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 1o0o_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 2.082 122.293 120.200 0.018 0.000 2.608 2 E HA -0.055 4.290 4.350 -0.009 0.000 0.259 2 E C -0.210 176.408 176.600 0.030 0.000 0.951 2 E CA 0.558 56.972 56.400 0.023 0.000 0.945 2 E CB 0.530 30.243 29.700 0.022 0.000 0.916 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 2.860 3 T HA 0.326 4.671 4.350 -0.009 0.000 0.299 3 T C 1.194 175.928 174.700 0.056 0.000 1.045 3 T CA -0.232 61.891 62.100 0.039 0.000 1.071 3 T CB 1.598 70.488 68.868 0.037 0.000 0.985 3 T HN 0.508 nan 8.240 nan 0.000 0.537 4 A N 1.620 124.475 122.820 0.058 0.000 1.933 4 A HA 0.185 4.499 4.320 -0.009 0.000 0.218 4 A C 2.639 180.295 177.584 0.119 0.000 1.175 4 A CA 1.725 53.813 52.037 0.085 0.000 0.628 4 A CB -1.487 17.555 19.000 0.069 0.000 0.814 4 A HN 1.245 nan 8.150 nan 0.000 0.444 5 A N -0.128 122.741 122.820 0.083 0.000 1.902 5 A HA 0.180 4.494 4.320 -0.009 0.000 0.217 5 A C 2.500 180.175 177.584 0.152 0.000 1.181 5 A CA 2.011 54.105 52.037 0.094 0.000 0.623 5 A CB -0.984 18.038 19.000 0.037 0.000 0.818 5 A HN 1.036 nan 8.150 nan 0.000 0.443 6 A N -0.253 122.630 122.820 0.104 0.000 1.930 6 A HA -0.148 4.166 4.320 -0.009 0.000 0.217 6 A C 2.123 179.764 177.584 0.096 0.000 1.175 6 A CA 1.949 54.041 52.037 0.093 0.000 0.627 6 A CB -0.441 18.594 19.000 0.058 0.000 0.815 6 A HN 0.560 nan 8.150 nan 0.000 0.443 7 K N -1.405 119.053 120.400 0.097 0.000 2.097 7 K HA -0.169 4.146 4.320 -0.009 0.000 0.206 7 K C 1.780 178.432 176.600 0.086 0.000 1.049 7 K CA 1.636 57.965 56.287 0.070 0.000 0.933 7 K CB -0.338 32.206 32.500 0.075 0.000 0.717 7 K HN 0.419 nan 8.250 nan 0.000 0.442 8 F N 2.152 122.142 119.950 0.067 0.000 2.134 8 F HA -0.173 4.350 4.527 -0.007 0.000 0.299 8 F C 1.862 177.720 175.800 0.097 0.000 1.097 8 F CA 1.714 59.798 58.000 0.141 0.000 1.264 8 F CB 0.044 39.130 39.000 0.144 0.000 1.001 8 F HN 0.131 nan 8.300 nan 0.000 0.479 9 E N -0.096 120.231 120.200 0.210 0.000 2.077 9 E HA -0.257 4.088 4.350 -0.009 0.000 0.193 9 E C 2.317 178.910 176.600 -0.012 0.000 0.989 9 E CA 1.141 57.607 56.400 0.111 0.000 0.800 9 E CB -0.300 29.489 29.700 0.148 0.000 0.746 9 E HN 0.417 nan 8.360 nan 0.000 0.452 10 R N 1.045 121.529 120.500 -0.026 0.000 2.075 10 R HA -0.158 4.177 4.340 -0.009 0.000 0.232 10 R C 2.139 178.365 176.300 -0.125 0.000 1.126 10 R CA 1.532 57.604 56.100 -0.047 0.000 0.963 10 R CB 0.077 30.355 30.300 -0.037 0.000 0.858 10 R HN 0.179 nan 8.270 nan 0.000 0.435 11 Q N -1.504 118.099 119.800 -0.328 0.000 2.269 11 Q HA -0.068 4.266 4.340 -0.009 0.000 0.201 11 Q C 0.953 176.340 176.000 -1.022 0.000 0.946 11 Q CA 0.829 56.223 55.803 -0.682 0.000 0.877 11 Q CB 0.440 28.610 28.738 -0.947 0.000 0.963 11 Q HN 0.582 nan 8.270 nan 0.000 0.472 12 H N -2.057 116.701 119.070 -0.520 0.000 3.440 12 H HA 0.261 4.812 4.556 -0.009 0.000 0.259 12 H C 0.065 175.211 175.328 -0.304 0.000 1.120 12 H CA 0.016 55.659 56.048 -0.676 0.000 1.191 12 H CB 0.959 30.057 29.762 -1.107 0.000 1.537 12 H HN 0.082 nan 8.280 nan 0.000 0.547 13 M N 1.427 121.014 119.600 -0.022 0.000 2.180 13 M HA 0.233 4.708 4.480 -0.009 0.000 0.350 13 M C -0.634 175.761 176.300 0.157 0.000 1.125 13 M CA -0.248 55.106 55.300 0.090 0.000 1.031 13 M CB 1.677 34.339 32.600 0.105 0.000 1.623 13 M HN -0.014 nan 8.290 nan 0.000 0.451 14 D N 1.470 121.971 120.400 0.169 0.000 2.472 14 D HA 0.228 4.863 4.640 -0.009 0.000 0.248 14 D C -0.722 175.718 176.300 0.233 0.000 1.271 14 D CA -0.053 54.054 54.000 0.178 0.000 0.888 14 D CB 0.768 41.684 40.800 0.194 0.000 1.337 14 D HN 0.373 nan 8.370 nan 0.000 0.526 15 S N 0.599 116.386 115.700 0.145 0.000 3.122 15 S HA 0.140 4.605 4.470 -0.009 0.000 0.249 15 S C 1.267 175.917 174.600 0.084 0.000 1.334 15 S CA 0.189 58.463 58.200 0.123 0.000 1.251 15 S CB -0.100 63.155 63.200 0.092 0.000 1.034 15 S HN 0.525 nan 8.310 nan 0.000 0.478 16 S N -0.144 115.602 115.700 0.076 0.000 3.171 16 S HA 0.053 4.517 4.470 -0.009 0.000 0.258 16 S C 0.850 175.433 174.600 -0.029 0.000 1.083 16 S CA -0.152 58.061 58.200 0.022 0.000 0.801 16 S CB -0.478 62.732 63.200 0.015 0.000 0.831 16 S HN 0.487 nan 8.310 nan 0.000 0.462 17 T N 2.398 116.901 114.554 -0.086 0.000 2.814 17 T HA 0.451 4.795 4.350 -0.009 0.000 0.297 17 T C 1.341 175.856 174.700 -0.308 0.000 0.956 17 T CA 0.131 62.082 62.100 -0.248 0.000 1.123 17 T CB 1.304 69.908 68.868 -0.440 0.000 0.902 17 T HN 0.437 nan 8.240 nan 0.000 0.528 18 S N 2.753 118.328 115.700 -0.209 0.000 2.400 18 S HA 0.063 4.527 4.470 -0.009 0.000 0.232 18 S C 1.149 175.626 174.600 -0.205 0.000 1.025 18 S CA 0.502 58.617 58.200 -0.141 0.000 0.993 18 S CB -0.510 62.632 63.200 -0.097 0.000 0.808 18 S HN 1.238 nan 8.310 nan 0.000 0.478 19 A N 0.802 123.384 122.820 -0.398 0.000 3.785 19 A HA 0.922 5.236 4.320 -0.009 0.000 0.171 19 A C 1.220 178.303 177.584 -0.836 0.000 0.708 19 A CA 0.002 51.793 52.037 -0.410 0.000 0.959 19 A CB -0.402 18.483 19.000 -0.192 0.000 1.828 19 A HN 0.677 nan 8.150 nan 0.000 0.804 20 A N -1.531 120.962 122.820 -0.544 0.000 2.478 20 A HA 0.551 4.866 4.320 -0.009 0.000 0.210 20 A C 1.565 178.737 177.584 -0.687 0.000 1.728 20 A CA 2.532 54.063 52.037 -0.843 0.000 0.622 20 A CB -0.657 18.070 19.000 -0.456 0.000 1.231 20 A HN 2.131 nan 8.150 nan 0.000 0.497 21 S N -4.003 111.508 115.700 -0.316 0.000 7.281 21 S HA 0.092 4.556 4.470 -0.009 0.000 0.048 21 S C -0.273 174.304 174.600 -0.039 0.000 1.495 21 S CA 0.921 59.045 58.200 -0.126 0.000 1.013 21 S CB -1.139 62.057 63.200 -0.006 0.000 1.073 21 S HN 1.781 nan 8.310 nan 0.000 0.541 22 S N 1.247 116.968 115.700 0.034 0.000 2.661 22 S HA 0.623 5.087 4.470 -0.009 0.000 0.285 22 S C 0.766 175.409 174.600 0.071 0.000 1.138 22 S CA 0.356 58.579 58.200 0.038 0.000 0.855 22 S CB 1.304 64.526 63.200 0.038 0.000 1.136 22 S HN 1.266 nan 8.310 nan 0.000 0.484 23 S N 0.141 115.876 115.700 0.057 0.000 2.537 23 S HA -0.110 4.355 4.470 -0.009 0.000 0.240 23 S C 0.942 175.597 174.600 0.092 0.000 0.981 23 S CA 1.382 59.624 58.200 0.071 0.000 0.948 23 S CB -0.795 62.436 63.200 0.051 0.000 0.759 23 S HN 0.759 nan 8.310 nan 0.000 0.531 24 N N -0.134 118.617 118.700 0.085 0.000 2.236 24 N HA 0.132 4.867 4.740 -0.009 0.000 0.196 24 N C 0.928 176.480 175.510 0.070 0.000 1.114 24 N CA -0.269 52.823 53.050 0.071 0.000 0.859 24 N CB -0.376 38.135 38.487 0.040 0.000 0.982 24 N HN 0.484 nan 8.380 nan 0.000 0.493 25 Y N 0.292 120.581 120.300 -0.019 0.000 2.114 25 Y HA -0.360 4.184 4.550 -0.009 0.000 0.282 25 Y C 2.042 177.898 175.900 -0.073 0.000 1.165 25 Y CA 1.885 59.951 58.100 -0.057 0.000 1.148 25 Y CB -0.622 37.805 38.460 -0.054 0.000 0.972 25 Y HN 0.172 nan 8.280 nan 0.000 0.504 26 c N 0.857 119.466 118.600 0.015 0.000 2.446 26 c HA -0.179 4.385 4.570 -0.009 0.000 0.277 26 c C 2.539 176.528 174.090 -0.168 0.000 1.275 26 c CA 1.234 57.500 56.329 -0.105 0.000 1.727 26 c CB -1.373 41.181 42.510 0.074 0.000 2.010 26 c HN 0.650 nan 8.230 nan 0.000 0.486 27 N N 0.613 119.316 118.700 0.004 0.000 2.104 27 N HA -0.204 4.531 4.740 -0.009 0.000 0.190 27 N C 1.785 177.263 175.510 -0.053 0.000 1.024 27 N CA 1.428 54.517 53.050 0.066 0.000 0.853 27 N CB -0.663 37.881 38.487 0.095 0.000 1.008 27 N HN 0.705 nan 8.380 nan 0.000 0.424 28 Q N -0.484 119.236 119.800 -0.132 0.000 2.123 28 Q HA 0.031 4.365 4.340 -0.009 0.000 0.199 28 Q C 1.772 177.608 176.000 -0.274 0.000 0.966 28 Q CA 0.777 56.477 55.803 -0.171 0.000 0.845 28 Q CB 0.152 28.789 28.738 -0.168 0.000 0.907 28 Q HN 0.170 nan 8.270 nan 0.000 0.439 29 M N -0.303 119.015 119.600 -0.471 0.000 2.156 29 M HA -0.077 4.398 4.480 -0.009 0.000 0.264 29 M C 2.070 178.188 176.300 -0.304 0.000 1.067 29 M CA 1.088 56.030 55.300 -0.598 0.000 1.131 29 M CB -0.587 31.273 32.600 -1.235 0.000 1.368 29 M HN 0.342 nan 8.290 nan 0.000 0.416 30 M N -0.046 119.410 119.600 -0.239 0.000 2.213 30 M HA -0.186 4.288 4.480 -0.009 0.000 0.263 30 M C 2.034 178.287 176.300 -0.079 0.000 1.062 30 M CA 1.442 56.644 55.300 -0.163 0.000 1.105 30 M CB -1.236 31.093 32.600 -0.452 0.000 1.385 30 M HN 0.283 nan 8.290 nan 0.000 0.417 31 K N -0.083 120.272 120.400 -0.075 0.000 2.007 31 K HA -0.050 4.264 4.320 -0.009 0.000 0.206 31 K C 2.034 178.606 176.600 -0.047 0.000 1.047 31 K CA 1.429 57.698 56.287 -0.030 0.000 0.937 31 K CB 0.113 32.599 32.500 -0.023 0.000 0.718 31 K HN 0.112 nan 8.250 nan 0.000 0.438 32 S N 0.688 116.335 115.700 -0.089 0.000 2.442 32 S HA -0.028 4.437 4.470 -0.009 0.000 0.236 32 S C 1.330 175.893 174.600 -0.062 0.000 1.007 32 S CA 0.880 59.029 58.200 -0.085 0.000 0.965 32 S CB -0.049 63.073 63.200 -0.129 0.000 0.773 32 S HN 0.260 nan 8.310 nan 0.000 0.504 33 R N 1.287 121.756 120.500 -0.052 0.000 2.427 33 R HA 0.270 4.605 4.340 -0.009 0.000 0.262 33 R C -0.156 176.129 176.300 -0.025 0.000 0.943 33 R CA -0.161 55.924 56.100 -0.024 0.000 1.081 33 R CB -0.696 29.621 30.300 0.029 0.000 1.166 33 R HN 0.239 nan 8.270 nan 0.000 0.534 34 N N 0.570 119.259 118.700 -0.018 0.000 2.754 34 N HA -0.166 4.569 4.740 -0.009 0.000 0.248 34 N C 0.119 175.626 175.510 -0.006 0.000 1.093 34 N CA 0.574 53.621 53.050 -0.006 0.000 0.699 34 N CB -1.560 36.923 38.487 -0.007 0.000 1.016 34 N HN 0.297 nan 8.380 nan 0.000 0.552 35 L N -0.501 120.717 121.223 -0.008 0.000 2.667 35 L HA 0.161 4.496 4.340 -0.009 0.000 0.232 35 L C 1.381 178.284 176.870 0.056 0.000 1.138 35 L CA 0.962 55.797 54.840 -0.009 0.000 0.921 35 L CB 0.167 42.190 42.059 -0.060 0.000 1.180 35 L HN 0.302 nan 8.230 nan 0.000 0.487 36 T N -5.811 108.794 114.554 0.086 0.000 3.337 36 T HA 0.119 4.463 4.350 -0.009 0.000 0.299 36 T C 1.265 176.082 174.700 0.196 0.000 0.998 36 T CA -0.451 61.750 62.100 0.169 0.000 0.948 36 T CB 0.451 69.442 68.868 0.205 0.000 1.170 36 T HN -0.096 nan 8.240 nan 0.000 0.508 37 K N 1.960 122.427 120.400 0.111 0.000 1.965 37 K HA -0.056 4.259 4.320 -0.009 0.000 0.214 37 K C 1.079 177.755 176.600 0.126 0.000 1.042 37 K CA 1.796 58.152 56.287 0.114 0.000 0.950 37 K CB -0.311 32.218 32.500 0.048 0.000 0.733 37 K HN 0.313 nan 8.250 nan 0.000 0.441 38 D N 0.414 120.788 120.400 -0.043 0.000 2.327 38 D HA -0.012 4.622 4.640 -0.009 0.000 0.205 38 D C 0.473 176.364 176.300 -0.681 0.000 0.989 38 D CA 0.363 54.233 54.000 -0.217 0.000 0.873 38 D CB 0.578 41.297 40.800 -0.134 0.000 0.955 38 D HN 0.345 nan 8.370 nan 0.000 0.515 39 R N -1.248 118.949 120.500 -0.505 0.000 2.728 39 R HA 0.365 4.699 4.340 -0.009 0.000 0.274 39 R C -1.469 174.762 176.300 -0.116 0.000 1.032 39 R CA -0.755 55.024 56.100 -0.535 0.000 0.866 39 R CB 0.332 30.437 30.300 -0.326 0.000 1.263 39 R HN -0.193 nan 8.270 nan 0.000 0.475 40 c N 1.886 120.491 118.600 0.009 0.000 2.442 40 c HA 0.253 4.818 4.570 -0.009 0.000 0.362 40 c C 0.578 174.734 174.090 0.111 0.000 1.242 40 c CA -0.354 56.052 56.329 0.129 0.000 1.741 40 c CB -0.411 42.145 42.510 0.076 0.000 2.378 40 c HN 0.683 nan 8.230 nan 0.000 0.549 41 K N 4.726 125.217 120.400 0.153 0.000 2.436 41 K HA 0.065 4.380 4.320 -0.009 0.000 0.282 41 K C -1.589 175.131 176.600 0.199 0.000 1.044 41 K CA -0.736 55.616 56.287 0.109 0.000 1.028 41 K CB 0.726 33.252 32.500 0.043 0.000 0.919 41 K HN 0.358 nan 8.250 nan 0.000 0.474 42 P HA -0.117 nan 4.420 nan 0.000 0.216 42 P C -0.561 176.847 177.300 0.180 0.000 1.153 42 P CA 0.624 63.802 63.100 0.130 0.000 0.848 42 P CB 0.336 32.071 31.700 0.059 0.000 0.787 43 V N -0.745 119.235 119.914 0.109 0.000 2.760 43 V HA 0.549 4.664 4.120 -0.009 0.000 0.309 43 V C -0.713 175.370 176.094 -0.017 0.000 1.077 43 V CA -0.573 61.768 62.300 0.069 0.000 0.910 43 V CB 1.891 33.746 31.823 0.053 0.000 1.008 43 V HN -0.038 nan 8.190 nan 0.000 0.424 44 N N 1.160 119.802 118.700 -0.096 0.000 2.516 44 N HA 0.531 5.265 4.740 -0.009 0.000 0.268 44 N C -1.231 174.052 175.510 -0.378 0.000 1.096 44 N CA -0.269 52.621 53.050 -0.268 0.000 0.954 44 N CB 2.382 40.621 38.487 -0.412 0.000 1.676 44 N HN 0.628 nan 8.380 nan 0.000 0.490 45 T N 2.426 116.657 114.554 -0.537 0.000 2.823 45 T HA 0.555 4.899 4.350 -0.009 0.000 0.279 45 T C -1.036 173.234 174.700 -0.717 0.000 0.998 45 T CA -0.116 61.623 62.100 -0.602 0.000 0.994 45 T CB 0.259 68.578 68.868 -0.915 0.000 0.960 45 T HN 0.247 nan 8.240 nan 0.000 0.448 46 F N 1.626 121.413 119.950 -0.273 0.000 2.469 46 F HA 0.572 5.093 4.527 -0.010 0.000 0.332 46 F C -0.026 175.498 175.800 -0.459 0.000 1.103 46 F CA -1.003 56.832 58.000 -0.275 0.000 0.979 46 F CB 1.523 40.473 39.000 -0.083 0.000 1.137 46 F HN 0.173 nan 8.300 nan 0.000 0.463 47 V N 3.728 123.529 119.914 -0.189 0.000 2.398 47 V HA 0.213 4.328 4.120 -0.009 0.000 0.286 47 V C 0.411 176.379 176.094 -0.210 0.000 1.026 47 V CA -0.649 61.530 62.300 -0.201 0.000 0.868 47 V CB 1.207 33.045 31.823 0.025 0.000 0.982 47 V HN 0.749 nan 8.190 nan 0.000 0.443 48 H N 1.209 120.324 119.070 0.076 0.000 2.539 48 H HA 0.246 4.797 4.556 -0.009 0.000 0.269 48 H C 0.702 176.057 175.328 0.044 0.000 0.980 48 H CA -0.101 55.975 56.048 0.046 0.000 1.152 48 H CB 0.527 30.288 29.762 -0.002 0.000 1.407 48 H HN 0.590 nan 8.280 nan 0.000 0.564 49 E N 1.418 121.694 120.200 0.126 0.000 2.391 49 E HA 0.069 4.414 4.350 -0.009 0.000 0.255 49 E C 0.728 177.383 176.600 0.092 0.000 1.187 49 E CA -0.198 56.259 56.400 0.095 0.000 0.941 49 E CB 0.855 30.601 29.700 0.077 0.000 1.010 49 E HN 0.242 nan 8.360 nan 0.000 0.458 50 S N 0.241 115.984 115.700 0.072 0.000 2.576 50 S HA -0.026 4.439 4.470 -0.009 0.000 0.272 50 S C 1.156 175.801 174.600 0.075 0.000 1.352 50 S CA -0.600 57.640 58.200 0.067 0.000 1.021 50 S CB 0.555 63.785 63.200 0.049 0.000 0.887 50 S HN 0.492 nan 8.310 nan 0.000 0.542 51 L N 2.399 123.668 121.223 0.076 0.000 2.046 51 L HA 0.025 4.360 4.340 -0.009 0.000 0.208 51 L C 2.601 179.505 176.870 0.056 0.000 1.077 51 L CA 2.370 57.260 54.840 0.083 0.000 0.747 51 L CB -1.600 40.506 42.059 0.079 0.000 0.896 51 L HN 0.958 nan 8.230 nan 0.000 0.432 52 A N -0.759 122.085 122.820 0.041 0.000 1.883 52 A HA -0.259 4.056 4.320 -0.009 0.000 0.217 52 A C 2.027 179.623 177.584 0.020 0.000 1.186 52 A CA 2.078 54.130 52.037 0.025 0.000 0.624 52 A CB -0.928 18.086 19.000 0.024 0.000 0.822 52 A HN 0.524 nan 8.150 nan 0.000 0.444 53 D N -0.638 119.781 120.400 0.031 0.000 2.144 53 D HA -0.071 4.564 4.640 -0.009 0.000 0.200 53 D C 2.015 178.328 176.300 0.022 0.000 0.978 53 D CA 1.246 55.263 54.000 0.028 0.000 0.833 53 D CB -0.234 40.589 40.800 0.039 0.000 0.961 53 D HN 0.224 nan 8.370 nan 0.000 0.470 54 V N 0.547 120.486 119.914 0.042 0.000 2.379 54 V HA -0.198 3.916 4.120 -0.009 0.000 0.245 54 V C 2.365 178.442 176.094 -0.028 0.000 1.044 54 V CA 1.371 63.698 62.300 0.046 0.000 1.036 54 V CB -0.453 31.454 31.823 0.140 0.000 0.664 54 V HN 0.179 nan 8.190 nan 0.000 0.453 55 Q N -0.002 119.777 119.800 -0.034 0.000 2.170 55 Q HA -0.163 4.171 4.340 -0.009 0.000 0.203 55 Q C 2.339 178.275 176.000 -0.107 0.000 0.976 55 Q CA 1.630 57.378 55.803 -0.091 0.000 0.858 55 Q CB -0.399 28.306 28.738 -0.054 0.000 0.907 55 Q HN 0.673 nan 8.270 nan 0.000 0.433 56 A N 0.305 123.085 122.820 -0.068 0.000 2.070 56 A HA -0.110 4.205 4.320 -0.009 0.000 0.220 56 A C 2.211 179.719 177.584 -0.126 0.000 1.159 56 A CA 0.909 52.902 52.037 -0.073 0.000 0.656 56 A CB -0.436 18.546 19.000 -0.030 0.000 0.800 56 A HN 0.217 nan 8.150 nan 0.000 0.453 57 V N -0.876 118.955 119.914 -0.137 0.000 2.568 57 V HA -0.316 3.799 4.120 -0.009 0.000 0.253 57 V C 2.301 178.234 176.094 -0.269 0.000 1.072 57 V CA 1.828 64.025 62.300 -0.172 0.000 1.084 57 V CB -1.173 30.580 31.823 -0.116 0.000 0.676 57 V HN 0.718 nan 8.190 nan 0.000 0.469 58 c N -0.156 118.225 118.600 -0.366 0.000 2.466 58 c HA -0.014 4.550 4.570 -0.009 0.000 0.283 58 c C 2.248 175.910 174.090 -0.713 0.000 1.472 58 c CA 0.878 56.788 56.329 -0.698 0.000 1.765 58 c CB -1.377 40.803 42.510 -0.549 0.000 1.724 58 c HN 0.542 nan 8.230 nan 0.000 0.560 59 S N -0.428 115.063 115.700 -0.348 0.000 2.664 59 S HA 0.148 4.612 4.470 -0.009 0.000 0.245 59 S C 0.683 175.215 174.600 -0.113 0.000 1.019 59 S CA -0.164 57.931 58.200 -0.175 0.000 0.996 59 S CB 0.195 63.348 63.200 -0.079 0.000 0.878 59 S HN 0.686 nan 8.310 nan 0.000 0.493 60 Q N 1.254 120.932 119.800 -0.203 0.000 3.071 60 Q HA 0.367 4.702 4.340 -0.009 0.000 0.204 60 Q C -0.028 175.863 176.000 -0.182 0.000 1.165 60 Q CA -0.729 54.734 55.803 -0.567 0.000 0.372 60 Q CB 0.359 28.481 28.738 -1.026 0.000 5.650 60 Q HN 0.055 nan 8.270 nan 0.000 0.309 61 K N 2.393 122.656 120.400 -0.229 0.000 2.292 61 K HA 0.075 4.390 4.320 -0.009 0.000 0.290 61 K C -0.581 176.016 176.600 -0.005 0.000 1.083 61 K CA 0.021 56.350 56.287 0.069 0.000 0.918 61 K CB 0.117 32.696 32.500 0.131 0.000 1.089 61 K HN 0.373 nan 8.250 nan 0.000 0.473 62 N N 3.778 122.441 118.700 -0.062 0.000 2.468 62 N HA 0.071 4.806 4.740 -0.009 0.000 0.265 62 N C -0.753 174.603 175.510 -0.258 0.000 1.199 62 N CA -0.232 52.579 53.050 -0.400 0.000 0.928 62 N CB 0.714 39.028 38.487 -0.288 0.000 1.059 62 N HN 0.364 nan 8.380 nan 0.000 0.467 63 V N 0.288 120.014 119.914 -0.314 0.000 3.114 63 V HA 0.784 4.898 4.120 -0.009 0.000 0.308 63 V C -0.165 175.823 176.094 -0.178 0.000 1.168 63 V CA -1.193 60.997 62.300 -0.183 0.000 1.015 63 V CB 0.971 32.714 31.823 -0.135 0.000 1.050 63 V HN 0.713 nan 8.190 nan 0.000 0.433 64 A N 1.139 123.891 122.820 -0.114 0.000 2.445 64 A HA 0.577 4.891 4.320 -0.009 0.000 0.242 64 A C 0.436 177.974 177.584 -0.076 0.000 1.075 64 A CA 0.039 52.023 52.037 -0.088 0.000 0.777 64 A CB -0.117 18.847 19.000 -0.060 0.000 1.013 64 A HN 1.266 nan 8.150 nan 0.000 0.493 65 c N 1.169 119.735 118.600 -0.057 0.000 2.443 65 c HA 0.321 4.886 4.570 -0.009 0.000 0.369 65 c C 2.175 176.256 174.090 -0.015 0.000 1.241 65 c CA -0.484 55.829 56.329 -0.027 0.000 2.413 65 c CB 0.845 43.346 42.510 -0.016 0.000 2.451 65 c HN 1.115 nan 8.230 nan 0.000 0.595 66 K N 1.683 122.090 120.400 0.012 0.000 2.113 66 K HA -0.206 4.109 4.320 -0.009 0.000 0.208 66 K C 1.523 178.120 176.600 -0.004 0.000 1.047 66 K CA 2.333 58.627 56.287 0.012 0.000 0.928 66 K CB -0.157 32.370 32.500 0.044 0.000 0.716 66 K HN 0.846 nan 8.250 nan 0.000 0.446 67 N N -0.811 117.877 118.700 -0.020 0.000 2.461 67 N HA 0.004 4.739 4.740 -0.009 0.000 0.188 67 N C 0.986 176.477 175.510 -0.031 0.000 1.134 67 N CA 1.106 54.136 53.050 -0.034 0.000 0.878 67 N CB 0.499 38.947 38.487 -0.065 0.000 0.972 67 N HN 0.387 nan 8.380 nan 0.000 0.456 68 G N -1.139 107.644 108.800 -0.029 0.000 2.234 68 G HA2 -0.264 3.691 3.960 -0.009 0.000 0.235 68 G HA3 -0.264 3.691 3.960 -0.009 0.000 0.235 68 G C -0.047 174.834 174.900 -0.031 0.000 0.997 68 G CA -0.026 45.058 45.100 -0.027 0.000 0.623 68 G HN 0.386 nan 8.290 nan 0.000 0.514 69 Q N 0.511 120.291 119.800 -0.034 0.000 2.492 69 Q HA 0.457 4.792 4.340 -0.009 0.000 0.238 69 Q C 1.437 177.413 176.000 -0.041 0.000 1.045 69 Q CA 1.170 56.954 55.803 -0.032 0.000 0.934 69 Q CB 0.791 29.511 28.738 -0.031 0.000 1.276 69 Q HN 0.692 nan 8.270 nan 0.000 0.521 70 T N -2.585 111.945 114.554 -0.040 0.000 3.182 70 T HA 0.069 4.413 4.350 -0.009 0.000 0.277 70 T C 0.419 175.060 174.700 -0.098 0.000 1.013 70 T CA -0.455 61.601 62.100 -0.073 0.000 0.900 70 T CB -0.149 68.681 68.868 -0.064 0.000 1.098 70 T HN 0.524 nan 8.240 nan 0.000 0.543 71 N N 0.780 119.456 118.700 -0.040 0.000 2.389 71 N HA 0.132 4.867 4.740 -0.009 0.000 0.237 71 N C -0.348 175.156 175.510 -0.011 0.000 1.148 71 N CA -0.403 52.670 53.050 0.039 0.000 0.854 71 N CB -0.777 37.790 38.487 0.133 0.000 1.115 71 N HN 0.308 nan 8.380 nan 0.000 0.492 72 c N 0.492 118.967 118.600 -0.208 0.000 2.365 72 c HA 0.579 5.144 4.570 -0.009 0.000 0.349 72 c C -0.679 173.118 174.090 -0.488 0.000 1.191 72 c CA -0.409 55.813 56.329 -0.178 0.000 2.114 72 c CB -0.160 42.281 42.510 -0.115 0.000 2.367 72 c HN 0.434 nan 8.230 nan 0.000 0.530 73 Y N 0.751 120.985 120.300 -0.110 0.000 2.433 73 Y HA 0.440 4.985 4.550 -0.009 0.000 0.337 73 Y C -0.069 175.743 175.900 -0.146 0.000 1.026 73 Y CA -0.408 57.619 58.100 -0.122 0.000 1.037 73 Y CB 1.161 39.539 38.460 -0.136 0.000 1.245 73 Y HN 0.622 nan 8.280 nan 0.000 0.443 74 Q N 2.208 121.995 119.800 -0.021 0.000 2.257 74 Q HA 0.479 4.814 4.340 -0.009 0.000 0.255 74 Q C -0.409 175.567 176.000 -0.040 0.000 0.920 74 Q CA -0.796 54.984 55.803 -0.038 0.000 0.927 74 Q CB 1.103 29.814 28.738 -0.045 0.000 1.229 74 Q HN 0.779 nan 8.270 nan 0.000 0.433 75 S N 3.391 119.096 115.700 0.008 0.000 2.537 75 S HA 0.013 4.478 4.470 -0.009 0.000 0.286 75 S C 0.382 175.104 174.600 0.203 0.000 1.299 75 S CA -0.329 57.886 58.200 0.025 0.000 1.067 75 S CB 0.325 63.561 63.200 0.060 0.000 0.864 75 S HN 0.662 nan 8.310 nan 0.000 0.494 76 Y N 2.432 122.824 120.300 0.153 0.000 2.224 76 Y HA 0.027 4.572 4.550 -0.009 0.000 0.289 76 Y C 1.660 177.713 175.900 0.255 0.000 1.146 76 Y CA 0.324 58.523 58.100 0.165 0.000 1.182 76 Y CB -0.810 37.707 38.460 0.095 0.000 0.983 76 Y HN 0.589 nan 8.280 nan 0.000 0.524 77 S N -0.536 115.341 115.700 0.294 0.000 2.690 77 S HA 0.380 4.845 4.470 -0.009 0.000 0.291 77 S C 0.254 174.735 174.600 -0.199 0.000 1.138 77 S CA -0.698 57.551 58.200 0.083 0.000 1.013 77 S CB 1.371 64.609 63.200 0.062 0.000 1.053 77 S HN 0.300 nan 8.310 nan 0.000 0.539 78 T N -0.021 114.293 114.554 -0.399 0.000 2.868 78 T HA 0.612 4.957 4.350 -0.009 0.000 0.292 78 T C -0.217 174.396 174.700 -0.145 0.000 1.028 78 T CA -0.480 61.369 62.100 -0.419 0.000 1.059 78 T CB 0.053 68.721 68.868 -0.334 0.000 0.991 78 T HN 0.481 nan 8.240 nan 0.000 0.531 79 M N 1.554 121.104 119.600 -0.083 0.000 2.572 79 M HA 0.384 4.858 4.480 -0.009 0.000 0.299 79 M C 0.062 176.371 176.300 0.015 0.000 1.205 79 M CA -0.924 54.371 55.300 -0.008 0.000 0.876 79 M CB 2.637 35.252 32.600 0.026 0.000 1.728 79 M HN 0.758 nan 8.290 nan 0.000 0.458 80 S N 3.130 118.857 115.700 0.045 0.000 2.481 80 S HA 0.588 5.053 4.470 -0.009 0.000 0.276 80 S C -0.633 174.014 174.600 0.079 0.000 1.247 80 S CA -0.569 57.682 58.200 0.085 0.000 1.053 80 S CB -0.266 63.008 63.200 0.124 0.000 0.925 80 S HN 0.556 nan 8.310 nan 0.000 0.491 81 I N 1.644 122.250 120.570 0.061 0.000 3.174 81 I HA 0.716 4.881 4.170 -0.009 0.000 0.313 81 I C -0.930 175.201 176.117 0.022 0.000 1.155 81 I CA -0.814 60.448 61.300 -0.063 0.000 0.977 81 I CB 2.390 40.374 38.000 -0.026 0.000 1.248 81 I HN 0.347 nan 8.210 nan 0.000 0.453 82 T N 1.581 116.130 114.554 -0.009 0.000 2.841 82 T HA 0.368 4.712 4.350 -0.009 0.000 0.285 82 T C -1.187 173.573 174.700 0.100 0.000 0.991 82 T CA -0.404 61.768 62.100 0.121 0.000 0.966 82 T CB 1.217 70.234 68.868 0.248 0.000 0.962 82 T HN 0.503 nan 8.240 nan 0.000 0.438 83 D N 1.929 122.377 120.400 0.079 0.000 2.249 83 D HA 0.363 4.998 4.640 -0.009 0.000 0.246 83 D C -0.461 175.901 176.300 0.104 0.000 1.114 83 D CA -0.177 53.854 54.000 0.051 0.000 0.854 83 D CB 1.157 41.983 40.800 0.043 0.000 1.132 83 D HN 0.476 nan 8.370 nan 0.000 0.461 84 c N 2.964 121.612 118.600 0.080 0.000 2.298 84 c HA 0.576 5.140 4.570 -0.009 0.000 0.323 84 c C 0.467 174.652 174.090 0.158 0.000 1.284 84 c CA -0.792 55.607 56.329 0.116 0.000 1.577 84 c CB 0.353 42.868 42.510 0.008 0.000 2.249 84 c HN 0.521 nan 8.230 nan 0.000 0.497 85 R N 2.262 122.913 120.500 0.253 0.000 2.538 85 R HA 0.330 4.665 4.340 -0.009 0.000 0.292 85 R C -0.397 176.047 176.300 0.241 0.000 1.008 85 R CA -0.301 55.935 56.100 0.226 0.000 0.896 85 R CB 1.158 31.529 30.300 0.118 0.000 1.187 85 R HN 0.915 nan 8.270 nan 0.000 0.440 86 E N 2.333 122.614 120.200 0.135 0.000 2.437 86 E HA -0.014 4.331 4.350 -0.009 0.000 0.263 86 E C -0.364 176.175 176.600 -0.102 0.000 1.030 86 E CA 0.075 56.343 56.400 -0.219 0.000 0.934 86 E CB 0.749 30.285 29.700 -0.274 0.000 0.943 86 E HN 0.638 nan 8.360 nan 0.000 0.444 87 T N 0.936 115.407 114.554 -0.138 0.000 2.828 87 T HA 0.245 4.590 4.350 -0.009 0.000 0.290 87 T C 1.259 175.925 174.700 -0.058 0.000 1.019 87 T CA -0.326 61.737 62.100 -0.063 0.000 1.031 87 T CB 1.404 70.240 68.868 -0.053 0.000 1.001 87 T HN 0.532 nan 8.240 nan 0.000 0.531 88 G N 0.105 108.887 108.800 -0.030 0.000 2.471 88 G HA2 -0.112 3.843 3.960 -0.009 0.000 0.219 88 G HA3 -0.112 3.843 3.960 -0.009 0.000 0.219 88 G C 1.575 176.459 174.900 -0.026 0.000 1.125 88 G CA 0.694 45.781 45.100 -0.023 0.000 0.775 88 G HN 0.952 nan 8.290 nan 0.000 0.548 89 S N -0.639 115.042 115.700 -0.031 0.000 2.517 89 S HA 0.253 4.718 4.470 -0.009 0.000 0.214 89 S C 1.204 175.781 174.600 -0.040 0.000 0.991 89 S CA 0.487 58.670 58.200 -0.028 0.000 0.906 89 S CB 0.024 63.211 63.200 -0.022 0.000 0.789 89 S HN 0.212 nan 8.310 nan 0.000 0.513 90 S N 2.038 117.698 115.700 -0.066 0.000 2.563 90 S HA 0.179 4.643 4.470 -0.009 0.000 0.294 90 S C -0.356 174.213 174.600 -0.052 0.000 1.279 90 S CA -0.067 58.080 58.200 -0.088 0.000 1.069 90 S CB 0.068 63.160 63.200 -0.180 0.000 0.828 90 S HN 0.599 nan 8.310 nan 0.000 0.497 91 K N 4.211 124.593 120.400 -0.030 0.000 2.565 91 K HA 0.188 4.503 4.320 -0.009 0.000 0.249 91 K C -1.258 175.368 176.600 0.043 0.000 0.958 91 K CA -0.801 55.494 56.287 0.013 0.000 0.806 91 K CB 0.847 33.350 32.500 0.004 0.000 1.194 91 K HN 0.714 nan 8.250 nan 0.000 0.434 92 Y N 6.009 126.289 120.300 -0.033 0.000 2.805 92 Y HA -0.021 4.528 4.550 -0.002 0.000 0.337 92 Y C -1.450 174.442 175.900 -0.013 0.000 1.252 92 Y CA -0.504 57.585 58.100 -0.018 0.000 1.515 92 Y CB 0.803 39.257 38.460 -0.010 0.000 1.305 92 Y HN 0.568 nan 8.280 nan 0.000 0.600 93 P HA -0.012 nan 4.420 nan 0.000 0.245 93 P C -0.718 176.402 177.300 -0.299 0.000 1.206 93 P CA 0.699 63.209 63.100 -0.985 0.000 0.781 93 P CB 0.069 31.216 31.700 -0.921 0.000 0.994 94 N N 0.284 118.882 118.700 -0.170 0.000 3.193 94 N HA 0.076 4.811 4.740 -0.009 0.000 0.312 94 N C -0.218 175.267 175.510 -0.041 0.000 1.261 94 N CA -0.243 52.759 53.050 -0.081 0.000 1.208 94 N CB -0.706 37.739 38.487 -0.071 0.000 1.471 94 N HN 0.133 nan 8.380 nan 0.000 0.548 95 c N 1.560 120.161 118.600 0.001 0.000 2.634 95 c HA 0.424 4.989 4.570 -0.009 0.000 0.418 95 c C 1.044 175.089 174.090 -0.075 0.000 1.373 95 c CA -0.724 55.589 56.329 -0.026 0.000 1.756 95 c CB -1.421 41.167 42.510 0.131 0.000 2.589 95 c HN 0.543 nan 8.230 nan 0.000 0.602 96 A N 3.683 126.347 122.820 -0.260 0.000 2.371 96 A HA 0.838 5.152 4.320 -0.009 0.000 0.311 96 A C -1.345 176.014 177.584 -0.374 0.000 1.068 96 A CA -0.377 51.560 52.037 -0.167 0.000 0.744 96 A CB 0.772 19.718 19.000 -0.090 0.000 1.239 96 A HN 0.799 nan 8.150 nan 0.000 0.435 97 Y N 0.839 121.157 120.300 0.030 0.000 2.545 97 Y HA 0.558 5.102 4.550 -0.010 0.000 0.348 97 Y C 0.245 176.173 175.900 0.046 0.000 1.002 97 Y CA -0.872 57.252 58.100 0.040 0.000 1.039 97 Y CB 1.992 40.482 38.460 0.050 0.000 1.271 97 Y HN 0.544 nan 8.280 nan 0.000 0.467 98 K N 1.487 122.014 120.400 0.212 0.000 2.185 98 K HA 0.423 4.738 4.320 -0.009 0.000 0.269 98 K C -1.094 175.607 176.600 0.169 0.000 0.987 98 K CA -0.247 56.129 56.287 0.148 0.000 0.865 98 K CB 1.310 33.869 32.500 0.099 0.000 1.090 98 K HN 0.769 nan 8.250 nan 0.000 0.450 99 T N 3.064 117.707 114.554 0.149 0.000 2.767 99 T HA 0.337 4.682 4.350 -0.009 0.000 0.288 99 T C -0.621 174.142 174.700 0.105 0.000 0.963 99 T CA -0.202 61.992 62.100 0.157 0.000 1.019 99 T CB 0.891 69.865 68.868 0.178 0.000 0.923 99 T HN 0.437 nan 8.240 nan 0.000 0.468 100 T N 4.407 119.020 114.554 0.097 0.000 2.881 100 T HA 0.333 4.678 4.350 -0.009 0.000 0.291 100 T C -0.294 174.438 174.700 0.053 0.000 0.990 100 T CA -0.849 61.289 62.100 0.064 0.000 0.976 100 T CB 1.405 70.309 68.868 0.060 0.000 0.970 100 T HN 0.498 nan 8.240 nan 0.000 0.438 101 Q N 1.488 121.305 119.800 0.029 0.000 2.259 101 Q HA 0.766 5.101 4.340 -0.009 0.000 0.246 101 Q C -0.337 175.681 176.000 0.030 0.000 0.920 101 Q CA -0.776 55.039 55.803 0.021 0.000 0.895 101 Q CB 1.468 30.199 28.738 -0.012 0.000 1.220 101 Q HN 0.807 nan 8.270 nan 0.000 0.439 102 A N 2.369 125.212 122.820 0.038 0.000 2.599 102 A HA 0.588 4.903 4.320 -0.009 0.000 0.290 102 A C -1.562 176.043 177.584 0.035 0.000 1.101 102 A CA -0.917 51.141 52.037 0.035 0.000 0.674 102 A CB 1.586 20.611 19.000 0.042 0.000 1.277 102 A HN 0.713 nan 8.150 nan 0.000 0.419 103 N N 1.178 119.893 118.700 0.024 0.000 2.540 103 N HA 0.448 5.183 4.740 -0.009 0.000 0.275 103 N C -1.410 174.096 175.510 -0.007 0.000 1.053 103 N CA -0.217 52.837 53.050 0.007 0.000 0.876 103 N CB 1.632 40.117 38.487 -0.003 0.000 1.284 103 N HN 0.603 nan 8.380 nan 0.000 0.518 104 K N 0.644 121.038 120.400 -0.011 0.000 2.522 104 K HA 0.374 4.689 4.320 -0.009 0.000 0.275 104 K C -1.090 175.482 176.600 -0.046 0.000 1.006 104 K CA -0.800 55.487 56.287 0.000 0.000 0.890 104 K CB 1.686 34.234 32.500 0.079 0.000 1.475 104 K HN 0.398 nan 8.250 nan 0.000 0.441 105 H N 1.016 120.111 119.070 0.042 0.000 2.732 105 H HA 0.202 4.753 4.556 -0.009 0.000 0.351 105 H C 0.060 175.393 175.328 0.007 0.000 1.090 105 H CA -0.137 55.928 56.048 0.029 0.000 1.431 105 H CB 0.292 30.067 29.762 0.022 0.000 1.447 105 H HN 0.376 nan 8.280 nan 0.000 0.582 106 I N 0.402 121.023 120.570 0.086 0.000 2.607 106 I HA 0.520 4.685 4.170 -0.009 0.000 0.305 106 I C -0.699 175.318 176.117 -0.168 0.000 0.995 106 I CA -0.818 60.448 61.300 -0.057 0.000 1.148 106 I CB 1.552 39.558 38.000 0.009 0.000 1.323 106 I HN 0.400 nan 8.210 nan 0.000 0.461 107 I N 6.045 126.381 120.570 -0.390 0.000 2.418 107 I HA 0.487 4.652 4.170 -0.009 0.000 0.287 107 I C -0.451 175.387 176.117 -0.464 0.000 1.008 107 I CA -0.912 60.198 61.300 -0.316 0.000 1.104 107 I CB 1.907 39.768 38.000 -0.232 0.000 1.264 107 I HN 0.565 nan 8.210 nan 0.000 0.438 108 V N 2.662 122.410 119.914 -0.277 0.000 2.914 108 V HA 0.925 5.040 4.120 -0.009 0.000 0.314 108 V C -0.114 175.924 176.094 -0.093 0.000 1.084 108 V CA -0.733 61.419 62.300 -0.246 0.000 0.963 108 V CB 1.745 33.410 31.823 -0.263 0.000 1.025 108 V HN 0.743 nan 8.190 nan 0.000 0.432 109 A N 1.931 124.734 122.820 -0.027 0.000 2.309 109 A HA 0.764 5.079 4.320 -0.009 0.000 0.298 109 A C -0.107 177.412 177.584 -0.108 0.000 1.165 109 A CA -0.309 51.742 52.037 0.023 0.000 0.821 109 A CB 0.483 19.553 19.000 0.117 0.000 1.102 109 A HN 1.180 nan 8.150 nan 0.000 0.500 110 c N 1.529 120.042 118.600 -0.145 0.000 2.507 110 c HA 0.866 5.431 4.570 -0.009 0.000 0.319 110 c C -0.174 173.628 174.090 -0.481 0.000 1.208 110 c CA -0.376 55.655 56.329 -0.496 0.000 1.619 110 c CB 0.723 42.673 42.510 -0.933 0.000 2.230 110 c HN 1.018 nan 8.230 nan 0.000 0.492 111 E N 1.321 121.249 120.200 -0.453 0.000 2.401 111 E HA 0.626 4.971 4.350 -0.009 0.000 0.280 111 E C -0.348 176.251 176.600 -0.003 0.000 1.039 111 E CA -0.286 56.061 56.400 -0.089 0.000 0.814 111 E CB 1.187 30.884 29.700 -0.007 0.000 1.275 111 E HN 1.572 nan 8.360 nan 0.000 0.448 112 G N 1.169 110.057 108.800 0.148 0.000 2.685 112 G HA2 -0.177 3.777 3.960 -0.009 0.000 0.387 112 G HA3 -0.177 3.777 3.960 -0.009 0.000 0.387 112 G C -1.221 173.764 174.900 0.142 0.000 1.324 112 G CA -0.310 44.853 45.100 0.105 0.000 0.878 112 G HN 0.878 nan 8.290 nan 0.000 0.527 113 N N 0.974 119.721 118.700 0.079 0.000 2.540 113 N HA 0.571 5.306 4.740 -0.009 0.000 0.275 113 N C -1.783 173.751 175.510 0.041 0.000 1.053 113 N CA -1.159 51.929 53.050 0.064 0.000 0.876 113 N CB 1.333 39.844 38.487 0.040 0.000 1.284 113 N HN 0.687 nan 8.380 nan 0.000 0.518 114 P HA 0.024 nan 4.420 nan 0.000 0.272 114 P C -1.215 176.135 177.300 0.083 0.000 1.230 114 P CA -0.082 63.049 63.100 0.053 0.000 0.788 114 P CB 0.706 32.423 31.700 0.029 0.000 0.949 115 Y N 2.527 122.791 120.300 -0.060 0.000 2.585 115 Y HA 0.343 4.888 4.550 -0.008 0.000 0.354 115 Y C 0.118 175.947 175.900 -0.118 0.000 1.024 115 Y CA -0.266 57.784 58.100 -0.084 0.000 1.321 115 Y CB -0.303 38.100 38.460 -0.096 0.000 1.151 115 Y HN 0.251 nan 8.280 nan 0.000 0.525 116 V N 3.903 123.632 119.914 -0.309 0.000 3.160 116 V HA 0.748 4.863 4.120 -0.009 0.000 0.310 116 V C -2.982 172.854 176.094 -0.430 0.000 1.181 116 V CA -3.338 58.776 62.300 -0.309 0.000 1.047 116 V CB 1.999 33.724 31.823 -0.164 0.000 1.068 116 V HN 0.435 nan 8.190 nan 0.000 0.441 117 P HA 0.284 nan 4.420 nan 0.000 0.268 117 P C 0.397 177.319 177.300 -0.630 0.000 1.204 117 P CA 0.351 62.994 63.100 -0.761 0.000 0.768 117 P CB 0.955 31.826 31.700 -1.382 0.000 0.842 118 V N -0.358 119.355 119.914 -0.334 0.000 3.398 118 V HA 0.413 4.527 4.120 -0.009 0.000 0.298 118 V C -0.141 176.096 176.094 0.239 0.000 1.496 118 V CA 0.160 62.451 62.300 -0.015 0.000 1.044 118 V CB -0.843 30.975 31.823 -0.008 0.000 0.880 118 V HN 0.627 nan 8.190 nan 0.000 0.443 119 H N -0.354 118.789 119.070 0.120 0.000 3.112 119 H HA 0.545 5.095 4.556 -0.009 0.000 0.347 119 H C -2.181 173.303 175.328 0.260 0.000 1.188 119 H CA -0.766 55.432 56.048 0.250 0.000 1.240 119 H CB 1.718 31.540 29.762 0.099 0.000 1.920 119 H HN 0.119 nan 8.280 nan 0.000 0.535 120 F N 4.507 124.158 119.950 -0.499 0.000 2.391 120 F HA 0.246 4.768 4.527 -0.007 0.000 0.359 120 F C 0.459 175.734 175.800 -0.875 0.000 1.122 120 F CA -0.193 57.451 58.000 -0.594 0.000 1.120 120 F CB 1.013 39.424 39.000 -0.982 0.000 1.142 120 F HN 0.793 nan 8.300 nan 0.000 0.483 121 D N 3.473 123.384 120.400 -0.815 0.000 2.201 121 D HA 0.380 5.014 4.640 -0.009 0.000 0.209 121 D C -0.162 176.004 176.300 -0.224 0.000 0.961 121 D CA 1.213 54.992 54.000 -0.369 0.000 0.861 121 D CB 0.468 41.188 40.800 -0.133 0.000 0.997 121 D HN 0.605 nan 8.370 nan 0.000 0.486 122 A N -1.199 121.364 122.820 -0.427 0.000 2.490 122 A HA 0.547 4.861 4.320 -0.009 0.000 0.292 122 A C -1.421 176.052 177.584 -0.185 0.000 1.047 122 A CA -0.303 51.654 52.037 -0.133 0.000 0.632 122 A CB 0.573 19.538 19.000 -0.059 0.000 1.323 122 A HN 0.143 nan 8.150 nan 0.000 0.448 123 S N -0.391 115.354 115.700 0.075 0.000 2.500 123 S HA 0.866 5.331 4.470 -0.009 0.000 0.301 123 S C -0.126 174.521 174.600 0.077 0.000 1.092 123 S CA 0.037 58.296 58.200 0.099 0.000 1.030 123 S CB 1.021 64.349 63.200 0.212 0.000 1.031 123 S HN 2.286 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.968 119.914 0.091 0.000 2.409 124 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 124 V CA 0.000 62.353 62.300 0.088 0.000 1.235 124 V CB 0.000 31.840 31.823 0.028 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556