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 3o62_1_A DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV TIMPKDIQLA RRIRGERA 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.333 177.300 0.056 0.000 1.155 38 P CA 0.000 63.117 63.100 0.029 0.000 0.800 38 P CB 0.000 31.706 31.700 0.009 0.000 0.726 39 H N 1.894 120.931 119.070 -0.054 0.000 2.569 39 H HA 0.758 5.314 4.556 -0.001 0.000 0.357 39 H C -0.906 174.369 175.328 -0.087 0.000 1.153 39 H CA -0.685 55.309 56.048 -0.091 0.000 1.193 39 H CB 2.438 32.119 29.762 -0.134 0.000 1.602 39 H HN 0.466 nan 8.280 nan 0.000 0.523 40 R N 4.197 124.237 120.500 -0.767 0.000 2.533 40 R HA 0.185 4.525 4.340 -0.001 0.000 0.288 40 R C -1.732 174.196 176.300 -0.620 0.000 1.039 40 R CA -0.610 55.192 56.100 -0.497 0.000 0.909 40 R CB 1.032 31.203 30.300 -0.214 0.000 1.195 40 R HN 0.430 nan 8.270 nan 0.000 0.438 41 Y N 2.484 122.601 120.300 -0.305 0.000 2.425 41 Y HA 0.180 4.730 4.550 -0.000 0.000 0.331 41 Y C 1.118 176.959 175.900 -0.099 0.000 1.157 41 Y CA 0.282 58.295 58.100 -0.145 0.000 1.372 41 Y CB 0.640 39.080 38.460 -0.033 0.000 1.253 41 Y HN 0.388 nan 8.280 nan 0.000 0.536 42 R N 5.104 125.680 120.500 0.126 0.000 2.623 42 R HA 0.110 4.450 4.340 -0.001 0.000 0.271 42 R C -2.308 174.028 176.300 0.060 0.000 1.043 42 R CA -1.421 54.716 56.100 0.062 0.000 1.083 42 R CB 0.101 30.436 30.300 0.059 0.000 0.974 42 R HN 0.407 nan 8.270 nan 0.000 0.436 43 P HA 0.029 nan 4.420 nan 0.000 0.267 43 P C -0.009 177.296 177.300 0.009 0.000 1.205 43 P CA 0.397 63.506 63.100 0.015 0.000 0.765 43 P CB 0.837 32.541 31.700 0.006 0.000 0.828 44 G N 2.793 111.592 108.800 -0.002 0.000 2.160 44 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.251 44 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.251 44 G C 0.528 175.422 174.900 -0.011 0.000 1.008 44 G CA 0.638 45.731 45.100 -0.011 0.000 0.724 44 G HN 0.547 nan 8.290 nan 0.000 0.514 45 T N -1.892 112.656 114.554 -0.010 0.000 2.966 45 T HA 0.263 4.613 4.350 -0.001 0.000 0.254 45 T C 1.823 176.489 174.700 -0.056 0.000 0.961 45 T CA 0.694 62.791 62.100 -0.005 0.000 0.915 45 T CB 0.688 69.580 68.868 0.041 0.000 1.186 45 T HN 0.440 nan 8.240 nan 0.000 0.505 46 V N 1.756 121.588 119.914 -0.137 0.000 3.541 46 V HA 0.300 4.419 4.120 -0.001 0.000 0.267 46 V C 2.497 178.497 176.094 -0.156 0.000 1.213 46 V CA 1.052 63.181 62.300 -0.284 0.000 1.149 46 V CB -0.642 30.806 31.823 -0.625 0.000 0.822 46 V HN 0.506 nan 8.190 nan 0.000 0.462 47 A N 0.347 123.112 122.820 -0.092 0.000 1.873 47 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 47 A C 2.005 179.565 177.584 -0.039 0.000 1.193 47 A CA 2.371 54.375 52.037 -0.054 0.000 0.629 47 A CB -0.620 18.356 19.000 -0.041 0.000 0.826 47 A HN 0.483 nan 8.150 nan 0.000 0.447 48 L N -0.503 120.696 121.223 -0.040 0.000 2.012 48 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 48 L C 2.611 179.464 176.870 -0.029 0.000 1.073 48 L CA 2.238 57.063 54.840 -0.026 0.000 0.748 48 L CB -0.740 41.307 42.059 -0.020 0.000 0.891 48 L HN 0.517 nan 8.230 nan 0.000 0.431 49 R N 0.129 120.595 120.500 -0.057 0.000 2.140 49 R HA -0.269 4.071 4.340 -0.001 0.000 0.250 49 R C 2.070 178.336 176.300 -0.056 0.000 1.150 49 R CA 2.183 58.242 56.100 -0.069 0.000 0.966 49 R CB -0.200 30.030 30.300 -0.116 0.000 0.869 49 R HN 0.532 nan 8.270 nan 0.000 0.445 50 E N 0.268 120.460 120.200 -0.013 0.000 2.015 50 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 50 E C 2.166 178.865 176.600 0.165 0.000 0.991 50 E CA 1.680 58.138 56.400 0.096 0.000 0.802 50 E CB -0.271 29.541 29.700 0.186 0.000 0.759 50 E HN 0.366 nan 8.360 nan 0.000 0.447 51 I N 1.405 122.036 120.570 0.102 0.000 2.113 51 I HA -0.380 3.789 4.170 -0.001 0.000 0.242 51 I C 2.561 178.716 176.117 0.064 0.000 1.064 51 I CA 1.681 63.031 61.300 0.083 0.000 1.320 51 I CB -0.412 37.603 38.000 0.024 0.000 1.028 51 I HN 0.067 nan 8.210 nan 0.000 0.406 52 R N 0.261 120.771 120.500 0.016 0.000 2.070 52 R HA -0.187 4.152 4.340 -0.001 0.000 0.233 52 R C 2.433 178.712 176.300 -0.034 0.000 1.137 52 R CA 1.536 57.631 56.100 -0.008 0.000 0.945 52 R CB -0.647 29.640 30.300 -0.021 0.000 0.845 52 R HN 0.358 nan 8.270 nan 0.000 0.430 53 R N 0.559 121.005 120.500 -0.090 0.000 2.094 53 R HA -0.219 4.121 4.340 -0.001 0.000 0.239 53 R C 1.844 177.999 176.300 -0.241 0.000 1.137 53 R CA 1.942 57.914 56.100 -0.212 0.000 0.943 53 R CB -0.362 29.727 30.300 -0.352 0.000 0.850 53 R HN 0.271 nan 8.270 nan 0.000 0.433 54 Y N 0.411 120.692 120.300 -0.031 0.000 2.314 54 Y HA -0.075 4.475 4.550 -0.001 0.000 0.293 54 Y C 2.527 178.413 175.900 -0.023 0.000 1.129 54 Y CA 1.279 59.361 58.100 -0.029 0.000 1.201 54 Y CB -0.284 38.154 38.460 -0.037 0.000 0.999 54 Y HN 0.239 nan 8.280 nan 0.000 0.541 55 Q N 0.158 120.022 119.800 0.107 0.000 2.291 55 Q HA -0.146 4.193 4.340 -0.001 0.000 0.205 55 Q C 1.858 177.875 176.000 0.029 0.000 0.970 55 Q CA 1.088 56.926 55.803 0.059 0.000 0.876 55 Q CB 0.090 28.851 28.738 0.039 0.000 0.935 55 Q HN 0.394 nan 8.270 nan 0.000 0.455 56 K N 0.022 120.426 120.400 0.006 0.000 2.116 56 K HA -0.008 4.311 4.320 -0.001 0.000 0.203 56 K C 0.893 177.488 176.600 -0.008 0.000 1.052 56 K CA 0.671 56.951 56.287 -0.011 0.000 0.952 56 K CB 0.220 32.698 32.500 -0.036 0.000 0.729 56 K HN 0.144 nan 8.250 nan 0.000 0.446 57 S N -0.019 115.679 115.700 -0.002 0.000 2.617 57 S HA 0.087 4.556 4.470 -0.001 0.000 0.269 57 S C 0.952 175.574 174.600 0.036 0.000 1.292 57 S CA -0.259 57.947 58.200 0.010 0.000 1.010 57 S CB 1.602 64.804 63.200 0.003 0.000 0.944 57 S HN 0.264 nan 8.310 nan 0.000 0.536 58 T N -1.930 112.639 114.554 0.026 0.000 2.978 58 T HA 0.178 4.528 4.350 -0.001 0.000 0.248 58 T C 0.207 174.919 174.700 0.020 0.000 1.018 58 T CA 0.136 62.249 62.100 0.021 0.000 1.026 58 T CB -0.604 68.269 68.868 0.009 0.000 1.032 58 T HN 0.765 nan 8.240 nan 0.000 0.485 59 E N 2.140 122.355 120.200 0.025 0.000 2.442 59 E HA 0.311 4.660 4.350 -0.001 0.000 0.260 59 E C -0.396 176.210 176.600 0.010 0.000 1.148 59 E CA -0.332 56.078 56.400 0.017 0.000 0.976 59 E CB -0.055 29.659 29.700 0.024 0.000 0.967 59 E HN 0.421 nan 8.360 nan 0.000 0.454 60 L N 1.505 122.718 121.223 -0.018 0.000 2.367 60 L HA 0.087 4.426 4.340 -0.001 0.000 0.275 60 L C 0.588 177.435 176.870 -0.039 0.000 1.129 60 L CA -0.203 54.606 54.840 -0.052 0.000 0.839 60 L CB 0.208 42.209 42.059 -0.096 0.000 1.133 60 L HN 0.514 nan 8.230 nan 0.000 0.453 61 L N 5.130 126.320 121.223 -0.055 0.000 2.685 61 L HA 0.335 4.675 4.340 -0.001 0.000 0.233 61 L C -0.036 176.796 176.870 -0.063 0.000 1.173 61 L CA 0.204 55.007 54.840 -0.062 0.000 0.961 61 L CB -0.314 41.675 42.059 -0.116 0.000 1.217 61 L HN 0.519 nan 8.230 nan 0.000 0.478 62 I N -0.391 120.138 120.570 -0.069 0.000 2.533 62 I HA 0.310 4.480 4.170 -0.001 0.000 0.290 62 I C -0.107 175.987 176.117 -0.038 0.000 1.056 62 I CA -0.850 60.423 61.300 -0.046 0.000 1.057 62 I CB 2.016 39.983 38.000 -0.055 0.000 1.240 62 I HN -0.046 nan 8.210 nan 0.000 0.423 63 R N 4.548 125.049 120.500 0.002 0.000 2.449 63 R HA 0.120 4.460 4.340 -0.001 0.000 0.296 63 R C 1.054 177.376 176.300 0.037 0.000 1.047 63 R CA -0.081 56.027 56.100 0.013 0.000 1.018 63 R CB 0.190 30.503 30.300 0.022 0.000 0.962 63 R HN 0.475 nan 8.270 nan 0.000 0.428 64 K N 1.678 122.093 120.400 0.024 0.000 2.107 64 K HA -0.268 4.052 4.320 -0.001 0.000 0.211 64 K C 1.595 178.258 176.600 0.105 0.000 1.049 64 K CA 1.515 57.836 56.287 0.057 0.000 0.927 64 K CB -0.288 32.231 32.500 0.031 0.000 0.714 64 K HN 0.325 nan 8.250 nan 0.000 0.452 65 L N 1.156 122.417 121.223 0.064 0.000 2.005 65 L HA -0.070 4.269 4.340 -0.001 0.000 0.207 65 L C -1.142 175.756 176.870 0.047 0.000 1.072 65 L CA 1.648 56.516 54.840 0.046 0.000 0.744 65 L CB -1.042 41.034 42.059 0.028 0.000 0.895 65 L HN 0.015 nan 8.230 nan 0.000 0.433 66 P HA -0.204 nan 4.420 nan 0.000 0.216 66 P C 1.681 179.016 177.300 0.058 0.000 1.150 66 P CA 1.442 64.572 63.100 0.050 0.000 0.837 66 P CB -0.191 31.545 31.700 0.060 0.000 0.786 67 F N 0.748 120.673 119.950 -0.042 0.000 2.075 67 F HA -0.212 4.314 4.527 -0.001 0.000 0.297 67 F C 2.558 178.302 175.800 -0.094 0.000 1.113 67 F CA 1.666 59.631 58.000 -0.058 0.000 1.218 67 F CB -0.867 38.102 39.000 -0.051 0.000 0.984 67 F HN -0.187 nan 8.300 nan 0.000 0.472 68 Q N 0.636 120.465 119.800 0.047 0.000 2.133 68 Q HA -0.261 4.079 4.340 -0.001 0.000 0.208 68 Q C 2.291 178.187 176.000 -0.173 0.000 0.991 68 Q CA 2.283 58.034 55.803 -0.086 0.000 0.867 68 Q CB -0.287 28.443 28.738 -0.013 0.000 0.911 68 Q HN 0.383 nan 8.270 nan 0.000 0.417 69 R N -0.791 119.643 120.500 -0.110 0.000 2.075 69 R HA -0.115 4.225 4.340 -0.001 0.000 0.232 69 R C 2.215 178.423 176.300 -0.153 0.000 1.126 69 R CA 1.253 57.292 56.100 -0.101 0.000 0.963 69 R CB -0.428 29.841 30.300 -0.052 0.000 0.858 69 R HN 0.287 nan 8.270 nan 0.000 0.435 70 L N 0.631 121.722 121.223 -0.220 0.000 2.093 70 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 70 L C 2.008 178.670 176.870 -0.346 0.000 1.085 70 L CA 1.454 56.135 54.840 -0.266 0.000 0.755 70 L CB -0.195 41.679 42.059 -0.308 0.000 0.904 70 L HN -0.094 nan 8.230 nan 0.000 0.435 71 V N -0.253 119.358 119.914 -0.506 0.000 2.244 71 V HA -0.255 3.865 4.120 -0.001 0.000 0.244 71 V C 2.652 178.531 176.094 -0.358 0.000 1.042 71 V CA 1.964 63.950 62.300 -0.525 0.000 1.006 71 V CB -0.649 30.741 31.823 -0.722 0.000 0.641 71 V HN 0.409 nan 8.190 nan 0.000 0.446 72 R N -0.172 120.126 120.500 -0.337 0.000 2.105 72 R HA -0.214 4.125 4.340 -0.001 0.000 0.239 72 R C 2.390 178.692 176.300 0.005 0.000 1.135 72 R CA 1.785 57.828 56.100 -0.095 0.000 0.967 72 R CB -0.374 29.892 30.300 -0.057 0.000 0.861 72 R HN 0.670 nan 8.270 nan 0.000 0.442 73 E N 1.197 121.366 120.200 -0.053 0.000 2.023 73 E HA -0.214 4.136 4.350 -0.001 0.000 0.196 73 E C 1.949 178.554 176.600 0.008 0.000 1.003 73 E CA 1.389 57.777 56.400 -0.020 0.000 0.809 73 E CB -0.074 29.598 29.700 -0.046 0.000 0.755 73 E HN 0.284 nan 8.360 nan 0.000 0.449 74 I N 0.982 121.535 120.570 -0.028 0.000 2.361 74 I HA -0.242 3.927 4.170 -0.001 0.000 0.251 74 I C 2.534 178.694 176.117 0.073 0.000 1.133 74 I CA 0.939 62.239 61.300 0.000 0.000 1.413 74 I CB -0.254 37.701 38.000 -0.074 0.000 1.073 74 I HN 0.195 nan 8.210 nan 0.000 0.424 75 A N -0.142 122.739 122.820 0.101 0.000 1.897 75 A HA -0.225 4.094 4.320 -0.001 0.000 0.215 75 A C 2.313 180.021 177.584 0.207 0.000 1.181 75 A CA 1.365 53.518 52.037 0.194 0.000 0.620 75 A CB -0.502 18.729 19.000 0.385 0.000 0.821 75 A HN 0.441 nan 8.150 nan 0.000 0.443 76 Q N -0.530 119.364 119.800 0.157 0.000 2.083 76 Q HA -0.156 4.184 4.340 -0.001 0.000 0.198 76 Q C 0.473 176.537 176.000 0.107 0.000 0.969 76 Q CA 1.216 57.088 55.803 0.115 0.000 0.838 76 Q CB -0.069 28.719 28.738 0.084 0.000 0.900 76 Q HN 0.472 nan 8.270 nan 0.000 0.436 77 D N -0.716 119.750 120.400 0.109 0.000 2.389 77 D HA -0.070 4.570 4.640 -0.001 0.000 0.250 77 D C 0.077 176.475 176.300 0.163 0.000 1.136 77 D CA 0.522 54.581 54.000 0.099 0.000 0.945 77 D CB 0.067 40.915 40.800 0.080 0.000 0.890 77 D HN 0.254 nan 8.370 nan 0.000 0.525 78 F N -0.684 119.269 119.950 0.006 0.000 2.839 78 F HA 0.190 4.717 4.527 -0.001 0.000 0.355 78 F C -0.085 175.715 175.800 -0.000 0.000 0.904 78 F CA -0.099 57.903 58.000 0.003 0.000 1.098 78 F CB 0.980 39.985 39.000 0.008 0.000 0.982 78 F HN -0.377 nan 8.300 nan 0.000 0.600 79 K N 1.550 122.048 120.400 0.164 0.000 2.582 79 K HA 0.168 4.487 4.320 -0.001 0.000 0.259 79 K C -1.004 175.632 176.600 0.060 0.000 0.973 79 K CA 0.010 56.345 56.287 0.081 0.000 0.880 79 K CB 1.157 33.734 32.500 0.128 0.000 1.310 79 K HN 0.126 nan 8.250 nan 0.000 0.443 80 T N 0.946 115.514 114.554 0.024 0.000 2.908 80 T HA 0.128 4.478 4.350 -0.001 0.000 0.301 80 T C -0.219 174.490 174.700 0.015 0.000 1.019 80 T CA 0.105 62.217 62.100 0.019 0.000 1.152 80 T CB -0.063 68.807 68.868 0.004 0.000 0.966 80 T HN 0.584 nan 8.240 nan 0.000 0.540 81 D N 1.122 121.535 120.400 0.022 0.000 3.666 81 D HA -0.108 4.532 4.640 -0.001 0.000 0.220 81 D C -0.837 175.459 176.300 -0.007 0.000 1.105 81 D CA 0.809 54.819 54.000 0.016 0.000 1.111 81 D CB -0.834 39.971 40.800 0.008 0.000 0.790 81 D HN 0.658 nan 8.370 nan 0.000 0.389 82 L N 1.749 122.966 121.223 -0.011 0.000 2.401 82 L HA 0.560 4.900 4.340 -0.001 0.000 0.266 82 L C 0.664 177.452 176.870 -0.137 0.000 0.991 82 L CA -1.016 53.757 54.840 -0.111 0.000 0.818 82 L CB 1.938 43.886 42.059 -0.186 0.000 1.321 82 L HN 0.096 nan 8.230 nan 0.000 0.413 83 R N 1.544 121.917 120.500 -0.212 0.000 2.674 83 R HA 0.698 5.038 4.340 -0.001 0.000 0.266 83 R C -1.533 174.556 176.300 -0.352 0.000 1.016 83 R CA -0.712 55.312 56.100 -0.125 0.000 1.062 83 R CB 1.726 32.002 30.300 -0.041 0.000 1.142 83 R HN 0.279 nan 8.270 nan 0.000 0.517 84 F N 0.306 120.260 119.950 0.007 0.000 2.561 84 F HA 0.237 4.764 4.527 -0.000 0.000 0.313 84 F C 0.240 176.048 175.800 0.013 0.000 1.126 84 F CA -0.830 57.175 58.000 0.009 0.000 0.918 84 F CB 2.037 41.043 39.000 0.010 0.000 1.199 84 F HN 0.182 nan 8.300 nan 0.000 0.444 85 Q N 1.531 121.440 119.800 0.182 0.000 2.337 85 Q HA 0.090 4.429 4.340 -0.001 0.000 0.270 85 Q C 1.272 177.353 176.000 0.136 0.000 1.002 85 Q CA 0.372 56.248 55.803 0.121 0.000 0.888 85 Q CB 1.223 30.009 28.738 0.079 0.000 1.222 85 Q HN 0.939 nan 8.270 nan 0.000 0.400 86 S N 1.414 117.171 115.700 0.095 0.000 2.380 86 S HA -0.287 4.183 4.470 -0.001 0.000 0.229 86 S C 1.918 176.558 174.600 0.067 0.000 1.043 86 S CA 1.890 60.135 58.200 0.074 0.000 1.038 86 S CB -0.525 62.706 63.200 0.052 0.000 0.872 86 S HN 0.746 nan 8.310 nan 0.000 0.456 87 S N 3.549 119.286 115.700 0.062 0.000 2.353 87 S HA -0.032 4.438 4.470 -0.001 0.000 0.222 87 S C 2.206 176.847 174.600 0.069 0.000 1.035 87 S CA 1.099 59.330 58.200 0.053 0.000 1.025 87 S CB -1.356 61.870 63.200 0.044 0.000 0.902 87 S HN 0.928 nan 8.310 nan 0.000 0.440 88 A N 1.647 124.527 122.820 0.100 0.000 1.948 88 A HA -0.042 4.277 4.320 -0.001 0.000 0.220 88 A C 2.428 180.094 177.584 0.138 0.000 1.177 88 A CA 2.013 54.132 52.037 0.136 0.000 0.636 88 A CB -1.250 17.875 19.000 0.208 0.000 0.815 88 A HN 0.507 nan 8.150 nan 0.000 0.449 89 V N -0.326 119.656 119.914 0.113 0.000 2.270 89 V HA -0.316 3.803 4.120 -0.001 0.000 0.245 89 V C 2.609 178.780 176.094 0.128 0.000 1.043 89 V CA 2.291 64.642 62.300 0.084 0.000 1.014 89 V CB -0.909 30.934 31.823 0.033 0.000 0.645 89 V HN 0.597 nan 8.190 nan 0.000 0.447 90 M N 0.722 120.356 119.600 0.057 0.000 2.086 90 M HA -0.085 4.394 4.480 -0.001 0.000 0.261 90 M C 2.451 178.745 176.300 -0.011 0.000 1.067 90 M CA 2.168 57.462 55.300 -0.010 0.000 1.116 90 M CB -0.848 31.747 32.600 -0.009 0.000 1.348 90 M HN 0.317 nan 8.290 nan 0.000 0.407 91 A N 0.572 123.409 122.820 0.028 0.000 1.903 91 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 91 A C 2.207 179.814 177.584 0.038 0.000 1.191 91 A CA 1.965 54.020 52.037 0.030 0.000 0.638 91 A CB -1.012 18.016 19.000 0.047 0.000 0.823 91 A HN 0.427 nan 8.150 nan 0.000 0.451 92 L N -0.823 120.451 121.223 0.085 0.000 2.027 92 L HA -0.176 4.164 4.340 -0.001 0.000 0.206 92 L C 2.720 179.661 176.870 0.119 0.000 1.074 92 L CA 2.395 57.318 54.840 0.138 0.000 0.745 92 L CB -0.540 41.648 42.059 0.214 0.000 0.898 92 L HN 0.620 nan 8.230 nan 0.000 0.433 93 Q N -0.880 118.885 119.800 -0.058 0.000 2.061 93 Q HA -0.236 4.104 4.340 -0.001 0.000 0.204 93 Q C 2.052 177.880 176.000 -0.287 0.000 0.984 93 Q CA 1.673 57.113 55.803 -0.605 0.000 0.846 93 Q CB -0.005 28.188 28.738 -0.907 0.000 0.902 93 Q HN 0.439 nan 8.270 nan 0.000 0.421 94 E N 0.223 120.332 120.200 -0.151 0.000 2.070 94 E HA -0.242 4.107 4.350 -0.001 0.000 0.197 94 E C 1.873 178.454 176.600 -0.031 0.000 1.004 94 E CA 1.286 57.640 56.400 -0.076 0.000 0.805 94 E CB -0.386 29.291 29.700 -0.040 0.000 0.744 94 E HN 0.492 nan 8.360 nan 0.000 0.451 95 A N 1.190 124.006 122.820 -0.006 0.000 1.851 95 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 95 A C 2.559 180.176 177.584 0.055 0.000 1.195 95 A CA 2.175 54.228 52.037 0.027 0.000 0.622 95 A CB -0.770 18.246 19.000 0.027 0.000 0.831 95 A HN 0.229 nan 8.150 nan 0.000 0.444 96 S N -0.119 115.612 115.700 0.053 0.000 2.359 96 S HA -0.224 4.246 4.470 -0.001 0.000 0.223 96 S C 1.901 176.575 174.600 0.125 0.000 1.039 96 S CA 1.724 59.989 58.200 0.108 0.000 1.042 96 S CB -0.453 62.868 63.200 0.201 0.000 0.915 96 S HN 0.678 nan 8.310 nan 0.000 0.439 97 E N 1.260 121.474 120.200 0.024 0.000 2.017 97 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 97 E C 2.484 179.121 176.600 0.061 0.000 0.997 97 E CA 1.010 57.427 56.400 0.028 0.000 0.804 97 E CB -0.372 29.301 29.700 -0.045 0.000 0.757 97 E HN 0.492 nan 8.360 nan 0.000 0.448 98 A N 0.964 123.813 122.820 0.047 0.000 1.997 98 A HA -0.260 4.059 4.320 -0.001 0.000 0.221 98 A C 2.021 179.644 177.584 0.065 0.000 1.172 98 A CA 1.826 53.892 52.037 0.048 0.000 0.645 98 A CB -0.834 18.191 19.000 0.041 0.000 0.813 98 A HN 0.469 nan 8.150 nan 0.000 0.454 99 Y N 0.202 120.487 120.300 -0.025 0.000 2.109 99 Y HA -0.108 4.442 4.550 -0.000 0.000 0.285 99 Y C 1.935 177.782 175.900 -0.088 0.000 1.131 99 Y CA 1.873 59.946 58.100 -0.046 0.000 1.121 99 Y CB -0.506 37.928 38.460 -0.043 0.000 0.987 99 Y HN 0.203 nan 8.280 nan 0.000 0.495 100 L N -0.637 120.486 121.223 -0.167 0.000 1.971 100 L HA -0.282 4.057 4.340 -0.001 0.000 0.215 100 L C 2.445 179.173 176.870 -0.237 0.000 1.072 100 L CA 1.667 56.286 54.840 -0.369 0.000 0.758 100 L CB -1.302 40.741 42.059 -0.026 0.000 0.889 100 L HN 0.133 nan 8.230 nan 0.000 0.433 101 V N 0.288 120.233 119.914 0.052 0.000 2.240 101 V HA -0.470 3.650 4.120 -0.001 0.000 0.257 101 V C 2.726 178.832 176.094 0.021 0.000 1.067 101 V CA 2.456 64.822 62.300 0.110 0.000 1.067 101 V CB -1.183 30.672 31.823 0.054 0.000 0.683 101 V HN 0.601 nan 8.190 nan 0.000 0.461 102 A N -0.735 122.032 122.820 -0.088 0.000 1.877 102 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 102 A C 2.123 179.584 177.584 -0.205 0.000 1.186 102 A CA 2.241 54.208 52.037 -0.118 0.000 0.620 102 A CB -0.657 18.277 19.000 -0.110 0.000 0.822 102 A HN 0.531 nan 8.150 nan 0.000 0.443 103 L N -0.969 119.990 121.223 -0.440 0.000 1.971 103 L HA -0.167 4.172 4.340 -0.001 0.000 0.215 103 L C 2.173 178.863 176.870 -0.300 0.000 1.072 103 L CA 2.244 56.777 54.840 -0.512 0.000 0.758 103 L CB -1.279 40.257 42.059 -0.873 0.000 0.889 103 L HN 0.327 nan 8.230 nan 0.000 0.433 104 F N 0.754 120.609 119.950 -0.157 0.000 2.115 104 F HA -0.262 4.265 4.527 -0.000 0.000 0.300 104 F C 2.535 178.290 175.800 -0.074 0.000 1.092 104 F CA 1.903 59.845 58.000 -0.097 0.000 1.245 104 F CB -1.048 37.902 39.000 -0.084 0.000 0.995 104 F HN 0.304 nan 8.300 nan 0.000 0.481 105 E N -0.124 120.140 120.200 0.106 0.000 2.070 105 E HA -0.239 4.111 4.350 -0.001 0.000 0.197 105 E C 1.859 178.472 176.600 0.022 0.000 1.004 105 E CA 1.620 58.049 56.400 0.048 0.000 0.805 105 E CB -0.256 29.454 29.700 0.017 0.000 0.744 105 E HN 0.369 nan 8.360 nan 0.000 0.451 106 D N -0.329 120.063 120.400 -0.014 0.000 2.178 106 D HA -0.086 4.554 4.640 -0.001 0.000 0.202 106 D C 1.945 178.239 176.300 -0.009 0.000 0.974 106 D CA 1.207 55.191 54.000 -0.026 0.000 0.841 106 D CB -0.402 40.362 40.800 -0.060 0.000 0.953 106 D HN 0.139 nan 8.370 nan 0.000 0.478 107 T N 0.543 115.100 114.554 0.004 0.000 2.821 107 T HA -0.154 4.196 4.350 -0.001 0.000 0.267 107 T C 1.727 176.461 174.700 0.056 0.000 1.046 107 T CA 1.077 63.199 62.100 0.037 0.000 1.139 107 T CB -0.254 68.670 68.868 0.093 0.000 0.871 107 T HN 0.057 nan 8.240 nan 0.000 0.454 108 N N 1.488 120.226 118.700 0.064 0.000 2.036 108 N HA -0.073 4.667 4.740 -0.001 0.000 0.195 108 N C 1.692 177.227 175.510 0.042 0.000 1.037 108 N CA 1.330 54.410 53.050 0.049 0.000 0.855 108 N CB -0.549 37.963 38.487 0.043 0.000 1.033 108 N HN 0.397 nan 8.380 nan 0.000 0.423 109 L N -0.708 120.537 121.223 0.037 0.000 2.131 109 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 109 L C 2.494 179.403 176.870 0.065 0.000 1.092 109 L CA 0.673 55.539 54.840 0.045 0.000 0.759 109 L CB -0.834 41.243 42.059 0.030 0.000 0.903 109 L HN 0.273 nan 8.230 nan 0.000 0.435 110 C N 0.475 119.801 119.300 0.043 0.000 2.432 110 C HA -0.147 4.313 4.460 -0.001 0.000 0.277 110 C C 3.266 178.303 174.990 0.079 0.000 1.249 110 C CA 0.836 59.880 59.018 0.044 0.000 1.725 110 C CB -1.054 26.695 27.740 0.015 0.000 2.028 110 C HN 0.642 nan 8.230 nan 0.000 0.477 111 A N 0.920 123.777 122.820 0.061 0.000 1.851 111 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 111 A C 1.955 179.574 177.584 0.059 0.000 1.195 111 A CA 1.929 53.998 52.037 0.054 0.000 0.622 111 A CB -0.744 18.279 19.000 0.038 0.000 0.831 111 A HN 0.590 nan 8.150 nan 0.000 0.444 112 I N -0.943 119.661 120.570 0.056 0.000 2.315 112 I HA -0.304 3.865 4.170 -0.001 0.000 0.251 112 I C 2.529 178.677 176.117 0.051 0.000 1.125 112 I CA 1.658 62.984 61.300 0.043 0.000 1.392 112 I CB -0.607 37.416 38.000 0.038 0.000 1.065 112 I HN 0.527 nan 8.210 nan 0.000 0.424 113 H N 1.622 120.695 119.070 0.004 0.000 2.423 113 H HA 0.003 4.558 4.556 -0.000 0.000 0.297 113 H C 2.028 177.358 175.328 0.003 0.000 1.075 113 H CA 1.433 57.483 56.048 0.003 0.000 1.342 113 H CB 0.334 30.098 29.762 0.003 0.000 1.395 113 H HN 0.345 nan 8.280 nan 0.000 0.530 114 A N 0.810 123.689 122.820 0.098 0.000 2.276 114 A HA 0.066 4.385 4.320 -0.001 0.000 0.212 114 A C 1.020 178.599 177.584 -0.009 0.000 1.230 114 A CA 0.367 52.435 52.037 0.052 0.000 0.844 114 A CB -0.319 18.724 19.000 0.073 0.000 0.860 114 A HN 0.516 nan 8.150 nan 0.000 0.486 115 K N -1.552 118.825 120.400 -0.039 0.000 3.209 115 K HA -0.186 4.133 4.320 -0.001 0.000 0.289 115 K C 0.358 176.950 176.600 -0.012 0.000 1.191 115 K CA 1.057 57.323 56.287 -0.036 0.000 0.851 115 K CB -1.150 31.324 32.500 -0.044 0.000 1.242 115 K HN 0.647 nan 8.250 nan 0.000 0.480 116 R N -0.165 120.336 120.500 0.002 0.000 2.797 116 R HA 0.462 4.802 4.340 -0.001 0.000 0.251 116 R C 0.931 177.236 176.300 0.008 0.000 1.107 116 R CA -0.325 55.780 56.100 0.008 0.000 1.084 116 R CB 1.397 31.708 30.300 0.017 0.000 1.205 116 R HN -0.014 nan 8.270 nan 0.000 0.515 117 V N -0.688 119.230 119.914 0.006 0.000 3.539 117 V HA 0.126 4.245 4.120 -0.001 0.000 0.262 117 V C 0.029 176.125 176.094 0.003 0.000 1.381 117 V CA 0.306 62.609 62.300 0.004 0.000 1.060 117 V CB 1.315 33.137 31.823 -0.000 0.000 0.842 117 V HN 0.700 nan 8.190 nan 0.000 0.445 118 T N 3.905 118.463 114.554 0.006 0.000 2.771 118 T HA 0.638 4.988 4.350 -0.001 0.000 0.281 118 T C -0.124 174.584 174.700 0.013 0.000 0.982 118 T CA -0.142 61.961 62.100 0.004 0.000 0.978 118 T CB 1.779 70.648 68.868 0.001 0.000 0.930 118 T HN 0.359 nan 8.240 nan 0.000 0.447 119 I N 2.347 122.925 120.570 0.014 0.000 2.529 119 I HA 0.606 4.775 4.170 -0.001 0.000 0.284 119 I C -0.082 176.057 176.117 0.036 0.000 1.082 119 I CA -0.486 60.835 61.300 0.034 0.000 1.406 119 I CB 0.314 38.344 38.000 0.051 0.000 1.405 119 I HN 0.665 nan 8.210 nan 0.000 0.548 120 M N 3.917 123.542 119.600 0.042 0.000 2.618 120 M HA 0.562 5.042 4.480 -0.001 0.000 0.281 120 M C -2.490 173.834 176.300 0.041 0.000 1.267 120 M CA -1.787 53.536 55.300 0.038 0.000 0.845 120 M CB 1.342 33.957 32.600 0.026 0.000 1.732 120 M HN 0.080 nan 8.290 nan 0.000 0.461 121 P HA -0.224 nan 4.420 nan 0.000 0.220 121 P C 0.789 178.104 177.300 0.024 0.000 1.155 121 P CA 1.958 65.077 63.100 0.031 0.000 0.880 121 P CB -0.141 31.574 31.700 0.025 0.000 0.790 122 K N -0.916 119.497 120.400 0.022 0.000 2.160 122 K HA -0.178 4.142 4.320 -0.001 0.000 0.206 122 K C 1.545 178.155 176.600 0.017 0.000 1.047 122 K CA 1.537 57.835 56.287 0.018 0.000 0.930 122 K CB -0.649 31.863 32.500 0.020 0.000 0.720 122 K HN 0.273 nan 8.250 nan 0.000 0.450 123 D N 1.060 121.474 120.400 0.023 0.000 2.085 123 D HA -0.056 4.583 4.640 -0.001 0.000 0.199 123 D C 2.063 178.366 176.300 0.007 0.000 0.981 123 D CA 0.830 54.842 54.000 0.020 0.000 0.834 123 D CB -0.379 40.442 40.800 0.035 0.000 0.992 123 D HN 0.089 nan 8.370 nan 0.000 0.457 124 I N 1.181 121.757 120.570 0.010 0.000 2.194 124 I HA -0.348 3.822 4.170 -0.001 0.000 0.246 124 I C 2.535 178.642 176.117 -0.016 0.000 1.093 124 I CA 1.279 62.569 61.300 -0.017 0.000 1.355 124 I CB -0.200 37.791 38.000 -0.014 0.000 1.046 124 I HN 0.044 nan 8.210 nan 0.000 0.413 125 Q N -0.018 119.781 119.800 -0.003 0.000 1.985 125 Q HA -0.295 4.044 4.340 -0.001 0.000 0.207 125 Q C 2.335 178.331 176.000 -0.008 0.000 0.996 125 Q CA 2.051 57.853 55.803 -0.002 0.000 0.851 125 Q CB -0.440 28.300 28.738 0.004 0.000 0.921 125 Q HN 0.389 nan 8.270 nan 0.000 0.418 126 L N 0.568 121.785 121.223 -0.010 0.000 2.042 126 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 126 L C 2.193 179.047 176.870 -0.027 0.000 1.076 126 L CA 2.153 56.982 54.840 -0.019 0.000 0.749 126 L CB -0.778 41.268 42.059 -0.022 0.000 0.893 126 L HN 0.213 nan 8.230 nan 0.000 0.432 127 A N -0.499 122.302 122.820 -0.030 0.000 1.865 127 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 127 A C 2.453 180.015 177.584 -0.038 0.000 1.191 127 A CA 2.127 54.138 52.037 -0.043 0.000 0.623 127 A CB -0.607 18.357 19.000 -0.061 0.000 0.826 127 A HN 0.502 nan 8.150 nan 0.000 0.444 128 R N -1.477 119.007 120.500 -0.028 0.000 2.148 128 R HA -0.003 4.337 4.340 -0.001 0.000 0.223 128 R C 2.476 178.775 176.300 -0.001 0.000 1.088 128 R CA 1.206 57.303 56.100 -0.006 0.000 0.985 128 R CB -0.180 30.124 30.300 0.007 0.000 0.880 128 R HN 0.556 nan 8.270 nan 0.000 0.451 129 R N 0.548 121.044 120.500 -0.007 0.000 2.073 129 R HA -0.010 4.330 4.340 -0.001 0.000 0.229 129 R C 1.971 178.266 176.300 -0.009 0.000 1.120 129 R CA 1.136 57.232 56.100 -0.006 0.000 0.967 129 R CB -0.023 30.272 30.300 -0.008 0.000 0.862 129 R HN 0.140 nan 8.270 nan 0.000 0.436 130 I N 0.017 120.577 120.570 -0.017 0.000 2.406 130 I HA -0.169 4.001 4.170 -0.001 0.000 0.249 130 I C 2.380 178.490 176.117 -0.013 0.000 1.122 130 I CA 0.868 62.156 61.300 -0.019 0.000 1.431 130 I CB -0.075 37.906 38.000 -0.032 0.000 1.087 130 I HN 0.135 nan 8.210 nan 0.000 0.424 131 R N 0.833 121.327 120.500 -0.011 0.000 2.091 131 R HA -0.077 4.263 4.340 -0.001 0.000 0.238 131 R C 0.757 177.062 176.300 0.008 0.000 1.136 131 R CA 1.141 57.241 56.100 -0.000 0.000 0.959 131 R CB -0.373 29.931 30.300 0.007 0.000 0.856 131 R HN 0.482 nan 8.270 nan 0.000 0.437 132 G N 1.036 109.840 108.800 0.008 0.000 3.026 132 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.252 132 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.252 132 G C -0.086 174.822 174.900 0.013 0.000 1.070 132 G CA 0.141 45.245 45.100 0.008 0.000 1.183 132 G HN 0.541 nan 8.290 nan 0.000 0.571 133 E N -1.006 119.203 120.200 0.015 0.000 2.614 133 E HA 0.193 4.542 4.350 -0.001 0.000 0.192 133 E C 1.292 177.898 176.600 0.012 0.000 0.930 133 E CA -0.389 56.020 56.400 0.015 0.000 1.346 133 E CB 0.488 30.207 29.700 0.032 0.000 1.252 133 E HN 0.370 nan 8.360 nan 0.000 0.647 134 R N 0.766 121.272 120.500 0.010 0.000 2.612 134 R HA 0.388 4.728 4.340 -0.001 0.000 0.260 134 R C 0.697 177.000 176.300 0.004 0.000 0.943 134 R CA 0.633 56.737 56.100 0.007 0.000 1.036 134 R CB 0.953 31.258 30.300 0.007 0.000 1.520 134 R HN 0.124 nan 8.270 nan 0.000 0.563 135 A N 0.000 122.822 122.820 0.003 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 135 A CA 0.000 52.037 52.037 0.001 0.000 0.836 135 A CB 0.000 19.000 19.000 0.000 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486