000 2.643 90 S HA 0.286 4.748 4.470 -0.013 0.000 0.310 90 S C -0.281 174.283 174.600 -0.060 0.000 1.253 90 S CA 0.780 58.916 58.200 -0.105 0.000 1.047 90 S CB 0.206 63.288 63.200 -0.196 0.000 0.767 90 S HN 0.675 nan 8.310 nan 0.000 0.498 91 K N 3.715 124.089 120.400 -0.044 0.000 2.587 91 K HA 0.132 4.444 4.320 -0.013 0.000 0.256 91 K C -1.390 175.230 176.600 0.033 0.000 0.974 91 K CA -0.725 55.566 56.287 0.006 0.000 0.855 91 K CB 0.626 33.126 32.500 -0.000 0.000 1.292 91 K HN 0.671 nan 8.250 nan 0.000 0.444 92 Y N 5.949 126.227 120.300 -0.036 0.000 2.890 92 Y HA -0.048 4.499 4.550 -0.004 0.000 0.341 92 Y C -1.356 174.533 175.900 -0.018 0.000 1.269 92 Y CA -0.353 57.733 58.100 -0.022 0.000 1.517 92 Y CB 0.732 39.186 38.460 -0.009 0.000 1.314 92 Y HN 0.582 nan 8.280 nan 0.000 0.622 93 P HA -0.091 nan 4.420 nan 0.000 0.217 93 P C -0.447 176.604 177.300 -0.415 0.000 1.154 93 P CA 0.980 63.342 63.100 -1.229 0.000 0.841 93 P CB 0.064 31.169 31.700 -0.991 0.000 0.788 94 N N 0.522 119.077 118.700 -0.243 0.000 2.383 94 N HA 0.015 4.748 4.740 -0.013 0.000 0.295 94 N C -0.174 175.286 175.510 -0.084 0.000 1.281 94 N CA 0.283 53.258 53.050 -0.125 0.000 1.048 94 N CB -1.019 37.408 38.487 -0.099 0.000 1.455 94 N HN 0.217 nan 8.380 nan 0.000 0.488 95 c N 1.565 120.139 118.600 -0.043 0.000 2.536 95 c HA 0.744 5.306 4.570 -0.013 0.000 0.396 95 c C 0.949 174.960 174.090 -0.131 0.000 1.279 95 c CA -0.819 55.464 56.329 -0.076 0.000 2.148 95 c CB -0.566 41.988 42.510 0.073 0.000 2.584 95 c HN 0.682 nan 8.230 nan 0.000 0.579 96 A N 2.589 125.207 122.820 -0.336 0.000 2.449 96 A HA 0.863 5.175 4.320 -0.013 0.000 0.302 96 A C -1.622 175.679 177.584 -0.472 0.000 1.048 96 A CA -0.377 51.520 52.037 -0.233 0.000 0.708 96 A CB 0.882 19.805 19.000 -0.127 0.000 1.274 96 A HN 0.787 nan 8.150 nan 0.000 0.410 97 Y N 0.714 121.031 120.300 0.028 0.000 2.553 97 Y HA 0.534 5.077 4.550 -0.011 0.000 0.347 97 Y C 0.025 175.953 175.900 0.047 0.000 1.019 97 Y CA -0.941 57.183 58.100 0.040 0.000 1.032 97 Y CB 2.082 40.572 38.460 0.051 0.000 1.284 97 Y HN 0.448 nan 8.280 nan 0.000 0.466 98 K N 1.841 122.377 120.400 0.226 0.000 2.213 98 K HA 0.446 4.759 4.320 -0.013 0.000 0.270 98 K C -0.870 175.833 176.600 0.170 0.000 1.002 98 K CA -0.406 55.971 56.287 0.150 0.000 0.868 98 K CB 1.519 34.081 32.500 0.103 0.000 1.093 98 K HN 0.639 nan 8.250 nan 0.000 0.454 99 T N 2.119 116.763 114.554 0.151 0.000 2.767 99 T HA 0.336 4.679 4.350 -0.013 0.000 0.288 99 T C -0.234 174.530 174.700 0.106 0.000 0.963 99 T CA -0.255 61.941 62.100 0.159 0.000 1.019 99 T CB 0.792 69.772 68.868 0.186 0.000 0.923 99 T HN 0.316 nan 8.240 nan 0.000 0.468 100 T N 4.412 119.025 114.554 0.098 0.000 2.906 100 T HA 0.297 4.639 4.350 -0.013 0.000 0.302 100 T C -0.189 174.542 174.700 0.051 0.000 1.002 100 T CA -0.742 61.396 62.100 0.063 0.000 0.988 100 T CB 1.128 70.031 68.868 0.059 0.000 0.972 100 T HN 0.497 nan 8.240 nan 0.000 0.447 101 Q N 1.602 121.418 119.800 0.026 0.000 2.299 101 Q HA 0.733 5.066 4.340 -0.013 0.000 0.246 101 Q C -0.284 175.730 176.000 0.023 0.000 0.935 101 Q CA -0.588 55.223 55.803 0.014 0.000 0.887 101 Q CB 1.403 30.128 28.738 -0.022 0.000 1.223 101 Q HN 0.805 nan 8.270 nan 0.000 0.439 102 A N 2.375 125.213 122.820 0.031 0.000 2.599 102 A HA 0.552 4.864 4.320 -0.013 0.000 0.290 102 A C -1.534 176.065 177.584 0.026 0.000 1.101 102 A CA -0.731 51.322 52.037 0.028 0.000 0.674 102 A CB 1.786 20.807 19.000 0.035 0.000 1.277 102 A HN 0.665 nan 8.150 nan 0.000 0.419 103 N N 0.740 119.448 118.700 0.013 0.000 2.576 103 N HA 0.442 5.174 4.740 -0.013 0.000 0.269 103 N C -1.251 174.240 175.510 -0.031 0.000 1.058 103 N CA -0.032 53.014 53.050 -0.006 0.000 0.860 103 N CB 0.821 39.300 38.487 -0.014 0.000 1.249 103 N HN 0.676 nan 8.380 nan 0.000 0.525 104 K N 0.919 121.298 120.400 -0.035 0.000 2.466 104 K HA 0.408 4.720 4.320 -0.013 0.000 0.277 104 K C -0.765 175.779 176.600 -0.093 0.000 1.039 104 K CA -0.824 55.428 56.287 -0.058 0.000 0.904 104 K CB 1.637 34.164 32.500 0.044 0.000 1.506 104 K HN 0.348 nan 8.250 nan 0.000 0.441 105 H N 1.317 120.411 119.070 0.040 0.000 2.610 105 H HA 0.253 4.801 4.556 -0.013 0.000 0.336 105 H C -0.023 175.305 175.328 -0.000 0.000 1.087 105 H CA -0.088 55.976 56.048 0.026 0.000 1.405 105 H CB 0.663 30.438 29.762 0.022 0.000 1.460 105 H HN 0.470 nan 8.280 nan 0.000 0.538 106 I N 0.286 120.907 120.570 0.084 0.000 2.607 106 I HA 0.513 4.675 4.170 -0.013 0.000 0.305 106 I C -0.475 175.551 176.117 -0.152 0.000 0.995 106 I CA -0.936 60.327 61.300 -0.063 0.000 1.148 106 I CB 1.667 39.666 38.000 -0.002 0.000 1.323 106 I HN 0.325 nan 8.210 nan 0.000 0.461 107 I N 5.905 126.267 120.570 -0.345 0.000 2.418 107 I HA 0.485 4.647 4.170 -0.013 0.000 0.287 107 I C -0.381 175.506 176.117 -0.382 0.000 1.008 107 I CA -0.885 60.254 61.300 -0.269 0.000 1.104 107 I CB 1.902 39.776 38.000 -0.210 0.000 1.264 107 I HN 0.564 nan 8.210 nan 0.000 0.438 108 V N 2.722 122.504 119.914 -0.220 0.000 3.001 108 V HA 0.944 5.056 4.120 -0.013 0.000 0.314 108 V C -0.201 175.852 176.094 -0.068 0.000 1.099 108 V CA -0.748 61.433 62.300 -0.197 0.000 0.989 108 V CB 1.793 33.475 31.823 -0.234 0.000 1.040 108 V HN 0.728 nan 8.190 nan 0.000 0.434 109 A N 1.416 124.225 122.820 -0.020 0.000 2.305 109 A HA 0.790 5.103 4.320 -0.013 0.000 0.322 109 A C -0.191 177.325 177.584 -0.114 0.000 1.187 109 A CA -0.370 51.673 52.037 0.010 0.000 0.825 109 A CB 0.668 19.710 19.000 0.069 0.000 1.164 109 A HN 1.158 nan 8.150 nan 0.000 0.498 110 c N 1.054 119.566 118.600 -0.146 0.000 2.493 110 c HA 0.905 5.467 4.570 -0.013 0.000 0.326 110 c C 0.147 173.980 174.090 -0.428 0.000 1.200 110 c CA -0.357 55.677 56.329 -0.492 0.000 1.739 110 c CB 0.921 42.835 42.510 -0.993 0.000 2.300 110 c HN 1.010 nan 8.230 nan 0.000 0.500 111 E N 0.125 120.099 120.200 -0.377 0.000 2.401 111 E HA 0.524 4.867 4.350 -0.013 0.000 0.280 111 E C -0.310 176.318 176.600 0.047 0.000 1.039 111 E CA 0.275 56.662 56.400 -0.022 0.000 0.814 111 E CB 1.998 31.705 29.700 0.012 0.000 1.275 111 E HN 1.417 nan 8.360 nan 0.000 0.448 112 G N 1.964 110.861 108.800 0.162 0.000 2.728 112 G HA2 -0.225 3.727 3.960 -0.013 0.000 0.294 112 G HA3 -0.225 3.727 3.960 -0.013 0.000 0.294 112 G C -0.967 174.022 174.900 0.149 0.000 1.342 112 G CA -0.150 45.020 45.100 0.116 0.000 0.866 112 G HN 0.638 nan 8.290 nan 0.000 0.534 113 N N 0.827 119.578 118.700 0.085 0.000 2.504 113 N HA 0.528 5.260 4.740 -0.013 0.000 0.280 113 N C -1.817 173.720 175.510 0.046 0.000 1.052 113 N CA -1.118 51.974 53.050 0.069 0.000 0.887 113 N CB 1.366 39.878 38.487 0.042 0.000 1.323 113 N HN 0.719 nan 8.380 nan 0.000 0.509 114 P HA -0.042 nan 4.420 nan 0.000 0.267 114 P C -1.096 176.259 177.300 0.093 0.000 1.200 114 P CA 0.049 63.184 63.100 0.058 0.000 0.772 114 P CB 0.596 32.316 31.700 0.033 0.000 0.855 115 Y N 3.138 123.407 120.300 -0.052 0.000 2.640 115 Y HA 0.310 4.853 4.550 -0.012 0.000 0.355 115 Y C 0.281 176.117 175.900 -0.107 0.000 1.088 115 Y CA -0.344 57.711 58.100 -0.074 0.000 1.443 115 Y CB -0.369 38.039 38.460 -0.087 0.000 1.224 115 Y HN 0.260 nan 8.280 nan 0.000 0.516 116 V N 3.807 123.559 119.914 -0.269 0.000 3.158 116 V HA 0.763 4.875 4.120 -0.013 0.000 0.311 116 V C -2.954 172.884 176.094 -0.427 0.000 1.181 116 V CA -3.399 58.720 62.300 -0.302 0.000 1.054 116 V CB 1.997 33.728 31.823 -0.154 0.000 1.085 116 V HN 0.409 nan 8.190 nan 0.000 0.446 117 P HA 0.320 nan 4.420 nan 0.000 0.271 117 P C 0.346 177.236 177.300 -0.684 0.000 1.216 117 P CA 0.280 62.909 63.100 -0.784 0.000 0.771 117 P CB 0.993 31.869 31.700 -1.374 0.000 0.864 118 V N -0.553 119.135 119.914 -0.376 0.000 3.398 118 V HA 0.347 4.460 4.120 -0.013 0.000 0.298 118 V C 0.059 176.282 176.094 0.215 0.000 1.496 118 V CA 0.307 62.584 62.300 -0.039 0.000 1.044 118 V CB -0.566 31.253 31.823 -0.007 0.000 0.880 118 V HN 0.628 nan 8.190 nan 0.000 0.443 119 H N -0.174 118.928 119.070 0.053 0.000 3.129 119 H HA 0.345 4.894 4.556 -0.013 0.000 0.342 119 H C -2.403 173.059 175.328 0.222 0.000 1.092 119 H CA -0.490 55.691 56.048 0.221 0.000 1.310 119 H CB 2.219 32.032 29.762 0.086 0.000 1.932 119 H HN 0.192 nan 8.280 nan 0.000 0.507 120 F N 5.310 124.954 119.950 -0.509 0.000 2.375 120 F HA 0.155 4.675 4.527 -0.011 0.000 0.362 120 F C 0.807 176.110 175.800 -0.828 0.000 1.129 120 F CA -0.237 57.438 58.000 -0.542 0.000 1.154 120 F CB 0.591 39.033 39.000 -0.930 0.000 1.205 120 F HN 0.669 nan 8.300 nan 0.000 0.513 121 D N 3.687 123.653 120.400 -0.724 0.000 2.120 121 D HA 0.265 4.897 4.640 -0.013 0.000 0.202 121 D C 0.174 176.315 176.300 -0.265 0.000 0.972 121 D CA 1.607 55.443 54.000 -0.274 0.000 0.837 121 D CB 0.348 41.119 40.800 -0.049 0.000 0.989 121 D HN 0.632 nan 8.370 nan 0.000 0.469 122 A N -1.549 120.922 122.820 -0.582 0.000 2.415 122 A HA 0.519 4.832 4.320 -0.013 0.000 0.294 122 A C -1.463 175.900 177.584 -0.368 0.000 1.019 122 A CA -0.218 51.647 52.037 -0.288 0.000 0.603 122 A CB 0.286 19.236 19.000 -0.083 0.000 1.382 122 A HN 0.201 nan 8.150 nan 0.000 0.483 123 S N -0.453 115.236 115.700 -0.018 0.000 2.521 123 S HA 0.848 5.310 4.470 -0.013 0.000 0.295 123 S C -0.168 174.467 174.600 0.057 0.000 1.098 123 S CA 0.033 58.264 58.200 0.052 0.000 0.999 123 S CB 0.935 64.259 63.200 0.207 0.000 1.034 123 S HN 2.280 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.960 119.914 0.077 0.000 2.409 124 V HA 0.000 4.112 4.120 -0.013 0.000 0.244 124 V CA 0.000 62.353 62.300 0.088 0.000 1.235 124 V CB 0.000 31.848 31.823 0.041 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556