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 1o0n_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 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.014 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 1.845 122.056 120.200 0.019 0.000 2.452 2 E HA -0.007 4.337 4.350 -0.009 0.000 0.261 2 E C -0.261 176.358 176.600 0.031 0.000 0.987 2 E CA 0.216 56.630 56.400 0.024 0.000 0.926 2 E CB 0.619 30.333 29.700 0.022 0.000 0.934 2 E HN 0.526 nan 8.360 nan 0.000 0.452 3 T N 1.375 115.950 114.554 0.035 0.000 2.828 3 T HA 0.334 4.679 4.350 -0.009 0.000 0.290 3 T C 1.167 175.901 174.700 0.056 0.000 1.019 3 T CA -0.218 61.906 62.100 0.040 0.000 1.031 3 T CB 1.555 70.445 68.868 0.038 0.000 1.001 3 T HN 0.523 nan 8.240 nan 0.000 0.531 4 A N 1.413 124.268 122.820 0.059 0.000 1.933 4 A HA 0.209 4.523 4.320 -0.009 0.000 0.218 4 A C 2.645 180.300 177.584 0.119 0.000 1.175 4 A CA 1.654 53.742 52.037 0.086 0.000 0.628 4 A CB -1.498 17.543 19.000 0.069 0.000 0.814 4 A HN 1.235 nan 8.150 nan 0.000 0.444 5 A N -0.115 122.754 122.820 0.082 0.000 1.902 5 A HA 0.168 4.483 4.320 -0.009 0.000 0.217 5 A C 2.489 180.165 177.584 0.153 0.000 1.181 5 A CA 2.040 54.132 52.037 0.093 0.000 0.623 5 A CB -0.958 18.064 19.000 0.036 0.000 0.818 5 A HN 1.028 nan 8.150 nan 0.000 0.443 6 A N -0.301 122.582 122.820 0.106 0.000 1.930 6 A HA -0.136 4.178 4.320 -0.009 0.000 0.217 6 A C 2.123 179.763 177.584 0.093 0.000 1.175 6 A CA 1.914 54.006 52.037 0.092 0.000 0.627 6 A CB -0.422 18.612 19.000 0.057 0.000 0.815 6 A HN 0.554 nan 8.150 nan 0.000 0.443 7 K N -1.451 119.007 120.400 0.096 0.000 2.097 7 K HA -0.153 4.162 4.320 -0.009 0.000 0.206 7 K C 1.768 178.409 176.600 0.067 0.000 1.049 7 K CA 1.548 57.872 56.287 0.061 0.000 0.933 7 K CB -0.325 32.216 32.500 0.069 0.000 0.717 7 K HN 0.410 nan 8.250 nan 0.000 0.442 8 F N 2.188 122.168 119.950 0.050 0.000 2.134 8 F HA -0.163 4.360 4.527 -0.008 0.000 0.299 8 F C 1.840 177.690 175.800 0.083 0.000 1.097 8 F CA 1.703 59.779 58.000 0.126 0.000 1.264 8 F CB 0.031 39.116 39.000 0.142 0.000 1.001 8 F HN 0.119 nan 8.300 nan 0.000 0.479 9 E N -0.138 120.181 120.200 0.198 0.000 2.106 9 E HA -0.248 4.097 4.350 -0.009 0.000 0.192 9 E C 2.311 178.896 176.600 -0.026 0.000 0.984 9 E CA 1.066 57.526 56.400 0.100 0.000 0.806 9 E CB -0.269 29.520 29.700 0.149 0.000 0.750 9 E HN 0.413 nan 8.360 nan 0.000 0.458 10 R N 1.015 121.489 120.500 -0.042 0.000 2.075 10 R HA -0.150 4.184 4.340 -0.009 0.000 0.232 10 R C 2.102 178.315 176.300 -0.144 0.000 1.126 10 R CA 1.500 57.563 56.100 -0.060 0.000 0.963 10 R CB 0.107 30.379 30.300 -0.047 0.000 0.858 10 R HN 0.173 nan 8.270 nan 0.000 0.435 11 Q N -1.482 118.096 119.800 -0.370 0.000 2.212 11 Q HA -0.050 4.285 4.340 -0.009 0.000 0.199 11 Q C 0.961 176.312 176.000 -1.083 0.000 0.950 11 Q CA 0.771 56.134 55.803 -0.733 0.000 0.863 11 Q CB 0.471 28.578 28.738 -1.052 0.000 0.944 11 Q HN 0.580 nan 8.270 nan 0.000 0.465 12 H N -1.737 116.994 119.070 -0.565 0.000 3.170 12 H HA 0.267 4.818 4.556 -0.009 0.000 0.264 12 H C 0.081 175.236 175.328 -0.289 0.000 1.113 12 H CA 0.034 55.678 56.048 -0.672 0.000 1.194 12 H CB 0.886 29.998 29.762 -1.084 0.000 1.553 12 H HN 0.090 nan 8.280 nan 0.000 0.538 13 M N 1.301 120.889 119.600 -0.019 0.000 2.180 13 M HA 0.225 4.699 4.480 -0.009 0.000 0.350 13 M C -0.595 175.806 176.300 0.168 0.000 1.125 13 M CA -0.248 55.111 55.300 0.099 0.000 1.031 13 M CB 1.607 34.272 32.600 0.108 0.000 1.623 13 M HN 0.005 nan 8.290 nan 0.000 0.451 14 D N 0.732 121.243 120.400 0.186 0.000 2.978 14 D HA 0.286 4.921 4.640 -0.009 0.000 0.268 14 D C 0.274 176.724 176.300 0.250 0.000 1.252 14 D CA 0.048 54.163 54.000 0.191 0.000 0.771 14 D CB 0.750 41.671 40.800 0.201 0.000 1.361 14 D HN 0.423 nan 8.370 nan 0.000 0.558 15 S N -0.524 115.271 115.700 0.159 0.000 2.382 15 S HA -0.194 4.270 4.470 -0.009 0.000 0.228 15 S C 2.143 176.801 174.600 0.097 0.000 1.027 15 S CA 1.233 59.515 58.200 0.137 0.000 0.991 15 S CB -0.206 63.052 63.200 0.096 0.000 0.823 15 S HN 0.644 nan 8.310 nan 0.000 0.469 16 S N 2.308 118.049 115.700 0.068 0.000 2.435 16 S HA -0.236 4.228 4.470 -0.009 0.000 0.250 16 S C 1.362 175.956 174.600 -0.010 0.000 1.065 16 S CA 1.670 59.885 58.200 0.025 0.000 1.243 16 S CB -2.017 61.192 63.200 0.015 0.000 1.158 16 S HN 0.682 nan 8.310 nan 0.000 0.430 17 T N 0.106 114.628 114.554 -0.054 0.000 2.813 17 T HA 0.497 4.842 4.350 -0.009 0.000 0.297 17 T C 1.310 175.885 174.700 -0.209 0.000 1.036 17 T CA -0.093 61.905 62.100 -0.171 0.000 1.044 17 T CB 1.262 69.944 68.868 -0.309 0.000 0.993 17 T HN 0.609 nan 8.240 nan 0.000 0.535 18 S N 0.322 115.898 115.700 -0.207 0.000 2.456 18 S HA 0.485 4.949 4.470 -0.009 0.000 0.224 18 S C 0.965 175.443 174.600 -0.204 0.000 1.035 18 S CA 0.009 58.128 58.200 -0.135 0.000 0.940 18 S CB -0.338 62.813 63.200 -0.081 0.000 0.799 18 S HN 1.182 nan 8.310 nan 0.000 0.508 19 A N 1.051 123.658 122.820 -0.355 0.000 3.423 19 A HA 0.951 5.266 4.320 -0.009 0.000 0.226 19 A C 1.214 178.400 177.584 -0.663 0.000 1.055 19 A CA -0.181 51.648 52.037 -0.347 0.000 0.786 19 A CB -0.240 18.652 19.000 -0.181 0.000 1.400 19 A HN 0.556 nan 8.150 nan 0.000 0.673 20 A N -1.357 121.180 122.820 -0.471 0.000 1.935 20 A HA 0.412 4.727 4.320 -0.009 0.000 0.211 20 A C 1.623 178.828 177.584 -0.632 0.000 1.388 20 A CA 3.022 54.616 52.037 -0.738 0.000 0.600 20 A CB -0.849 17.909 19.000 -0.404 0.000 1.011 20 A HN 2.170 nan 8.150 nan 0.000 0.481 21 S N -4.271 111.258 115.700 -0.286 0.000 7.368 21 S HA 0.048 4.513 4.470 -0.009 0.000 0.041 21 S C 0.099 174.677 174.600 -0.037 0.000 1.524 21 S CA 1.056 59.187 58.200 -0.114 0.000 0.960 21 S CB -1.259 61.944 63.200 0.005 0.000 0.891 21 S HN 1.847 nan 8.310 nan 0.000 0.539 22 S N 1.127 116.844 115.700 0.029 0.000 2.740 22 S HA 0.653 5.117 4.470 -0.009 0.000 0.300 22 S C 0.953 175.595 174.600 0.070 0.000 1.147 22 S CA 0.547 58.769 58.200 0.037 0.000 0.871 22 S CB 1.095 64.317 63.200 0.037 0.000 1.173 22 S HN 1.320 nan 8.310 nan 0.000 0.510 23 S N 0.440 116.174 115.700 0.057 0.000 2.507 23 S HA -0.036 4.429 4.470 -0.009 0.000 0.235 23 S C 0.713 175.367 174.600 0.091 0.000 0.988 23 S CA 0.648 58.889 58.200 0.069 0.000 0.944 23 S CB -0.798 62.431 63.200 0.049 0.000 0.762 23 S HN 0.677 nan 8.310 nan 0.000 0.526 24 N N 0.021 118.772 118.700 0.085 0.000 2.236 24 N HA 0.129 4.864 4.740 -0.009 0.000 0.196 24 N C 0.795 176.346 175.510 0.068 0.000 1.114 24 N CA 0.062 53.155 53.050 0.071 0.000 0.859 24 N CB -0.176 38.334 38.487 0.038 0.000 0.982 24 N HN 0.544 nan 8.380 nan 0.000 0.493 25 Y N 1.558 121.846 120.300 -0.019 0.000 2.081 25 Y HA -0.336 4.208 4.550 -0.009 0.000 0.280 25 Y C 2.323 178.179 175.900 -0.074 0.000 1.163 25 Y CA 1.669 59.733 58.100 -0.059 0.000 1.135 25 Y CB -0.443 37.982 38.460 -0.059 0.000 0.970 25 Y HN 0.039 nan 8.280 nan 0.000 0.498 26 c N 0.924 119.550 118.600 0.043 0.000 2.446 26 c HA -0.175 4.390 4.570 -0.009 0.000 0.277 26 c C 2.529 176.540 174.090 -0.131 0.000 1.275 26 c CA 1.256 57.545 56.329 -0.066 0.000 1.727 26 c CB -1.347 41.227 42.510 0.107 0.000 2.010 26 c HN 0.653 nan 8.230 nan 0.000 0.486 27 N N 0.571 119.291 118.700 0.034 0.000 2.149 27 N HA -0.194 4.540 4.740 -0.009 0.000 0.188 27 N C 1.798 177.290 175.510 -0.029 0.000 1.019 27 N CA 1.323 54.433 53.050 0.099 0.000 0.857 27 N CB -0.615 37.938 38.487 0.110 0.000 0.997 27 N HN 0.713 nan 8.380 nan 0.000 0.426 28 Q N -0.266 119.463 119.800 -0.118 0.000 2.096 28 Q HA 0.018 4.352 4.340 -0.009 0.000 0.197 28 Q C 1.832 177.674 176.000 -0.264 0.000 0.964 28 Q CA 0.787 56.489 55.803 -0.167 0.000 0.838 28 Q CB 0.132 28.766 28.738 -0.175 0.000 0.906 28 Q HN 0.140 nan 8.270 nan 0.000 0.444 29 M N -0.095 119.226 119.600 -0.465 0.000 2.132 29 M HA -0.102 4.372 4.480 -0.009 0.000 0.263 29 M C 2.108 178.244 176.300 -0.273 0.000 1.065 29 M CA 1.169 56.119 55.300 -0.583 0.000 1.122 29 M CB -0.676 31.189 32.600 -1.226 0.000 1.365 29 M HN 0.349 nan 8.290 nan 0.000 0.411 30 M N -0.161 119.315 119.600 -0.207 0.000 2.267 30 M HA -0.183 4.291 4.480 -0.009 0.000 0.263 30 M C 2.001 178.262 176.300 -0.066 0.000 1.063 30 M CA 1.395 56.609 55.300 -0.143 0.000 1.090 30 M CB -1.232 31.111 32.600 -0.428 0.000 1.392 30 M HN 0.296 nan 8.290 nan 0.000 0.422 31 K N -0.064 120.296 120.400 -0.066 0.000 2.021 31 K HA -0.030 4.285 4.320 -0.009 0.000 0.205 31 K C 2.036 178.609 176.600 -0.044 0.000 1.047 31 K CA 1.308 57.579 56.287 -0.027 0.000 0.943 31 K CB 0.164 32.649 32.500 -0.024 0.000 0.725 31 K HN 0.111 nan 8.250 nan 0.000 0.439 32 S N 0.885 116.534 115.700 -0.085 0.000 2.419 32 S HA -0.043 4.421 4.470 -0.009 0.000 0.235 32 S C 1.375 175.940 174.600 -0.059 0.000 1.019 32 S CA 0.946 59.097 58.200 -0.082 0.000 0.982 32 S CB -0.076 63.048 63.200 -0.127 0.000 0.789 32 S HN 0.260 nan 8.310 nan 0.000 0.490 33 R N 1.443 121.915 120.500 -0.047 0.000 2.388 33 R HA 0.259 4.593 4.340 -0.009 0.000 0.247 33 R C -0.146 176.140 176.300 -0.024 0.000 0.931 33 R CA -0.187 55.901 56.100 -0.020 0.000 1.082 33 R CB -0.849 29.474 30.300 0.038 0.000 1.135 33 R HN 0.273 nan 8.270 nan 0.000 0.525 34 N N 0.740 119.429 118.700 -0.017 0.000 2.735 34 N HA -0.177 4.557 4.740 -0.009 0.000 0.248 34 N C 0.009 175.516 175.510 -0.005 0.000 1.083 34 N CA 0.588 53.635 53.050 -0.005 0.000 0.703 34 N CB -1.468 37.016 38.487 -0.006 0.000 1.005 34 N HN 0.309 nan 8.380 nan 0.000 0.550 35 L N -0.401 120.818 121.223 -0.007 0.000 2.741 35 L HA 0.169 4.503 4.340 -0.009 0.000 0.237 35 L C 1.353 178.258 176.870 0.060 0.000 1.178 35 L CA 0.793 55.627 54.840 -0.010 0.000 0.973 35 L CB 0.143 42.160 42.059 -0.071 0.000 1.255 35 L HN 0.306 nan 8.230 nan 0.000 0.498 36 T N -6.301 108.310 114.554 0.095 0.000 3.328 36 T HA 0.069 4.413 4.350 -0.009 0.000 0.305 36 T C 1.367 176.199 174.700 0.220 0.000 0.939 36 T CA -0.423 61.788 62.100 0.185 0.000 0.950 36 T CB 0.366 69.364 68.868 0.216 0.000 1.182 36 T HN -0.130 nan 8.240 nan 0.000 0.545 37 K N 2.737 123.218 120.400 0.135 0.000 1.973 37 K HA -0.112 4.203 4.320 -0.009 0.000 0.210 37 K C 1.640 178.348 176.600 0.180 0.000 1.045 37 K CA 2.435 58.805 56.287 0.139 0.000 0.937 37 K CB -0.350 32.189 32.500 0.066 0.000 0.721 37 K HN 0.653 nan 8.250 nan 0.000 0.438 38 D N 0.017 120.434 120.400 0.028 0.000 2.277 38 D HA -0.062 4.572 4.640 -0.009 0.000 0.209 38 D C 0.797 176.781 176.300 -0.527 0.000 0.970 38 D CA 0.201 54.126 54.000 -0.125 0.000 0.874 38 D CB 0.274 41.017 40.800 -0.094 0.000 0.982 38 D HN 0.301 nan 8.370 nan 0.000 0.504 39 R N -1.159 119.121 120.500 -0.367 0.000 2.733 39 R HA 0.522 4.856 4.340 -0.009 0.000 0.272 39 R C -1.461 174.799 176.300 -0.067 0.000 1.029 39 R CA -0.856 54.976 56.100 -0.446 0.000 0.888 39 R CB 0.676 30.808 30.300 -0.280 0.000 1.251 39 R HN -0.105 nan 8.270 nan 0.000 0.464 40 c N 1.751 120.367 118.600 0.027 0.000 2.349 40 c HA 0.280 4.844 4.570 -0.009 0.000 0.348 40 c C 0.460 174.629 174.090 0.131 0.000 1.223 40 c CA -0.404 56.014 56.329 0.148 0.000 1.746 40 c CB -0.383 42.180 42.510 0.090 0.000 2.360 40 c HN 0.681 nan 8.230 nan 0.000 0.533 41 K N 4.701 125.207 120.400 0.177 0.000 2.402 41 K HA 0.084 4.398 4.320 -0.009 0.000 0.285 41 K C -1.593 175.138 176.600 0.218 0.000 1.054 41 K CA -0.817 55.541 56.287 0.119 0.000 1.001 41 K CB 0.756 33.281 32.500 0.041 0.000 0.946 41 K HN 0.348 nan 8.250 nan 0.000 0.473 42 P HA -0.150 nan 4.420 nan 0.000 0.215 42 P C -0.529 176.874 177.300 0.173 0.000 1.157 42 P CA 0.731 63.912 63.100 0.134 0.000 0.868 42 P CB 0.302 32.040 31.700 0.063 0.000 0.788 43 V N -0.683 119.290 119.914 0.098 0.000 2.638 43 V HA 0.516 4.630 4.120 -0.009 0.000 0.306 43 V C -0.691 175.377 176.094 -0.043 0.000 1.052 43 V CA -0.560 61.770 62.300 0.050 0.000 0.885 43 V CB 1.737 33.583 31.823 0.037 0.000 0.999 43 V HN -0.038 nan 8.190 nan 0.000 0.424 44 N N 1.542 120.165 118.700 -0.128 0.000 2.452 44 N HA 0.545 5.280 4.740 -0.009 0.000 0.277 44 N C -1.137 174.117 175.510 -0.427 0.000 1.078 44 N CA -0.251 52.615 53.050 -0.306 0.000 0.947 44 N CB 2.326 40.555 38.487 -0.430 0.000 1.655 44 N HN 0.617 nan 8.380 nan 0.000 0.490 45 T N 2.627 116.821 114.554 -0.599 0.000 2.824 45 T HA 0.529 4.873 4.350 -0.009 0.000 0.280 45 T C -0.969 173.286 174.700 -0.742 0.000 0.995 45 T CA -0.116 61.584 62.100 -0.667 0.000 1.009 45 T CB 0.275 68.525 68.868 -1.031 0.000 0.955 45 T HN 0.243 nan 8.240 nan 0.000 0.452 46 F N 1.632 121.412 119.950 -0.284 0.000 2.469 46 F HA 0.572 5.093 4.527 -0.010 0.000 0.332 46 F C -0.012 175.522 175.800 -0.443 0.000 1.103 46 F CA -0.988 56.854 58.000 -0.262 0.000 0.979 46 F CB 1.524 40.490 39.000 -0.057 0.000 1.137 46 F HN 0.181 nan 8.300 nan 0.000 0.463 47 V N 3.665 123.482 119.914 -0.163 0.000 2.435 47 V HA 0.226 4.340 4.120 -0.009 0.000 0.290 47 V C 0.312 176.286 176.094 -0.199 0.000 1.030 47 V CA -0.661 61.525 62.300 -0.191 0.000 0.881 47 V CB 1.269 33.119 31.823 0.046 0.000 0.983 47 V HN 0.744 nan 8.190 nan 0.000 0.445 48 H N 1.147 120.269 119.070 0.087 0.000 2.551 48 H HA 0.280 4.830 4.556 -0.010 0.000 0.271 48 H C 0.639 175.998 175.328 0.051 0.000 0.984 48 H CA -0.172 55.909 56.048 0.056 0.000 1.164 48 H CB 0.543 30.311 29.762 0.009 0.000 1.437 48 H HN 0.585 nan 8.280 nan 0.000 0.550 49 E N 1.424 121.703 120.200 0.132 0.000 2.369 49 E HA 0.085 4.430 4.350 -0.009 0.000 0.255 49 E C 0.704 177.363 176.600 0.099 0.000 1.172 49 E CA -0.220 56.242 56.400 0.102 0.000 0.932 49 E CB 0.888 30.637 29.700 0.082 0.000 1.040 49 E HN 0.240 nan 8.360 nan 0.000 0.454 50 S N 0.184 115.931 115.700 0.079 0.000 2.579 50 S HA -0.016 4.449 4.470 -0.009 0.000 0.275 50 S C 1.155 175.803 174.600 0.081 0.000 1.345 50 S CA -0.611 57.632 58.200 0.073 0.000 1.031 50 S CB 0.573 63.806 63.200 0.055 0.000 0.892 50 S HN 0.489 nan 8.310 nan 0.000 0.529 51 L N 2.410 123.682 121.223 0.083 0.000 2.079 51 L HA 0.010 4.344 4.340 -0.009 0.000 0.210 51 L C 2.567 179.475 176.870 0.065 0.000 1.081 51 L CA 2.354 57.249 54.840 0.092 0.000 0.752 51 L CB -1.571 40.539 42.059 0.086 0.000 0.896 51 L HN 0.957 nan 8.230 nan 0.000 0.433 52 A N -0.792 122.057 122.820 0.048 0.000 1.883 52 A HA -0.241 4.073 4.320 -0.009 0.000 0.217 52 A C 2.018 179.618 177.584 0.027 0.000 1.186 52 A CA 1.996 54.052 52.037 0.032 0.000 0.624 52 A CB -0.883 18.135 19.000 0.029 0.000 0.822 52 A HN 0.513 nan 8.150 nan 0.000 0.444 53 D N -0.516 119.907 120.400 0.039 0.000 2.144 53 D HA -0.082 4.553 4.640 -0.009 0.000 0.199 53 D C 2.035 178.353 176.300 0.030 0.000 0.984 53 D CA 1.324 55.345 54.000 0.036 0.000 0.834 53 D CB -0.307 40.521 40.800 0.047 0.000 0.955 53 D HN 0.217 nan 8.370 nan 0.000 0.465 54 V N 0.587 120.532 119.914 0.052 0.000 2.358 54 V HA -0.214 3.900 4.120 -0.009 0.000 0.246 54 V C 2.367 178.451 176.094 -0.017 0.000 1.047 54 V CA 1.453 63.788 62.300 0.057 0.000 1.035 54 V CB -0.486 31.429 31.823 0.154 0.000 0.658 54 V HN 0.190 nan 8.190 nan 0.000 0.452 55 Q N -0.112 119.675 119.800 -0.023 0.000 2.170 55 Q HA -0.131 4.203 4.340 -0.009 0.000 0.203 55 Q C 2.335 178.276 176.000 -0.099 0.000 0.976 55 Q CA 1.538 57.292 55.803 -0.082 0.000 0.858 55 Q CB -0.376 28.334 28.738 -0.046 0.000 0.907 55 Q HN 0.676 nan 8.270 nan 0.000 0.433 56 A N 0.267 123.051 122.820 -0.061 0.000 2.070 56 A HA -0.101 4.213 4.320 -0.009 0.000 0.220 56 A C 2.185 179.699 177.584 -0.117 0.000 1.159 56 A CA 0.848 52.846 52.037 -0.065 0.000 0.656 56 A CB -0.390 18.598 19.000 -0.022 0.000 0.800 56 A HN 0.212 nan 8.150 nan 0.000 0.453 57 V N -0.932 118.905 119.914 -0.128 0.000 2.568 57 V HA -0.305 3.810 4.120 -0.009 0.000 0.253 57 V C 2.272 178.214 176.094 -0.253 0.000 1.072 57 V CA 1.782 63.983 62.300 -0.164 0.000 1.084 57 V CB -1.159 30.596 31.823 -0.112 0.000 0.676 57 V HN 0.713 nan 8.190 nan 0.000 0.469 58 c N -0.173 118.221 118.600 -0.343 0.000 2.466 58 c HA -0.010 4.554 4.570 -0.009 0.000 0.283 58 c C 2.282 175.953 174.090 -0.697 0.000 1.472 58 c CA 0.902 56.838 56.329 -0.655 0.000 1.765 58 c CB -1.383 40.824 42.510 -0.504 0.000 1.724 58 c HN 0.545 nan 8.230 nan 0.000 0.560 59 S N -0.584 114.905 115.700 -0.351 0.000 2.663 59 S HA 0.139 4.604 4.470 -0.009 0.000 0.243 59 S C 0.737 175.264 174.600 -0.121 0.000 1.009 59 S CA -0.159 57.926 58.200 -0.190 0.000 0.988 59 S CB 0.265 63.415 63.200 -0.084 0.000 0.896 59 S HN 0.680 nan 8.310 nan 0.000 0.502 60 Q N 1.278 120.951 119.800 -0.211 0.000 3.071 60 Q HA 0.357 4.691 4.340 -0.009 0.000 0.204 60 Q C 0.028 175.927 176.000 -0.168 0.000 1.165 60 Q CA -0.655 54.843 55.803 -0.508 0.000 0.372 60 Q CB 0.301 28.447 28.738 -0.987 0.000 5.650 60 Q HN 0.046 nan 8.270 nan 0.000 0.309 61 K N 2.391 122.621 120.400 -0.284 0.000 2.338 61 K HA 0.054 4.368 4.320 -0.009 0.000 0.290 61 K C -0.605 175.980 176.600 -0.026 0.000 1.069 61 K CA 0.060 56.366 56.287 0.030 0.000 0.941 61 K CB 0.032 32.580 32.500 0.080 0.000 1.023 61 K HN 0.363 nan 8.250 nan 0.000 0.477 62 N N 3.657 122.302 118.700 -0.091 0.000 2.475 62 N HA 0.097 4.831 4.740 -0.009 0.000 0.267 62 N C -0.767 174.566 175.510 -0.295 0.000 1.169 62 N CA -0.349 52.416 53.050 -0.474 0.000 0.947 62 N CB 0.704 38.993 38.487 -0.331 0.000 1.061 62 N HN 0.343 nan 8.380 nan 0.000 0.466 63 V N 0.198 119.904 119.914 -0.347 0.000 3.159 63 V HA 0.793 4.907 4.120 -0.009 0.000 0.308 63 V C -0.249 175.730 176.094 -0.192 0.000 1.190 63 V CA -1.186 60.994 62.300 -0.200 0.000 1.037 63 V CB 0.947 32.682 31.823 -0.145 0.000 1.060 63 V HN 0.705 nan 8.190 nan 0.000 0.437 64 A N 0.863 123.608 122.820 -0.126 0.000 2.386 64 A HA 0.637 4.951 4.320 -0.009 0.000 0.248 64 A C 0.397 177.927 177.584 -0.089 0.000 1.082 64 A CA 0.005 51.982 52.037 -0.101 0.000 0.789 64 A CB 0.042 19.000 19.000 -0.070 0.000 1.025 64 A HN 1.253 nan 8.150 nan 0.000 0.490 65 c N 0.475 119.030 118.600 -0.076 0.000 2.347 65 c HA 0.324 4.889 4.570 -0.009 0.000 0.366 65 c C 1.981 176.048 174.090 -0.038 0.000 1.241 65 c CA -0.614 55.682 56.329 -0.056 0.000 2.360 65 c CB 0.813 43.284 42.510 -0.065 0.000 2.290 65 c HN 1.024 nan 8.230 nan 0.000 0.587 66 K N 1.361 121.753 120.400 -0.013 0.000 2.147 66 K HA -0.146 4.168 4.320 -0.009 0.000 0.205 66 K C 1.244 177.833 176.600 -0.017 0.000 1.049 66 K CA 1.724 58.009 56.287 -0.002 0.000 0.936 66 K CB -0.192 32.328 32.500 0.034 0.000 0.722 66 K HN 0.732 nan 8.250 nan 0.000 0.446 67 N N -0.362 118.314 118.700 -0.040 0.000 2.398 67 N HA 0.003 4.738 4.740 -0.009 0.000 0.188 67 N C 0.967 176.452 175.510 -0.042 0.000 1.122 67 N CA 0.911 53.934 53.050 -0.046 0.000 0.866 67 N CB 0.569 39.011 38.487 -0.075 0.000 0.970 67 N HN 0.241 nan 8.380 nan 0.000 0.462 68 G N -0.898 107.878 108.800 -0.040 0.000 2.217 68 G HA2 -0.296 3.659 3.960 -0.009 0.000 0.246 68 G HA3 -0.296 3.659 3.960 -0.009 0.000 0.246 68 G C -0.167 174.707 174.900 -0.042 0.000 0.990 68 G CA 0.106 45.184 45.100 -0.037 0.000 0.627 68 G HN 0.486 nan 8.290 nan 0.000 0.522 69 Q N 0.442 120.212 119.800 -0.050 0.000 2.417 69 Q HA 0.449 4.784 4.340 -0.009 0.000 0.241 69 Q C 1.150 177.116 176.000 -0.057 0.000 1.008 69 Q CA 0.840 56.615 55.803 -0.048 0.000 0.901 69 Q CB 0.617 29.324 28.738 -0.053 0.000 1.259 69 Q HN 0.517 nan 8.270 nan 0.000 0.489 70 T N -2.176 112.347 114.554 -0.052 0.000 3.248 70 T HA 0.076 4.420 4.350 -0.009 0.000 0.271 70 T C 0.305 174.946 174.700 -0.098 0.000 1.005 70 T CA -0.577 61.475 62.100 -0.080 0.000 0.902 70 T CB -0.283 68.546 68.868 -0.065 0.000 1.102 70 T HN 0.603 nan 8.240 nan 0.000 0.548 71 N N 0.304 118.970 118.700 -0.058 0.000 2.380 71 N HA 0.159 4.894 4.740 -0.009 0.000 0.255 71 N C -0.451 175.040 175.510 -0.030 0.000 1.158 71 N CA -0.445 52.618 53.050 0.021 0.000 0.878 71 N CB -0.608 37.948 38.487 0.115 0.000 1.138 71 N HN 0.279 nan 8.380 nan 0.000 0.509 72 c N 0.643 119.111 118.600 -0.221 0.000 2.365 72 c HA 0.580 5.144 4.570 -0.009 0.000 0.349 72 c C -0.708 173.098 174.090 -0.472 0.000 1.191 72 c CA -0.289 55.928 56.329 -0.187 0.000 2.114 72 c CB -0.266 42.162 42.510 -0.136 0.000 2.367 72 c HN 0.424 nan 8.230 nan 0.000 0.530 73 Y N 0.842 121.071 120.300 -0.119 0.000 2.457 73 Y HA 0.463 5.007 4.550 -0.010 0.000 0.343 73 Y C -0.060 175.747 175.900 -0.155 0.000 0.994 73 Y CA -0.451 57.571 58.100 -0.130 0.000 1.031 73 Y CB 1.213 39.588 38.460 -0.141 0.000 1.246 73 Y HN 0.617 nan 8.280 nan 0.000 0.449 74 Q N 2.180 121.960 119.800 -0.033 0.000 2.271 74 Q HA 0.506 4.840 4.340 -0.009 0.000 0.258 74 Q C -0.578 175.381 176.000 -0.069 0.000 0.936 74 Q CA -0.861 54.908 55.803 -0.056 0.000 0.909 74 Q CB 1.226 29.925 28.738 -0.065 0.000 1.253 74 Q HN 0.783 nan 8.270 nan 0.000 0.440 75 S N 3.373 119.067 115.700 -0.011 0.000 2.549 75 S HA 0.039 4.503 4.470 -0.009 0.000 0.283 75 S C 0.376 175.084 174.600 0.179 0.000 1.320 75 S CA -0.352 57.854 58.200 0.011 0.000 1.058 75 S CB 0.332 63.570 63.200 0.064 0.000 0.882 75 S HN 0.670 nan 8.310 nan 0.000 0.498 76 Y N 2.491 122.879 120.300 0.147 0.000 2.242 76 Y HA 0.029 4.573 4.550 -0.009 0.000 0.291 76 Y C 1.716 177.775 175.900 0.266 0.000 1.137 76 Y CA 0.408 58.599 58.100 0.151 0.000 1.181 76 Y CB -0.810 37.703 38.460 0.090 0.000 0.989 76 Y HN 0.588 nan 8.280 nan 0.000 0.527 77 S N -0.464 115.439 115.700 0.337 0.000 2.687 77 S HA 0.373 4.838 4.470 -0.009 0.000 0.283 77 S C 0.296 174.843 174.600 -0.088 0.000 1.170 77 S CA -0.651 57.638 58.200 0.149 0.000 1.008 77 S CB 1.272 64.529 63.200 0.096 0.000 1.026 77 S HN 0.309 nan 8.310 nan 0.000 0.541 78 T N -0.115 114.254 114.554 -0.308 0.000 2.882 78 T HA 0.649 4.993 4.350 -0.009 0.000 0.287 78 T C -0.240 174.381 174.700 -0.132 0.000 1.014 78 T CA -0.570 61.284 62.100 -0.409 0.000 1.049 78 T CB 0.124 68.780 68.868 -0.353 0.000 1.001 78 T HN 0.480 nan 8.240 nan 0.000 0.525 79 M N 1.469 121.024 119.600 -0.076 0.000 2.572 79 M HA 0.390 4.864 4.480 -0.009 0.000 0.299 79 M C 0.015 176.325 176.300 0.017 0.000 1.205 79 M CA -0.932 54.367 55.300 -0.002 0.000 0.876 79 M CB 2.629 35.249 32.600 0.033 0.000 1.728 79 M HN 0.740 nan 8.290 nan 0.000 0.458 80 S N 3.182 118.910 115.700 0.047 0.000 2.481 80 S HA 0.597 5.061 4.470 -0.009 0.000 0.276 80 S C -0.636 174.005 174.600 0.068 0.000 1.247 80 S CA -0.563 57.689 58.200 0.086 0.000 1.053 80 S CB -0.340 62.938 63.200 0.131 0.000 0.925 80 S HN 0.557 nan 8.310 nan 0.000 0.491 81 I N 1.621 122.217 120.570 0.043 0.000 3.174 81 I HA 0.721 4.886 4.170 -0.009 0.000 0.313 81 I C -0.971 175.144 176.117 -0.002 0.000 1.155 81 I CA -0.850 60.393 61.300 -0.095 0.000 0.977 81 I CB 2.412 40.391 38.000 -0.035 0.000 1.248 81 I HN 0.335 nan 8.210 nan 0.000 0.453 82 T N 1.444 115.981 114.554 -0.028 0.000 2.881 82 T HA 0.352 4.696 4.350 -0.009 0.000 0.291 82 T C -1.239 173.515 174.700 0.090 0.000 0.990 82 T CA -0.420 61.740 62.100 0.100 0.000 0.976 82 T CB 1.190 70.172 68.868 0.191 0.000 0.970 82 T HN 0.506 nan 8.240 nan 0.000 0.438 83 D N 1.876 122.314 120.400 0.064 0.000 2.225 83 D HA 0.355 4.989 4.640 -0.009 0.000 0.248 83 D C -0.458 175.896 176.300 0.091 0.000 1.096 83 D CA -0.182 53.838 54.000 0.033 0.000 0.863 83 D CB 1.236 42.053 40.800 0.028 0.000 1.156 83 D HN 0.480 nan 8.370 nan 0.000 0.450 84 c N 3.136 121.774 118.600 0.062 0.000 2.281 84 c HA 0.507 5.071 4.570 -0.009 0.000 0.323 84 c C 0.478 174.653 174.090 0.142 0.000 1.270 84 c CA -0.772 55.615 56.329 0.098 0.000 1.559 84 c CB 0.128 42.626 42.510 -0.020 0.000 2.239 84 c HN 0.483 nan 8.230 nan 0.000 0.488 85 R N 2.348 122.994 120.500 0.243 0.000 2.513 85 R HA 0.346 4.680 4.340 -0.009 0.000 0.301 85 R C -0.291 176.168 176.300 0.265 0.000 0.968 85 R CA -0.320 55.920 56.100 0.233 0.000 0.872 85 R CB 1.130 31.502 30.300 0.120 0.000 1.177 85 R HN 0.893 nan 8.270 nan 0.000 0.444 86 E N 2.265 122.567 120.200 0.169 0.000 2.442 86 E HA -0.020 4.324 4.350 -0.009 0.000 0.262 86 E C -0.338 176.207 176.600 -0.092 0.000 1.004 86 E CA 0.064 56.350 56.400 -0.191 0.000 0.928 86 E CB 0.749 30.307 29.700 -0.236 0.000 0.937 86 E HN 0.640 nan 8.360 nan 0.000 0.446 87 T N 0.925 115.399 114.554 -0.133 0.000 2.788 87 T HA 0.252 4.596 4.350 -0.009 0.000 0.287 87 T C 1.246 175.913 174.700 -0.055 0.000 1.007 87 T CA -0.328 61.736 62.100 -0.060 0.000 1.005 87 T CB 1.408 70.244 68.868 -0.053 0.000 1.012 87 T HN 0.524 nan 8.240 nan 0.000 0.530 88 G N -0.019 108.764 108.800 -0.028 0.000 2.484 88 G HA2 -0.075 3.879 3.960 -0.009 0.000 0.218 88 G HA3 -0.075 3.879 3.960 -0.009 0.000 0.218 88 G C 1.494 176.378 174.900 -0.026 0.000 1.130 88 G CA 0.614 45.700 45.100 -0.022 0.000 0.784 88 G HN 0.945 nan 8.290 nan 0.000 0.543 89 S N -0.718 114.963 115.700 -0.032 0.000 2.540 89 S HA 0.296 4.761 4.470 -0.009 0.000 0.218 89 S C 1.081 175.656 174.600 -0.043 0.000 0.977 89 S CA 0.317 58.499 58.200 -0.030 0.000 0.918 89 S CB 0.170 63.356 63.200 -0.023 0.000 0.806 89 S HN 0.178 nan 8.310 nan 0.000 0.496 90 S N 2.024 117.683 115.700 -0.069 0.000 2.558 90 S HA 0.278 4.743 4.470 -0.009 0.000 0.288 90 S C -0.381 174.185 174.600 -0.057 0.000 1.318 90 S CA -0.155 57.988 58.200 -0.095 0.000 1.056 90 S CB 0.258 63.344 63.200 -0.190 0.000 0.853 90 S HN 0.598 nan 8.310 nan 0.000 0.505 91 K N 3.964 124.342 120.400 -0.037 0.000 2.619 91 K HA 0.161 4.475 4.320 -0.009 0.000 0.251 91 K C -1.420 175.203 176.600 0.038 0.000 0.987 91 K CA -0.744 55.548 56.287 0.009 0.000 0.844 91 K CB 0.817 33.318 32.500 0.002 0.000 1.237 91 K HN 0.712 nan 8.250 nan 0.000 0.447 92 Y N 6.027 126.305 120.300 -0.036 0.000 2.805 92 Y HA -0.015 4.533 4.550 -0.002 0.000 0.337 92 Y C -1.385 174.506 175.900 -0.015 0.000 1.252 92 Y CA -0.485 57.602 58.100 -0.020 0.000 1.515 92 Y CB 0.819 39.272 38.460 -0.011 0.000 1.305 92 Y HN 0.571 nan 8.280 nan 0.000 0.600 93 P HA -0.050 nan 4.420 nan 0.000 0.231 93 P C -0.573 176.516 177.300 -0.351 0.000 1.168 93 P CA 0.779 63.237 63.100 -1.070 0.000 0.779 93 P CB 0.195 31.342 31.700 -0.923 0.000 0.844 94 N N 0.470 119.053 118.700 -0.194 0.000 2.819 94 N HA 0.069 4.803 4.740 -0.009 0.000 0.284 94 N C -0.337 175.140 175.510 -0.056 0.000 1.196 94 N CA 0.084 53.077 53.050 -0.095 0.000 1.114 94 N CB -0.924 37.517 38.487 -0.077 0.000 1.437 94 N HN 0.155 nan 8.380 nan 0.000 0.518 95 c N 1.458 120.048 118.600 -0.017 0.000 2.629 95 c HA 0.573 5.137 4.570 -0.009 0.000 0.410 95 c C 1.046 175.063 174.090 -0.122 0.000 1.339 95 c CA -0.950 55.345 56.329 -0.057 0.000 1.810 95 c CB -1.257 41.309 42.510 0.094 0.000 2.549 95 c HN 0.609 nan 8.230 nan 0.000 0.589 96 A N 3.712 126.353 122.820 -0.298 0.000 2.343 96 A HA 0.820 5.135 4.320 -0.009 0.000 0.316 96 A C -1.269 176.063 177.584 -0.421 0.000 1.104 96 A CA -0.344 51.566 52.037 -0.212 0.000 0.768 96 A CB 0.606 19.538 19.000 -0.112 0.000 1.213 96 A HN 0.811 nan 8.150 nan 0.000 0.456 97 Y N 0.960 121.279 120.300 0.031 0.000 2.536 97 Y HA 0.565 5.109 4.550 -0.010 0.000 0.347 97 Y C 0.307 176.235 175.900 0.047 0.000 1.000 97 Y CA -0.879 57.246 58.100 0.042 0.000 1.051 97 Y CB 1.927 40.419 38.460 0.054 0.000 1.259 97 Y HN 0.523 nan 8.280 nan 0.000 0.468 98 K N 1.463 121.995 120.400 0.220 0.000 2.185 98 K HA 0.426 4.741 4.320 -0.009 0.000 0.269 98 K C -1.127 175.573 176.600 0.167 0.000 0.987 98 K CA -0.302 56.073 56.287 0.146 0.000 0.865 98 K CB 1.312 33.871 32.500 0.097 0.000 1.090 98 K HN 0.756 nan 8.250 nan 0.000 0.450 99 T N 3.124 117.765 114.554 0.145 0.000 2.749 99 T HA 0.344 4.688 4.350 -0.009 0.000 0.287 99 T C -0.624 174.133 174.700 0.095 0.000 0.970 99 T CA -0.227 61.962 62.100 0.149 0.000 0.980 99 T CB 0.825 69.797 68.868 0.172 0.000 0.924 99 T HN 0.423 nan 8.240 nan 0.000 0.456 100 T N 4.528 119.134 114.554 0.087 0.000 2.890 100 T HA 0.319 4.664 4.350 -0.009 0.000 0.295 100 T C -0.182 174.543 174.700 0.041 0.000 0.993 100 T CA -0.858 61.275 62.100 0.055 0.000 0.979 100 T CB 1.275 70.175 68.868 0.054 0.000 0.967 100 T HN 0.503 nan 8.240 nan 0.000 0.441 101 Q N 1.588 121.399 119.800 0.018 0.000 2.340 101 Q HA 0.737 5.071 4.340 -0.009 0.000 0.249 101 Q C -0.281 175.733 176.000 0.023 0.000 0.957 101 Q CA -0.726 55.083 55.803 0.011 0.000 0.882 101 Q CB 1.254 29.980 28.738 -0.019 0.000 1.235 101 Q HN 0.804 nan 8.270 nan 0.000 0.439 102 A N 2.263 125.102 122.820 0.032 0.000 2.599 102 A HA 0.624 4.939 4.320 -0.009 0.000 0.290 102 A C -1.577 176.025 177.584 0.029 0.000 1.101 102 A CA -0.965 51.090 52.037 0.030 0.000 0.674 102 A CB 1.500 20.521 19.000 0.036 0.000 1.277 102 A HN 0.792 nan 8.150 nan 0.000 0.419 103 N N 0.418 119.128 118.700 0.017 0.000 2.576 103 N HA 0.540 5.275 4.740 -0.009 0.000 0.269 103 N C -1.179 174.317 175.510 -0.023 0.000 1.058 103 N CA -0.417 52.632 53.050 -0.002 0.000 0.860 103 N CB 1.660 40.141 38.487 -0.011 0.000 1.249 103 N HN 0.583 nan 8.380 nan 0.000 0.525 104 K N 0.230 120.615 120.400 -0.026 0.000 2.522 104 K HA 0.419 4.733 4.320 -0.009 0.000 0.275 104 K C -1.064 175.495 176.600 -0.068 0.000 1.006 104 K CA -0.911 55.357 56.287 -0.033 0.000 0.890 104 K CB 1.707 34.246 32.500 0.064 0.000 1.475 104 K HN 0.389 nan 8.250 nan 0.000 0.441 105 H N 1.427 120.522 119.070 0.042 0.000 2.652 105 H HA 0.232 4.782 4.556 -0.009 0.000 0.349 105 H C 0.074 175.403 175.328 0.001 0.000 1.099 105 H CA -0.032 56.032 56.048 0.027 0.000 1.417 105 H CB 0.697 30.472 29.762 0.022 0.000 1.457 105 H HN 0.468 nan 8.280 nan 0.000 0.568 106 I N 0.217 120.834 120.570 0.077 0.000 2.607 106 I HA 0.516 4.680 4.170 -0.009 0.000 0.305 106 I C -0.483 175.527 176.117 -0.178 0.000 0.995 106 I CA -0.920 60.332 61.300 -0.081 0.000 1.148 106 I CB 1.602 39.575 38.000 -0.046 0.000 1.323 106 I HN 0.334 nan 8.210 nan 0.000 0.461 107 I N 5.734 126.074 120.570 -0.384 0.000 2.418 107 I HA 0.500 4.664 4.170 -0.009 0.000 0.287 107 I C -0.482 175.388 176.117 -0.412 0.000 1.008 107 I CA -0.891 60.234 61.300 -0.291 0.000 1.104 107 I CB 1.961 39.836 38.000 -0.210 0.000 1.264 107 I HN 0.573 nan 8.210 nan 0.000 0.438 108 V N 2.667 122.438 119.914 -0.238 0.000 3.040 108 V HA 0.923 5.038 4.120 -0.009 0.000 0.312 108 V C -0.184 175.865 176.094 -0.075 0.000 1.115 108 V CA -0.766 61.415 62.300 -0.199 0.000 0.998 108 V CB 1.764 33.440 31.823 -0.245 0.000 1.042 108 V HN 0.737 nan 8.190 nan 0.000 0.433 109 A N 1.647 124.454 122.820 -0.022 0.000 2.309 109 A HA 0.769 5.084 4.320 -0.009 0.000 0.298 109 A C -0.101 177.405 177.584 -0.130 0.000 1.165 109 A CA -0.305 51.726 52.037 -0.009 0.000 0.821 109 A CB 0.418 19.439 19.000 0.035 0.000 1.102 109 A HN 1.194 nan 8.150 nan 0.000 0.500 110 c N 1.616 120.117 118.600 -0.165 0.000 2.507 110 c HA 0.887 5.452 4.570 -0.009 0.000 0.319 110 c C -0.131 173.637 174.090 -0.538 0.000 1.208 110 c CA -0.404 55.612 56.329 -0.520 0.000 1.619 110 c CB 0.750 42.685 42.510 -0.958 0.000 2.230 110 c HN 1.026 nan 8.230 nan 0.000 0.492 111 E N 1.059 120.952 120.200 -0.510 0.000 2.422 111 E HA 0.614 4.959 4.350 -0.009 0.000 0.280 111 E C -0.348 176.246 176.600 -0.009 0.000 1.091 111 E CA -0.365 55.965 56.400 -0.117 0.000 0.849 111 E CB 1.024 30.719 29.700 -0.009 0.000 1.353 111 E HN 1.602 nan 8.360 nan 0.000 0.449 112 G N 0.882 109.765 108.800 0.139 0.000 2.757 112 G HA2 -0.194 3.760 3.960 -0.009 0.000 0.638 112 G HA3 -0.194 3.760 3.960 -0.009 0.000 0.638 112 G C -1.148 173.833 174.900 0.134 0.000 1.344 112 G CA -0.251 44.910 45.100 0.101 0.000 0.855 112 G HN 0.863 nan 8.290 nan 0.000 0.537 113 N N 0.995 119.740 118.700 0.074 0.000 2.531 113 N HA 0.532 5.266 4.740 -0.009 0.000 0.268 113 N C -1.691 173.842 175.510 0.038 0.000 1.023 113 N CA -1.127 51.958 53.050 0.058 0.000 0.896 113 N CB 1.225 39.734 38.487 0.037 0.000 1.233 113 N HN 0.708 nan 8.380 nan 0.000 0.512 114 P HA -0.007 nan 4.420 nan 0.000 0.269 114 P C -1.102 176.248 177.300 0.082 0.000 1.215 114 P CA -0.049 63.081 63.100 0.051 0.000 0.780 114 P CB 0.708 32.425 31.700 0.028 0.000 0.898 115 Y N 2.737 123.000 120.300 -0.062 0.000 2.640 115 Y HA 0.305 4.850 4.550 -0.009 0.000 0.355 115 Y C 0.259 176.087 175.900 -0.119 0.000 1.088 115 Y CA -0.251 57.797 58.100 -0.087 0.000 1.443 115 Y CB -0.435 37.963 38.460 -0.103 0.000 1.224 115 Y HN 0.243 nan 8.280 nan 0.000 0.516 116 V N 3.727 123.478 119.914 -0.272 0.000 3.155 116 V HA 0.762 4.876 4.120 -0.009 0.000 0.313 116 V C -2.921 172.916 176.094 -0.429 0.000 1.162 116 V CA -3.422 58.696 62.300 -0.303 0.000 1.048 116 V CB 1.969 33.694 31.823 -0.164 0.000 1.092 116 V HN 0.398 nan 8.190 nan 0.000 0.447 117 P HA 0.323 nan 4.420 nan 0.000 0.271 117 P C 0.330 177.236 177.300 -0.657 0.000 1.216 117 P CA 0.282 62.916 63.100 -0.776 0.000 0.771 117 P CB 1.009 31.880 31.700 -1.382 0.000 0.864 118 V N -0.584 119.116 119.914 -0.357 0.000 3.382 118 V HA 0.412 4.527 4.120 -0.009 0.000 0.296 118 V C -0.150 176.096 176.094 0.252 0.000 1.529 118 V CA 0.142 62.431 62.300 -0.018 0.000 1.048 118 V CB -0.793 31.026 31.823 -0.008 0.000 0.878 118 V HN 0.582 nan 8.190 nan 0.000 0.442 119 H N -0.220 118.925 119.070 0.125 0.000 3.085 119 H HA 0.570 5.121 4.556 -0.009 0.000 0.356 119 H C -2.142 173.348 175.328 0.271 0.000 1.178 119 H CA -0.669 55.535 56.048 0.260 0.000 1.214 119 H CB 1.989 31.812 29.762 0.101 0.000 1.881 119 H HN 0.130 nan 8.280 nan 0.000 0.538 120 F N 4.650 124.318 119.950 -0.469 0.000 2.334 120 F HA 0.241 4.763 4.527 -0.008 0.000 0.367 120 F C 0.492 175.930 175.800 -0.603 0.000 1.115 120 F CA -0.329 57.386 58.000 -0.475 0.000 1.116 120 F CB 0.933 39.321 39.000 -1.020 0.000 1.230 120 F HN 0.778 nan 8.300 nan 0.000 0.484 121 D N 3.586 123.730 120.400 -0.428 0.000 2.149 121 D HA 0.342 4.976 4.640 -0.009 0.000 0.206 121 D C 0.000 176.245 176.300 -0.092 0.000 0.967 121 D CA 1.446 55.386 54.000 -0.101 0.000 0.848 121 D CB 0.395 41.194 40.800 -0.001 0.000 0.998 121 D HN 0.622 nan 8.370 nan 0.000 0.474 122 A N -1.361 121.271 122.820 -0.313 0.000 2.452 122 A HA 0.527 4.841 4.320 -0.009 0.000 0.294 122 A C -1.386 176.120 177.584 -0.131 0.000 1.010 122 A CA -0.265 51.739 52.037 -0.054 0.000 0.613 122 A CB 0.407 19.403 19.000 -0.006 0.000 1.363 122 A HN 0.180 nan 8.150 nan 0.000 0.463 123 S N -0.534 115.223 115.700 0.095 0.000 2.536 123 S HA 0.896 5.361 4.470 -0.009 0.000 0.298 123 S C -0.605 174.045 174.600 0.084 0.000 1.083 123 S CA -0.425 57.839 58.200 0.107 0.000 0.995 123 S CB 1.483 64.814 63.200 0.219 0.000 1.058 123 S HN 1.710 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.974 119.914 0.100 0.000 2.409 124 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 124 V CA 0.000 62.359 62.300 0.099 0.000 1.235 124 V CB 0.000 31.850 31.823 0.045 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556