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 1v3s_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLIVAIVRP EKLNEVLKAL FQAEVRGLTL SRVQGHGXXX XXXXXXXXXX DATA SEQUENCE XXMELHEKVR LEIGVSEPFV KPTVEAILKA ARTGEVGDGK IFVLPVEKVY DATA SEQUENCE RIRTGEED 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 1.778 122.190 120.400 0.020 0.000 2.395 2 K HA 0.719 5.044 4.320 0.008 0.000 0.247 2 K C -1.767 174.854 176.600 0.036 0.000 0.973 2 K CA -0.756 55.546 56.287 0.026 0.000 0.828 2 K CB 2.183 34.700 32.500 0.027 0.000 1.272 2 K HN 0.649 nan 8.250 nan 0.000 0.439 3 L N 2.454 123.702 121.223 0.041 0.000 2.319 3 L HA 0.488 4.832 4.340 0.008 0.000 0.281 3 L C -0.903 176.005 176.870 0.064 0.000 1.005 3 L CA -0.355 54.514 54.840 0.047 0.000 0.828 3 L CB 0.768 42.852 42.059 0.042 0.000 1.227 3 L HN 0.521 nan 8.230 nan 0.000 0.415 4 I N 5.590 126.199 120.570 0.065 0.000 2.342 4 I HA 0.360 4.535 4.170 0.008 0.000 0.291 4 I C -0.640 175.534 176.117 0.095 0.000 1.010 4 I CA -0.642 60.706 61.300 0.080 0.000 1.308 4 I CB 1.496 39.533 38.000 0.062 0.000 1.400 4 I HN 0.244 nan 8.210 nan 0.000 0.488 5 V N 6.386 126.387 119.914 0.146 0.000 2.376 5 V HA 0.610 4.735 4.120 0.008 0.000 0.287 5 V C 0.074 176.296 176.094 0.212 0.000 1.015 5 V CA -0.463 61.940 62.300 0.171 0.000 0.834 5 V CB 1.367 33.301 31.823 0.186 0.000 1.001 5 V HN 0.822 nan 8.190 nan 0.000 0.428 6 A N 6.603 129.501 122.820 0.130 0.000 2.342 6 A HA 0.908 5.233 4.320 0.008 0.000 0.323 6 A C -0.845 176.794 177.584 0.091 0.000 1.125 6 A CA -0.531 51.559 52.037 0.088 0.000 0.785 6 A CB 1.004 20.030 19.000 0.044 0.000 1.221 6 A HN 0.586 nan 8.150 nan 0.000 0.463 7 I N 3.891 124.511 120.570 0.084 0.000 2.355 7 I HA 0.452 4.626 4.170 0.008 0.000 0.288 7 I C 0.121 176.261 176.117 0.039 0.000 0.999 7 I CA -0.467 60.880 61.300 0.079 0.000 1.163 7 I CB 0.664 38.733 38.000 0.115 0.000 1.316 7 I HN 0.532 nan 8.210 nan 0.000 0.454 8 V N 4.418 124.352 119.914 0.033 0.000 3.126 8 V HA 0.661 4.786 4.120 0.008 0.000 0.314 8 V C 0.141 176.247 176.094 0.019 0.000 1.138 8 V CA -1.279 61.032 62.300 0.018 0.000 1.034 8 V CB 2.038 33.870 31.823 0.015 0.000 1.075 8 V HN 0.658 nan 8.190 nan 0.000 0.442 9 R N 1.992 122.497 120.500 0.009 0.000 2.590 9 R HA 0.271 4.616 4.340 0.008 0.000 0.274 9 R C -1.840 174.469 176.300 0.016 0.000 1.061 9 R CA -0.978 55.129 56.100 0.012 0.000 1.081 9 R CB 0.567 30.867 30.300 0.002 0.000 0.984 9 R HN 0.576 nan 8.270 nan 0.000 0.448 10 P HA -0.227 nan 4.420 nan 0.000 0.216 10 P C 0.745 178.053 177.300 0.014 0.000 1.150 10 P CA 1.197 64.309 63.100 0.020 0.000 0.837 10 P CB 0.134 31.849 31.700 0.024 0.000 0.786 11 E N -0.190 120.018 120.200 0.012 0.000 2.472 11 E HA -0.145 4.210 4.350 0.008 0.000 0.200 11 E C 0.963 177.566 176.600 0.005 0.000 1.046 11 E CA 0.996 57.401 56.400 0.008 0.000 0.871 11 E CB -0.448 29.256 29.700 0.007 0.000 0.806 11 E HN 0.231 nan 8.360 nan 0.000 0.533 12 K N 0.346 120.750 120.400 0.006 0.000 2.358 12 K HA 0.129 4.453 4.320 0.008 0.000 0.200 12 K C 1.796 178.400 176.600 0.008 0.000 1.030 12 K CA -0.183 56.107 56.287 0.005 0.000 1.097 12 K CB 0.122 32.624 32.500 0.003 0.000 0.862 12 K HN 0.092 nan 8.250 nan 0.000 0.534 13 L N 2.416 123.645 121.223 0.010 0.000 1.990 13 L HA -0.204 4.140 4.340 0.008 0.000 0.213 13 L C 1.447 178.323 176.870 0.010 0.000 1.072 13 L CA 1.981 56.828 54.840 0.012 0.000 0.755 13 L CB -0.731 41.336 42.059 0.014 0.000 0.889 13 L HN 0.222 nan 8.230 nan 0.000 0.432 14 N N -0.915 117.787 118.700 0.004 0.000 2.104 14 N HA -0.272 4.473 4.740 0.008 0.000 0.190 14 N C 1.784 177.294 175.510 0.001 0.000 1.024 14 N CA 1.363 54.412 53.050 -0.002 0.000 0.853 14 N CB -0.180 38.302 38.487 -0.009 0.000 1.008 14 N HN 0.541 nan 8.380 nan 0.000 0.424 15 E N 0.902 121.104 120.200 0.004 0.000 2.077 15 E HA -0.152 4.203 4.350 0.008 0.000 0.193 15 E C 1.884 178.494 176.600 0.017 0.000 0.989 15 E CA 0.866 57.271 56.400 0.008 0.000 0.800 15 E CB 0.175 29.878 29.700 0.006 0.000 0.746 15 E HN 0.090 nan 8.360 nan 0.000 0.452 16 V N 1.241 121.165 119.914 0.018 0.000 2.295 16 V HA -0.266 3.858 4.120 0.008 0.000 0.246 16 V C 2.457 178.573 176.094 0.037 0.000 1.049 16 V CA 1.561 63.876 62.300 0.025 0.000 1.024 16 V CB -0.445 31.391 31.823 0.022 0.000 0.648 16 V HN 0.358 nan 8.190 nan 0.000 0.447 17 L N -0.540 120.703 121.223 0.033 0.000 2.083 17 L HA -0.216 4.129 4.340 0.008 0.000 0.209 17 L C 2.587 179.499 176.870 0.070 0.000 1.083 17 L CA 1.717 56.585 54.840 0.047 0.000 0.752 17 L CB -0.602 41.473 42.059 0.026 0.000 0.899 17 L HN 0.318 nan 8.230 nan 0.000 0.433 18 K N -0.048 120.378 120.400 0.044 0.000 2.057 18 K HA -0.100 4.225 4.320 0.008 0.000 0.206 18 K C 2.247 178.917 176.600 0.116 0.000 1.050 18 K CA 1.278 57.599 56.287 0.057 0.000 0.935 18 K CB -0.226 32.281 32.500 0.012 0.000 0.715 18 K HN 0.263 nan 8.250 nan 0.000 0.439 19 A N 1.373 124.240 122.820 0.077 0.000 1.930 19 A HA -0.096 4.229 4.320 0.008 0.000 0.217 19 A C 2.105 179.735 177.584 0.076 0.000 1.175 19 A CA 1.106 53.184 52.037 0.070 0.000 0.627 19 A CB -0.558 18.467 19.000 0.042 0.000 0.815 19 A HN 0.136 nan 8.150 nan 0.000 0.443 20 L N -2.060 119.212 121.223 0.082 0.000 2.046 20 L HA -0.157 4.188 4.340 0.008 0.000 0.208 20 L C 2.470 179.387 176.870 0.079 0.000 1.077 20 L CA 1.667 56.546 54.840 0.066 0.000 0.747 20 L CB -0.540 41.558 42.059 0.066 0.000 0.896 20 L HN 0.527 nan 8.230 nan 0.000 0.432 21 F N 0.587 120.530 119.950 -0.013 0.000 2.134 21 F HA -0.248 4.280 4.527 0.001 0.000 0.299 21 F C 2.697 178.484 175.800 -0.022 0.000 1.097 21 F CA 1.501 59.491 58.000 -0.018 0.000 1.264 21 F CB -0.127 38.865 39.000 -0.013 0.000 1.001 21 F HN 0.054 nan 8.300 nan 0.000 0.479 22 Q N 0.183 120.079 119.800 0.160 0.000 2.224 22 Q HA -0.021 4.324 4.340 0.008 0.000 0.203 22 Q C 2.008 177.972 176.000 -0.060 0.000 0.970 22 Q CA 1.149 56.982 55.803 0.050 0.000 0.865 22 Q CB -0.645 28.155 28.738 0.103 0.000 0.922 22 Q HN 0.518 nan 8.270 nan 0.000 0.445 23 A N 0.772 123.560 122.820 -0.053 0.000 2.302 23 A HA 0.040 4.364 4.320 0.008 0.000 0.219 23 A C 0.014 177.515 177.584 -0.138 0.000 1.243 23 A CA 0.037 52.033 52.037 -0.068 0.000 0.856 23 A CB 0.209 19.195 19.000 -0.023 0.000 0.893 23 A HN 0.211 nan 8.150 nan 0.000 0.491 24 E N -1.632 118.436 120.200 -0.220 0.000 2.868 24 E HA -0.140 4.214 4.350 0.008 0.000 0.278 24 E C -0.451 176.013 176.600 -0.227 0.000 1.009 24 E CA 0.932 57.163 56.400 -0.282 0.000 0.856 24 E CB -2.653 26.883 29.700 -0.275 0.000 1.428 24 E HN 0.347 nan 8.360 nan 0.000 0.423 25 V N 1.387 121.208 119.914 -0.154 0.000 2.394 25 V HA 0.319 4.444 4.120 0.008 0.000 0.282 25 V C 1.391 177.455 176.094 -0.050 0.000 1.031 25 V CA -0.358 61.891 62.300 -0.084 0.000 0.881 25 V CB 1.852 33.658 31.823 -0.027 0.000 0.982 25 V HN 0.090 nan 8.190 nan 0.000 0.451 26 R N 2.955 123.432 120.500 -0.038 0.000 2.243 26 R HA 0.229 4.574 4.340 0.008 0.000 0.193 26 R C 1.158 177.473 176.300 0.024 0.000 0.933 26 R CA 0.578 56.682 56.100 0.007 0.000 1.105 26 R CB 0.193 30.484 30.300 -0.015 0.000 1.169 26 R HN 0.721 nan 8.270 nan 0.000 0.599 27 G N 3.259 112.065 108.800 0.009 0.000 2.354 27 G HA2 0.445 4.410 3.960 0.008 0.000 0.266 27 G HA3 0.445 4.410 3.960 0.008 0.000 0.266 27 G C -0.253 174.662 174.900 0.026 0.000 1.242 27 G CA 0.015 45.126 45.100 0.019 0.000 0.923 27 G HN 0.132 nan 8.290 nan 0.000 0.476 28 L N -0.248 120.994 121.223 0.031 0.000 2.710 28 L HA 0.862 5.207 4.340 0.008 0.000 0.260 28 L C -0.509 176.381 176.870 0.032 0.000 0.993 28 L CA -0.927 53.934 54.840 0.034 0.000 0.877 28 L CB 1.585 43.667 42.059 0.038 0.000 1.461 28 L HN 0.249 nan 8.230 nan 0.000 0.413 29 T N 2.362 116.935 114.554 0.033 0.000 2.886 29 T HA 0.873 5.228 4.350 0.008 0.000 0.292 29 T C -1.036 173.682 174.700 0.031 0.000 1.012 29 T CA -0.457 61.661 62.100 0.030 0.000 0.982 29 T CB 1.635 70.520 68.868 0.029 0.000 1.018 29 T HN 0.894 nan 8.240 nan 0.000 0.451 30 L N 0.301 121.541 121.223 0.028 0.000 2.409 30 L HA 1.045 5.390 4.340 0.008 0.000 0.255 30 L C -0.404 176.481 176.870 0.025 0.000 1.027 30 L CA -0.906 53.951 54.840 0.029 0.000 0.834 30 L CB 1.884 43.960 42.059 0.029 0.000 1.426 30 L HN 0.707 nan 8.230 nan 0.000 0.411 31 S N -0.846 114.870 115.700 0.027 0.000 2.588 31 S HA 0.779 5.254 4.470 0.008 0.000 0.269 31 S C -0.989 173.626 174.600 0.026 0.000 1.157 31 S CA -1.216 56.998 58.200 0.024 0.000 0.824 31 S CB 1.497 64.711 63.200 0.022 0.000 1.126 31 S HN 0.778 nan 8.310 nan 0.000 0.464 32 R N 0.373 120.887 120.500 0.024 0.000 2.404 32 R HA 0.789 5.133 4.340 0.008 0.000 0.291 32 R C -0.093 176.223 176.300 0.028 0.000 1.025 32 R CA -0.494 55.621 56.100 0.026 0.000 0.991 32 R CB 1.406 31.719 30.300 0.021 0.000 1.053 32 R HN 0.771 nan 8.270 nan 0.000 0.479 33 V N -1.254 118.680 119.914 0.035 0.000 3.202 33 V HA 0.499 4.624 4.120 0.008 0.000 0.306 33 V C -1.128 174.994 176.094 0.046 0.000 1.283 33 V CA -1.173 61.149 62.300 0.038 0.000 1.065 33 V CB 2.287 34.136 31.823 0.043 0.000 1.079 33 V HN 0.667 nan 8.190 nan 0.000 0.448 34 Q N -0.086 119.744 119.800 0.050 0.000 2.345 34 Q HA 0.795 5.140 4.340 0.008 0.000 0.268 34 Q C -0.326 175.726 176.000 0.086 0.000 1.054 34 Q CA -0.309 55.532 55.803 0.063 0.000 0.835 34 Q CB 2.396 31.162 28.738 0.045 0.000 1.339 34 Q HN 1.263 nan 8.270 nan 0.000 0.447 35 G N 0.355 109.229 108.800 0.123 0.000 2.672 35 G HA2 0.484 4.449 3.960 0.008 0.000 0.292 35 G HA3 0.484 4.449 3.960 0.008 0.000 0.292 35 G C -2.128 172.906 174.900 0.223 0.000 1.375 35 G CA -0.329 44.859 45.100 0.148 0.000 0.890 35 G HN 0.569 nan 8.290 nan 0.000 0.476 36 H N -1.496 117.634 119.070 0.100 0.000 2.637 36 H HA 0.724 5.284 4.556 0.008 0.000 0.363 36 H C 0.269 175.639 175.328 0.070 0.000 1.131 36 H CA 0.389 56.501 56.048 0.107 0.000 1.183 36 H CB 2.040 31.850 29.762 0.079 0.000 1.637 36 H HN 0.839 nan 8.280 nan 0.000 0.531 54 E N 3.200 123.502 120.200 0.170 0.000 2.174 54 E HA 0.522 4.876 4.350 0.008 0.000 0.282 54 E C -1.027 175.641 176.600 0.114 0.000 0.992 54 E CA -0.285 56.156 56.400 0.069 0.000 0.803 54 E CB 1.023 30.731 29.700 0.013 0.000 1.090 54 E HN 0.630 nan 8.360 nan 0.000 0.396 55 L N 3.280 124.489 121.223 -0.024 0.000 2.325 55 L HA 0.401 4.746 4.340 0.008 0.000 0.279 55 L C -0.246 176.516 176.870 -0.181 0.000 1.054 55 L CA -0.891 53.969 54.840 0.033 0.000 0.804 55 L CB 0.723 42.805 42.059 0.038 0.000 1.200 55 L HN 0.530 nan 8.230 nan 0.000 0.436 56 H N 0.236 119.337 119.070 0.052 0.000 2.524 56 H HA 0.308 4.868 4.556 0.007 0.000 0.353 56 H C -0.776 174.569 175.328 0.027 0.000 1.136 56 H CA -0.788 55.277 56.048 0.028 0.000 1.193 56 H CB 1.325 31.093 29.762 0.010 0.000 1.558 56 H HN 0.454 nan 8.280 nan 0.000 0.515 57 E N 2.870 123.141 120.200 0.118 0.000 2.384 57 E HA 0.137 4.492 4.350 0.008 0.000 0.266 57 E C -0.141 176.507 176.600 0.081 0.000 1.012 57 E CA 0.000 56.447 56.400 0.077 0.000 0.901 57 E CB 0.598 30.328 29.700 0.051 0.000 0.967 57 E HN 0.315 nan 8.360 nan 0.000 0.435 58 K N 0.956 121.395 120.400 0.064 0.000 2.469 58 K HA 0.549 4.873 4.320 0.008 0.000 0.268 58 K C -1.134 175.493 176.600 0.045 0.000 1.027 58 K CA -0.927 55.393 56.287 0.055 0.000 0.893 58 K CB 1.932 34.469 32.500 0.062 0.000 1.460 58 K HN 0.210 nan 8.250 nan 0.000 0.449 59 V N 1.194 121.132 119.914 0.041 0.000 2.588 59 V HA 0.466 4.591 4.120 0.008 0.000 0.304 59 V C -0.317 175.804 176.094 0.045 0.000 1.042 59 V CA -0.912 61.411 62.300 0.038 0.000 0.877 59 V CB 1.969 33.811 31.823 0.031 0.000 0.996 59 V HN 0.589 nan 8.190 nan 0.000 0.425 60 R N 4.034 124.562 120.500 0.046 0.000 2.295 60 R HA 0.709 5.054 4.340 0.008 0.000 0.324 60 R C -1.749 174.581 176.300 0.049 0.000 0.968 60 R CA -0.602 55.532 56.100 0.055 0.000 0.837 60 R CB 1.056 31.389 30.300 0.055 0.000 1.133 60 R HN 0.601 nan 8.270 nan 0.000 0.450 61 L N 3.115 124.371 121.223 0.055 0.000 2.317 61 L HA 0.447 4.792 4.340 0.008 0.000 0.281 61 L C -0.283 176.621 176.870 0.056 0.000 1.024 61 L CA -0.248 54.622 54.840 0.049 0.000 0.810 61 L CB 1.826 43.912 42.059 0.045 0.000 1.240 61 L HN 0.631 nan 8.230 nan 0.000 0.427 62 E N 3.711 123.940 120.200 0.049 0.000 2.185 62 E HA 0.613 4.968 4.350 0.008 0.000 0.261 62 E C -1.488 175.139 176.600 0.045 0.000 0.879 62 E CA -0.366 56.064 56.400 0.050 0.000 0.756 62 E CB 1.113 30.838 29.700 0.041 0.000 1.152 62 E HN 0.494 nan 8.360 nan 0.000 0.416 63 I N 3.520 124.118 120.570 0.048 0.000 2.468 63 I HA 0.382 4.557 4.170 0.008 0.000 0.285 63 I C 0.334 176.477 176.117 0.044 0.000 1.039 63 I CA -1.003 60.323 61.300 0.043 0.000 1.074 63 I CB 2.096 40.121 38.000 0.043 0.000 1.228 63 I HN 0.568 nan 8.210 nan 0.000 0.436 64 G N 5.820 114.644 108.800 0.039 0.000 2.339 64 G HA2 0.566 4.531 3.960 0.008 0.000 0.287 64 G HA3 0.566 4.531 3.960 0.008 0.000 0.287 64 G C -0.632 174.294 174.900 0.043 0.000 1.163 64 G CA -0.165 44.958 45.100 0.039 0.000 0.872 64 G HN 0.355 nan 8.290 nan 0.000 0.464 65 V N 1.580 121.526 119.914 0.052 0.000 2.808 65 V HA 0.373 4.498 4.120 0.008 0.000 0.308 65 V C 0.163 176.306 176.094 0.081 0.000 1.099 65 V CA -0.990 61.356 62.300 0.076 0.000 0.920 65 V CB 2.070 33.947 31.823 0.090 0.000 1.014 65 V HN 0.765 nan 8.190 nan 0.000 0.425 66 S N 2.312 118.082 115.700 0.118 0.000 2.549 66 S HA 0.156 4.631 4.470 0.008 0.000 0.279 66 S C 1.067 175.687 174.600 0.033 0.000 1.321 66 S CA -0.371 57.879 58.200 0.083 0.000 1.054 66 S CB 1.155 64.425 63.200 0.117 0.000 0.899 66 S HN 0.895 nan 8.310 nan 0.000 0.497 67 E N 3.242 123.425 120.200 -0.027 0.000 2.181 67 E HA -0.236 4.118 4.350 0.008 0.000 0.225 67 E C -0.910 175.591 176.600 -0.165 0.000 1.073 67 E CA 2.401 58.757 56.400 -0.073 0.000 0.916 67 E CB -1.423 28.230 29.700 -0.077 0.000 0.793 67 E HN 0.539 nan 8.360 nan 0.000 0.472 68 P HA -0.168 nan 4.420 nan 0.000 0.217 68 P C 0.451 177.318 177.300 -0.722 0.000 1.148 68 P CA 1.329 64.046 63.100 -0.637 0.000 0.834 68 P CB 0.009 31.104 31.700 -1.008 0.000 0.783 69 F N -3.235 116.709 119.950 -0.011 0.000 2.654 69 F HA 0.114 4.648 4.527 0.012 0.000 0.303 69 F C 1.804 177.599 175.800 -0.008 0.000 1.099 69 F CA -0.316 57.678 58.000 -0.011 0.000 1.270 69 F CB -0.378 38.613 39.000 -0.015 0.000 1.024 69 F HN -0.321 nan 8.300 nan 0.000 0.548 70 V N 0.104 120.068 119.914 0.082 0.000 2.261 70 V HA -0.250 3.875 4.120 0.008 0.000 0.246 70 V C 2.674 178.799 176.094 0.051 0.000 1.047 70 V CA 1.612 63.949 62.300 0.062 0.000 1.015 70 V CB -0.337 31.501 31.823 0.026 0.000 0.642 70 V HN 0.188 nan 8.190 nan 0.000 0.446 71 K N -0.060 120.358 120.400 0.030 0.000 2.020 71 K HA -0.168 4.157 4.320 0.008 0.000 0.212 71 K C 0.308 176.933 176.600 0.041 0.000 1.050 71 K CA 2.203 58.504 56.287 0.024 0.000 0.929 71 K CB -1.776 30.728 32.500 0.007 0.000 0.714 71 K HN 0.394 nan 8.250 nan 0.000 0.443 72 P HA -0.061 nan 4.420 nan 0.000 0.216 72 P C 1.159 178.492 177.300 0.056 0.000 1.150 72 P CA 1.446 64.589 63.100 0.071 0.000 0.837 72 P CB -0.049 31.723 31.700 0.120 0.000 0.786 73 T N -0.845 113.750 114.554 0.068 0.000 2.737 73 T HA -0.086 4.269 4.350 0.008 0.000 0.265 73 T C 1.867 176.587 174.700 0.034 0.000 1.038 73 T CA 1.132 63.261 62.100 0.049 0.000 1.144 73 T CB -1.049 67.854 68.868 0.060 0.000 0.866 73 T HN -0.119 nan 8.240 nan 0.000 0.434 74 V N 1.705 121.638 119.914 0.031 0.000 2.295 74 V HA -0.192 3.933 4.120 0.008 0.000 0.246 74 V C 2.520 178.620 176.094 0.009 0.000 1.049 74 V CA 1.724 64.034 62.300 0.016 0.000 1.024 74 V CB -0.604 31.225 31.823 0.009 0.000 0.648 74 V HN 0.558 nan 8.190 nan 0.000 0.447 75 E N 0.164 120.372 120.200 0.013 0.000 2.118 75 E HA -0.223 4.131 4.350 0.008 0.000 0.195 75 E C 2.318 178.924 176.600 0.010 0.000 0.992 75 E CA 1.315 57.721 56.400 0.009 0.000 0.804 75 E CB -0.335 29.373 29.700 0.013 0.000 0.741 75 E HN 0.621 nan 8.360 nan 0.000 0.458 76 A N 1.239 124.069 122.820 0.017 0.000 1.902 76 A HA -0.177 4.148 4.320 0.008 0.000 0.217 76 A C 2.175 179.769 177.584 0.016 0.000 1.181 76 A CA 1.131 53.179 52.037 0.018 0.000 0.623 76 A CB -0.552 18.461 19.000 0.022 0.000 0.818 76 A HN 0.134 nan 8.150 nan 0.000 0.443 77 I N -0.437 120.142 120.570 0.014 0.000 2.202 77 I HA -0.238 3.937 4.170 0.008 0.000 0.242 77 I C 2.390 178.507 176.117 0.001 0.000 1.091 77 I CA 0.992 62.298 61.300 0.011 0.000 1.368 77 I CB -0.405 37.602 38.000 0.011 0.000 1.058 77 I HN 0.280 nan 8.210 nan 0.000 0.410 78 L N 0.671 121.891 121.223 -0.005 0.000 2.012 78 L HA -0.251 4.093 4.340 0.008 0.000 0.210 78 L C 2.617 179.481 176.870 -0.009 0.000 1.073 78 L CA 1.720 56.552 54.840 -0.014 0.000 0.748 78 L CB -0.591 41.458 42.059 -0.017 0.000 0.891 78 L HN 0.217 nan 8.230 nan 0.000 0.431 79 K N -0.146 120.253 120.400 -0.003 0.000 2.057 79 K HA -0.105 4.220 4.320 0.008 0.000 0.206 79 K C 2.178 178.778 176.600 0.001 0.000 1.050 79 K CA 1.368 57.655 56.287 -0.001 0.000 0.935 79 K CB -0.255 32.247 32.500 0.004 0.000 0.715 79 K HN 0.278 nan 8.250 nan 0.000 0.439 80 A N 1.162 123.985 122.820 0.005 0.000 1.970 80 A HA 0.059 4.384 4.320 0.008 0.000 0.216 80 A C 2.182 179.768 177.584 0.003 0.000 1.170 80 A CA 1.404 53.445 52.037 0.007 0.000 0.645 80 A CB -0.301 18.707 19.000 0.014 0.000 0.816 80 A HN 0.298 nan 8.150 nan 0.000 0.447 81 A N -1.154 121.665 122.820 -0.000 0.000 2.218 81 A HA 0.204 4.529 4.320 0.008 0.000 0.209 81 A C 1.370 178.948 177.584 -0.010 0.000 1.168 81 A CA -0.211 51.824 52.037 -0.004 0.000 0.804 81 A CB -0.158 18.839 19.000 -0.005 0.000 0.834 81 A HN 0.358 nan 8.150 nan 0.000 0.482 82 R N 0.453 120.946 120.500 -0.012 0.000 2.490 82 R HA 0.247 4.592 4.340 0.008 0.000 0.280 82 R C 0.925 177.216 176.300 -0.014 0.000 1.077 82 R CA 1.011 57.102 56.100 -0.016 0.000 1.065 82 R CB 0.611 30.901 30.300 -0.016 0.000 1.003 82 R HN 0.385 nan 8.270 nan 0.000 0.470 83 T N -1.090 113.453 114.554 -0.018 0.000 2.966 83 T HA 0.192 4.547 4.350 0.008 0.000 0.254 83 T C 1.137 175.826 174.700 -0.018 0.000 0.961 83 T CA 0.520 62.610 62.100 -0.016 0.000 0.915 83 T CB 0.623 69.480 68.868 -0.018 0.000 1.186 83 T HN 0.738 nan 8.240 nan 0.000 0.505 84 G N 1.359 110.147 108.800 -0.021 0.000 2.195 84 G HA2 -0.192 3.773 3.960 0.008 0.000 0.246 84 G HA3 -0.192 3.773 3.960 0.008 0.000 0.246 84 G C -0.228 174.657 174.900 -0.026 0.000 0.984 84 G CA 0.133 45.220 45.100 -0.022 0.000 0.633 84 G HN 0.686 nan 8.290 nan 0.000 0.525 85 E N -0.080 120.102 120.200 -0.029 0.000 2.222 85 E HA 0.546 4.901 4.350 0.008 0.000 0.272 85 E C 0.305 176.877 176.600 -0.047 0.000 0.982 85 E CA -0.971 55.408 56.400 -0.036 0.000 0.842 85 E CB 2.380 32.059 29.700 -0.035 0.000 1.144 85 E HN 0.067 nan 8.360 nan 0.000 0.397 86 V N 1.659 121.540 119.914 -0.054 0.000 2.599 86 V HA 0.201 4.325 4.120 0.008 0.000 0.300 86 V C 1.243 177.280 176.094 -0.094 0.000 1.034 86 V CA 1.889 64.148 62.300 -0.069 0.000 1.115 86 V CB 0.482 32.262 31.823 -0.072 0.000 0.934 86 V HN 1.091 nan 8.190 nan 0.000 0.485 87 G N 3.634 112.375 108.800 -0.097 0.000 2.205 87 G HA2 -0.165 3.800 3.960 0.008 0.000 0.180 87 G HA3 -0.165 3.800 3.960 0.008 0.000 0.180 87 G C 0.440 175.296 174.900 -0.074 0.000 1.004 87 G CA 0.177 45.206 45.100 -0.117 0.000 0.670 87 G HN 0.664 nan 8.290 nan 0.000 0.496 88 D N 0.907 121.272 120.400 -0.058 0.000 2.218 88 D HA 0.350 4.995 4.640 0.008 0.000 0.204 88 D C 1.826 178.104 176.300 -0.037 0.000 0.976 88 D CA 2.642 56.617 54.000 -0.042 0.000 0.853 88 D CB -0.085 40.691 40.800 -0.040 0.000 0.939 88 D HN 1.653 nan 8.370 nan 0.000 0.481 89 G N -0.635 108.140 108.800 -0.042 0.000 2.549 89 G HA2 -0.149 3.815 3.960 0.008 0.000 0.404 89 G HA3 -0.149 3.815 3.960 0.008 0.000 0.404 89 G C -0.753 174.103 174.900 -0.073 0.000 1.292 89 G CA -0.569 44.511 45.100 -0.034 0.000 0.935 89 G HN 0.191 nan 8.290 nan 0.000 0.512 90 K N -1.134 119.204 120.400 -0.103 0.000 2.509 90 K HA 0.736 5.061 4.320 0.008 0.000 0.266 90 K C -0.875 175.543 176.600 -0.304 0.000 0.987 90 K CA -0.903 55.225 56.287 -0.264 0.000 0.868 90 K CB 2.344 34.571 32.500 -0.455 0.000 1.421 90 K HN 0.485 nan 8.250 nan 0.000 0.444 91 I N 2.145 122.468 120.570 -0.412 0.000 2.447 91 I HA 0.359 4.534 4.170 0.008 0.000 0.287 91 I C -1.190 174.694 176.117 -0.388 0.000 1.023 91 I CA -0.669 60.473 61.300 -0.263 0.000 1.083 91 I CB 0.957 38.887 38.000 -0.117 0.000 1.245 91 I HN 0.350 nan 8.210 nan 0.000 0.434 92 F N 5.359 125.316 119.950 0.012 0.000 2.443 92 F HA 0.541 5.072 4.527 0.007 0.000 0.335 92 F C 0.083 175.891 175.800 0.012 0.000 1.104 92 F CA -0.987 57.020 58.000 0.012 0.000 1.013 92 F CB 1.794 40.802 39.000 0.012 0.000 1.136 92 F HN -0.011 nan 8.300 nan 0.000 0.470 93 V N 5.114 125.134 119.914 0.176 0.000 2.350 93 V HA 0.391 4.516 4.120 0.008 0.000 0.285 93 V C -0.561 175.594 176.094 0.101 0.000 1.014 93 V CA -0.574 61.790 62.300 0.107 0.000 0.831 93 V CB 1.093 32.952 31.823 0.060 0.000 1.000 93 V HN 0.438 nan 8.190 nan 0.000 0.433 94 L N 8.303 129.577 121.223 0.085 0.000 2.331 94 L HA 0.664 5.008 4.340 0.008 0.000 0.275 94 L C -2.077 174.816 176.870 0.039 0.000 1.022 94 L CA -1.870 53.004 54.840 0.057 0.000 0.812 94 L CB 1.539 43.624 42.059 0.043 0.000 1.257 94 L HN 0.384 nan 8.230 nan 0.000 0.435 95 P HA 0.238 nan 4.420 nan 0.000 0.277 95 P C -1.159 176.151 177.300 0.018 0.000 1.240 95 P CA -0.292 62.819 63.100 0.019 0.000 0.798 95 P CB 1.514 33.223 31.700 0.015 0.000 0.979 96 V N 2.235 122.157 119.914 0.013 0.000 2.531 96 V HA 0.108 4.233 4.120 0.008 0.000 0.301 96 V C 1.491 177.588 176.094 0.005 0.000 1.034 96 V CA -0.210 62.097 62.300 0.012 0.000 0.865 96 V CB 1.351 33.181 31.823 0.012 0.000 0.995 96 V HN 0.550 nan 8.190 nan 0.000 0.424 97 E N 4.158 124.365 120.200 0.012 0.000 2.028 97 E HA 0.013 4.368 4.350 0.008 0.000 0.190 97 E C 0.332 176.926 176.600 -0.009 0.000 0.984 97 E CA 1.621 58.026 56.400 0.009 0.000 0.800 97 E CB 0.289 30.004 29.700 0.025 0.000 0.758 97 E HN 0.692 nan 8.360 nan 0.000 0.448 98 K N -1.076 119.321 120.400 -0.005 0.000 2.532 98 K HA 0.536 4.861 4.320 0.008 0.000 0.265 98 K C -1.671 174.870 176.600 -0.098 0.000 0.948 98 K CA -0.884 55.351 56.287 -0.087 0.000 0.842 98 K CB 2.999 35.467 32.500 -0.053 0.000 1.392 98 K HN -0.191 nan 8.250 nan 0.000 0.436 99 V N 2.090 121.845 119.914 -0.264 0.000 2.709 99 V HA 0.478 4.602 4.120 0.008 0.000 0.308 99 V C -1.593 174.290 176.094 -0.351 0.000 1.062 99 V CA -0.886 61.320 62.300 -0.156 0.000 0.901 99 V CB 1.347 33.125 31.823 -0.075 0.000 1.003 99 V HN 0.625 nan 8.190 nan 0.000 0.425 100 Y N 2.099 122.405 120.300 0.010 0.000 2.462 100 Y HA 0.613 5.166 4.550 0.005 0.000 0.346 100 Y C 0.218 176.123 175.900 0.009 0.000 0.976 100 Y CA -0.810 57.296 58.100 0.009 0.000 1.044 100 Y CB 1.865 40.329 38.460 0.007 0.000 1.230 100 Y HN 0.522 nan 8.280 nan 0.000 0.455 101 R N 3.500 124.090 120.500 0.151 0.000 2.202 101 R HA 0.392 4.737 4.340 0.008 0.000 0.334 101 R C 0.341 176.699 176.300 0.096 0.000 1.036 101 R CA -0.030 56.125 56.100 0.092 0.000 0.878 101 R CB 0.253 30.587 30.300 0.056 0.000 1.067 101 R HN 0.965 nan 8.270 nan 0.000 0.457 102 I N 3.589 124.203 120.570 0.074 0.000 2.361 102 I HA -0.259 3.915 4.170 0.008 0.000 0.251 102 I C 2.466 178.605 176.117 0.037 0.000 1.133 102 I CA 1.021 62.351 61.300 0.050 0.000 1.413 102 I CB -0.241 37.780 38.000 0.034 0.000 1.073 102 I HN 0.692 nan 8.210 nan 0.000 0.424 103 R N 0.878 121.398 120.500 0.035 0.000 2.105 103 R HA -0.189 4.155 4.340 0.008 0.000 0.239 103 R C 2.145 178.461 176.300 0.027 0.000 1.135 103 R CA 2.208 58.324 56.100 0.026 0.000 0.967 103 R CB -0.100 30.214 30.300 0.023 0.000 0.861 103 R HN 0.486 nan 8.270 nan 0.000 0.442 104 T N -5.408 109.167 114.554 0.035 0.000 2.971 104 T HA 0.275 4.630 4.350 0.008 0.000 0.252 104 T C 1.246 175.974 174.700 0.047 0.000 1.022 104 T CA 0.482 62.603 62.100 0.035 0.000 0.980 104 T CB 1.064 69.951 68.868 0.032 0.000 1.044 104 T HN 0.384 nan 8.240 nan 0.000 0.501 105 G N 2.473 111.312 108.800 0.066 0.000 2.199 105 G HA2 -0.278 3.686 3.960 0.008 0.000 0.254 105 G HA3 -0.278 3.686 3.960 0.008 0.000 0.254 105 G C -0.080 174.915 174.900 0.157 0.000 0.982 105 G CA 0.200 45.355 45.100 0.091 0.000 0.632 105 G HN 1.048 nan 8.290 nan 0.000 0.529 106 E N 0.860 121.129 120.200 0.115 0.000 2.413 106 E HA 0.392 4.747 4.350 0.008 0.000 0.263 106 E C 0.129 176.776 176.600 0.078 0.000 1.015 106 E CA -0.001 56.455 56.400 0.094 0.000 0.916 106 E CB 0.762 30.486 29.700 0.041 0.000 0.947 106 E HN 0.363 nan 8.360 nan 0.000 0.440 107 E N 3.822 124.017 120.200 -0.007 0.000 2.257 107 E HA 0.016 4.370 4.350 0.008 0.000 0.278 107 E C -0.278 176.184 176.600 -0.231 0.000 1.049 107 E CA 0.032 56.248 56.400 -0.306 0.000 0.876 107 E CB 0.330 29.887 29.700 -0.238 0.000 1.035 107 E HN 0.620 nan 8.360 nan 0.000 0.419 108 D N 0.000 120.229 120.400 -0.285 0.000 6.856 108 D HA 0.000 4.645 4.640 0.008 0.000 0.175 108 D CA 0.000 53.908 54.000 -0.154 0.000 0.868 108 D CB 0.000 40.724 40.800 -0.127 0.000 0.688 108 D HN 0.000 nan 8.370 nan 0.000 0.683