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 3c6f_1_D DATA FIRST_RESID 94 DATA SEQUENCE PNIVIRKGEL QYKVMKKNKI DINQLQSMLR QAGSFSIQEV EYAIMETNGM DATA SEQUENCE VSVLPKSDFD KPTNKDMQIP SKSVSLPITL IIDGEIVRDN LKEAGVDEQW DATA SEQUENCE LKQEMKKKNI DKTEDVLFAE WHKNKPLYTV TYEQSRST 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 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P C 0.000 177.296 177.300 -0.006 0.000 1.155 94 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 94 P CB 0.000 31.692 31.700 -0.014 0.000 0.726 95 N N 2.219 120.917 118.700 -0.003 0.000 2.455 95 N HA 0.339 5.079 4.740 -0.000 0.000 0.280 95 N C -0.068 175.449 175.510 0.013 0.000 1.055 95 N CA -0.206 52.845 53.050 0.001 0.000 0.961 95 N CB 1.579 40.063 38.487 -0.005 0.000 1.121 95 N HN 0.417 nan 8.380 nan 0.000 0.476 96 I N 2.588 123.173 120.570 0.026 0.000 2.294 96 I HA 0.009 4.179 4.170 -0.000 0.000 0.295 96 I C 1.700 177.847 176.117 0.051 0.000 1.098 96 I CA -0.422 60.911 61.300 0.055 0.000 1.277 96 I CB 0.609 38.661 38.000 0.086 0.000 1.434 96 I HN 0.357 nan 8.210 nan 0.000 0.498 97 V N 4.449 124.388 119.914 0.043 0.000 3.052 97 V HA 0.227 4.347 4.120 -0.000 0.000 0.254 97 V C 0.757 176.871 176.094 0.034 0.000 1.100 97 V CA 0.691 63.008 62.300 0.028 0.000 1.112 97 V CB -0.373 31.457 31.823 0.012 0.000 0.738 97 V HN 0.533 nan 8.190 nan 0.000 0.469 98 I N 1.240 121.838 120.570 0.048 0.000 2.468 98 I HA 0.514 4.684 4.170 -0.000 0.000 0.285 98 I C -0.314 175.821 176.117 0.029 0.000 1.039 98 I CA -0.431 60.881 61.300 0.020 0.000 1.074 98 I CB 1.995 39.991 38.000 -0.008 0.000 1.228 98 I HN 0.079 nan 8.210 nan 0.000 0.436 99 R N 6.274 126.764 120.500 -0.017 0.000 2.437 99 R HA 0.352 4.692 4.340 -0.000 0.000 0.310 99 R C -0.120 176.039 176.300 -0.234 0.000 0.955 99 R CA -0.557 55.511 56.100 -0.053 0.000 0.851 99 R CB 0.879 31.230 30.300 0.084 0.000 1.161 99 R HN 0.412 nan 8.270 nan 0.000 0.446 100 K N 2.581 122.627 120.400 -0.591 0.000 2.975 100 K HA -0.237 4.083 4.320 -0.000 0.000 0.257 100 K C 0.482 176.932 176.600 -0.250 0.000 1.005 100 K CA 1.332 57.357 56.287 -0.437 0.000 0.738 100 K CB -1.394 30.991 32.500 -0.191 0.000 1.236 100 K HN 1.169 nan 8.250 nan 0.000 0.483 101 G N -0.523 108.130 108.800 -0.246 0.000 2.175 101 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 101 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 101 G C -0.277 174.573 174.900 -0.085 0.000 0.982 101 G CA 0.290 45.310 45.100 -0.133 0.000 0.641 101 G HN 0.311 nan 8.290 nan 0.000 0.527 102 E N 0.240 120.393 120.200 -0.078 0.000 2.175 102 E HA 0.497 4.847 4.350 -0.000 0.000 0.278 102 E C 0.414 177.005 176.600 -0.016 0.000 0.969 102 E CA -0.793 55.584 56.400 -0.037 0.000 0.796 102 E CB 1.713 31.397 29.700 -0.026 0.000 1.104 102 E HN 0.312 nan 8.360 nan 0.000 0.395 103 L N 3.418 124.642 121.223 0.002 0.000 2.500 103 L HA -0.048 4.292 4.340 -0.000 0.000 0.272 103 L C 0.772 177.680 176.870 0.063 0.000 1.149 103 L CA 0.181 55.041 54.840 0.034 0.000 0.897 103 L CB 0.073 42.161 42.059 0.049 0.000 1.178 103 L HN 0.160 nan 8.230 nan 0.000 0.473 104 Q N 4.291 124.129 119.800 0.063 0.000 2.423 104 Q HA -0.012 4.328 4.340 -0.000 0.000 0.235 104 Q C 0.305 176.364 176.000 0.099 0.000 1.100 104 Q CA -0.017 55.828 55.803 0.071 0.000 0.908 104 Q CB 0.533 29.298 28.738 0.044 0.000 1.312 104 Q HN 0.613 nan 8.270 nan 0.000 0.497 105 Y N 3.902 124.199 120.300 -0.005 0.000 2.373 105 Y HA -0.199 4.351 4.550 -0.000 0.000 0.293 105 Y C 1.884 177.782 175.900 -0.003 0.000 1.129 105 Y CA 1.361 59.458 58.100 -0.005 0.000 1.226 105 Y CB 0.514 38.970 38.460 -0.006 0.000 1.000 105 Y HN 0.472 nan 8.280 nan 0.000 0.549 106 K N -0.390 120.019 120.400 0.015 0.000 2.097 106 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 106 K C 1.751 178.299 176.600 -0.087 0.000 1.050 106 K CA 1.782 58.042 56.287 -0.045 0.000 0.938 106 K CB -0.933 31.574 32.500 0.012 0.000 0.718 106 K HN 0.343 nan 8.250 nan 0.000 0.442 107 V N -1.645 118.234 119.914 -0.059 0.000 3.129 107 V HA 0.029 4.149 4.120 -0.000 0.000 0.259 107 V C 2.048 178.089 176.094 -0.088 0.000 1.116 107 V CA 0.821 63.088 62.300 -0.056 0.000 1.127 107 V CB -0.502 31.308 31.823 -0.021 0.000 0.742 107 V HN 0.188 nan 8.190 nan 0.000 0.474 108 M N -0.387 119.131 119.600 -0.138 0.000 2.288 108 M HA 0.046 4.526 4.480 -0.000 0.000 0.266 108 M C 2.268 178.437 176.300 -0.219 0.000 1.072 108 M CA 1.329 56.532 55.300 -0.162 0.000 1.132 108 M CB -0.189 32.314 32.600 -0.161 0.000 1.386 108 M HN 0.201 nan 8.290 nan 0.000 0.432 109 K N 0.485 120.695 120.400 -0.317 0.000 2.025 109 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 109 K C 1.933 178.448 176.600 -0.142 0.000 1.049 109 K CA 1.197 57.325 56.287 -0.264 0.000 0.933 109 K CB -0.366 31.954 32.500 -0.300 0.000 0.714 109 K HN 0.321 nan 8.250 nan 0.000 0.438 110 K N 1.198 121.529 120.400 -0.114 0.000 2.057 110 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 110 K C 1.552 178.117 176.600 -0.059 0.000 1.049 110 K CA 1.498 57.743 56.287 -0.071 0.000 0.931 110 K CB -0.053 32.414 32.500 -0.055 0.000 0.714 110 K HN 0.056 nan 8.250 nan 0.000 0.440 111 N N 0.169 118.832 118.700 -0.062 0.000 2.461 111 N HA 0.005 4.745 4.740 -0.000 0.000 0.188 111 N C -0.727 174.754 175.510 -0.048 0.000 1.134 111 N CA 0.156 53.178 53.050 -0.047 0.000 0.878 111 N CB 0.259 38.721 38.487 -0.041 0.000 0.972 111 N HN 0.087 nan 8.380 nan 0.000 0.456 112 K N 0.160 120.523 120.400 -0.062 0.000 3.117 112 K HA -0.165 4.155 4.320 -0.000 0.000 0.269 112 K C -1.029 175.542 176.600 -0.049 0.000 1.098 112 K CA 0.529 56.783 56.287 -0.056 0.000 0.785 112 K CB -1.773 30.704 32.500 -0.039 0.000 1.242 112 K HN 0.418 nan 8.250 nan 0.000 0.491 113 I N -1.427 119.107 120.570 -0.059 0.000 2.406 113 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 113 I C 0.556 176.647 176.117 -0.044 0.000 0.999 113 I CA -1.032 60.242 61.300 -0.043 0.000 1.124 113 I CB 1.289 39.268 38.000 -0.034 0.000 1.289 113 I HN 0.010 nan 8.210 nan 0.000 0.441 114 D N 6.356 126.745 120.400 -0.018 0.000 2.469 114 D HA 0.191 4.831 4.640 -0.000 0.000 0.278 114 D C 1.112 177.430 176.300 0.030 0.000 1.231 114 D CA -0.503 53.506 54.000 0.014 0.000 1.075 114 D CB 1.270 42.086 40.800 0.027 0.000 1.121 114 D HN 0.414 nan 8.370 nan 0.000 0.571 115 I N 0.191 120.795 120.570 0.057 0.000 2.163 115 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 115 I C 1.961 178.085 176.117 0.011 0.000 1.081 115 I CA 1.180 62.505 61.300 0.042 0.000 1.353 115 I CB -1.450 36.578 38.000 0.047 0.000 1.054 115 I HN 0.394 nan 8.210 nan 0.000 0.407 116 N N 0.342 119.047 118.700 0.009 0.000 2.381 116 N HA -0.179 4.561 4.740 -0.000 0.000 0.182 116 N C 1.850 177.352 175.510 -0.014 0.000 1.025 116 N CA 0.737 53.785 53.050 -0.004 0.000 0.888 116 N CB -0.001 38.486 38.487 0.000 0.000 0.965 116 N HN 0.412 nan 8.380 nan 0.000 0.438 117 Q N -0.161 119.632 119.800 -0.012 0.000 2.096 117 Q HA -0.036 4.304 4.340 -0.000 0.000 0.197 117 Q C 1.881 177.863 176.000 -0.029 0.000 0.964 117 Q CA 0.688 56.479 55.803 -0.020 0.000 0.838 117 Q CB -0.009 28.718 28.738 -0.017 0.000 0.906 117 Q HN 0.286 nan 8.270 nan 0.000 0.444 118 L N 0.979 122.188 121.223 -0.024 0.000 2.046 118 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 118 L C 2.052 178.892 176.870 -0.050 0.000 1.077 118 L CA 1.837 56.659 54.840 -0.030 0.000 0.747 118 L CB -0.342 41.708 42.059 -0.016 0.000 0.896 118 L HN 0.182 nan 8.230 nan 0.000 0.432 119 Q N -1.325 118.444 119.800 -0.050 0.000 2.084 119 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 119 Q C 2.428 178.361 176.000 -0.113 0.000 0.978 119 Q CA 1.771 57.528 55.803 -0.076 0.000 0.844 119 Q CB -0.304 28.401 28.738 -0.055 0.000 0.898 119 Q HN 0.618 nan 8.270 nan 0.000 0.426 120 S N 0.186 115.834 115.700 -0.087 0.000 2.370 120 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 120 S C 1.930 176.462 174.600 -0.113 0.000 1.033 120 S CA 1.123 59.265 58.200 -0.096 0.000 1.011 120 S CB -0.047 63.119 63.200 -0.058 0.000 0.852 120 S HN 0.286 nan 8.310 nan 0.000 0.457 121 M N 0.485 120.033 119.600 -0.087 0.000 2.132 121 M HA -0.030 4.450 4.480 -0.000 0.000 0.263 121 M C 2.059 178.297 176.300 -0.102 0.000 1.065 121 M CA 1.243 56.496 55.300 -0.078 0.000 1.122 121 M CB -0.463 32.106 32.600 -0.051 0.000 1.365 121 M HN 0.344 nan 8.290 nan 0.000 0.411 122 L N -0.731 120.420 121.223 -0.120 0.000 2.056 122 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 122 L C 2.595 179.319 176.870 -0.244 0.000 1.078 122 L CA 1.195 55.950 54.840 -0.141 0.000 0.749 122 L CB -0.688 41.295 42.059 -0.125 0.000 0.901 122 L HN 0.273 nan 8.230 nan 0.000 0.433 123 R N -0.020 120.256 120.500 -0.373 0.000 2.091 123 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 123 R C 2.303 178.336 176.300 -0.444 0.000 1.136 123 R CA 1.555 57.228 56.100 -0.712 0.000 0.959 123 R CB -0.305 29.572 30.300 -0.705 0.000 0.856 123 R HN 0.512 nan 8.270 nan 0.000 0.437 124 Q N -0.543 119.122 119.800 -0.225 0.000 2.224 124 Q HA -0.044 4.296 4.340 -0.000 0.000 0.203 124 Q C 1.573 177.532 176.000 -0.067 0.000 0.970 124 Q CA 1.303 57.041 55.803 -0.108 0.000 0.865 124 Q CB 0.145 28.840 28.738 -0.071 0.000 0.922 124 Q HN 0.309 nan 8.270 nan 0.000 0.445 125 A N -0.518 122.253 122.820 -0.081 0.000 2.307 125 A HA 0.391 4.711 4.320 -0.000 0.000 0.218 125 A C 1.334 178.910 177.584 -0.015 0.000 1.228 125 A CA 0.679 52.694 52.037 -0.036 0.000 0.857 125 A CB -0.027 18.955 19.000 -0.030 0.000 0.897 125 A HN 0.428 nan 8.150 nan 0.000 0.495 126 G N -1.353 107.427 108.800 -0.034 0.000 2.213 126 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.226 126 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.226 126 G C 0.289 175.267 174.900 0.130 0.000 0.992 126 G CA 0.164 45.319 45.100 0.091 0.000 0.632 126 G HN 0.660 nan 8.290 nan 0.000 0.511 127 S N 0.285 115.961 115.700 -0.041 0.000 2.422 127 S HA 0.632 5.102 4.470 -0.000 0.000 0.298 127 S C 0.338 174.856 174.600 -0.137 0.000 1.118 127 S CA -0.451 57.741 58.200 -0.013 0.000 1.083 127 S CB 0.791 63.962 63.200 -0.050 0.000 0.971 127 S HN 0.261 nan 8.310 nan 0.000 0.478 128 F N 1.995 121.907 119.950 -0.063 0.000 2.765 128 F HA 0.194 4.722 4.527 0.000 0.000 0.302 128 F C 1.406 177.162 175.800 -0.073 0.000 1.111 128 F CA -0.159 57.809 58.000 -0.053 0.000 1.359 128 F CB 0.488 39.469 39.000 -0.033 0.000 1.097 128 F HN 0.546 nan 8.300 nan 0.000 0.577 129 S N -1.093 114.598 115.700 -0.014 0.000 2.537 129 S HA 0.365 4.835 4.470 -0.000 0.000 0.270 129 S C 0.590 175.123 174.600 -0.111 0.000 1.142 129 S CA -0.762 57.400 58.200 -0.065 0.000 0.870 129 S CB 0.730 63.885 63.200 -0.075 0.000 1.112 129 S HN 0.130 nan 8.310 nan 0.000 0.466 130 I N 1.945 122.462 120.570 -0.087 0.000 2.335 130 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 130 I C 2.525 178.578 176.117 -0.107 0.000 1.129 130 I CA 1.384 62.634 61.300 -0.083 0.000 1.402 130 I CB -0.370 37.597 38.000 -0.054 0.000 1.069 130 I HN 0.752 nan 8.210 nan 0.000 0.424 131 Q N 0.601 120.324 119.800 -0.128 0.000 2.439 131 Q HA -0.188 4.152 4.340 -0.000 0.000 0.211 131 Q C 1.318 177.166 176.000 -0.254 0.000 0.978 131 Q CA 0.987 56.702 55.803 -0.147 0.000 0.897 131 Q CB -0.099 28.564 28.738 -0.124 0.000 0.956 131 Q HN 0.616 nan 8.270 nan 0.000 0.483 132 E N -0.137 119.839 120.200 -0.373 0.000 2.474 132 E HA 0.071 4.421 4.350 -0.000 0.000 0.195 132 E C -0.516 175.976 176.600 -0.179 0.000 1.039 132 E CA -0.126 55.929 56.400 -0.574 0.000 0.881 132 E CB 0.917 30.124 29.700 -0.821 0.000 0.970 132 E HN -0.024 nan 8.360 nan 0.000 0.486 133 V N 1.662 121.507 119.914 -0.115 0.000 2.370 133 V HA 0.072 4.192 4.120 -0.000 0.000 0.283 133 V C 0.853 176.910 176.094 -0.061 0.000 1.023 133 V CA -0.214 62.055 62.300 -0.052 0.000 0.857 133 V CB 1.548 33.341 31.823 -0.049 0.000 0.985 133 V HN 0.035 nan 8.190 nan 0.000 0.443 134 E N 3.923 124.094 120.200 -0.048 0.000 2.042 134 E HA 0.032 4.382 4.350 -0.000 0.000 0.189 134 E C -0.526 175.854 176.600 -0.366 0.000 0.974 134 E CA 1.201 57.488 56.400 -0.188 0.000 0.806 134 E CB 0.219 29.854 29.700 -0.109 0.000 0.769 134 E HN 0.644 nan 8.360 nan 0.000 0.451 135 Y N -0.881 119.428 120.300 0.014 0.000 2.406 135 Y HA 0.683 5.233 4.550 -0.000 0.000 0.340 135 Y C -0.745 175.156 175.900 0.001 0.000 0.975 135 Y CA -0.912 57.193 58.100 0.008 0.000 1.056 135 Y CB 2.246 40.712 38.460 0.010 0.000 1.210 135 Y HN 0.044 nan 8.280 nan 0.000 0.448 136 A N 4.419 127.334 122.820 0.157 0.000 2.356 136 A HA 0.848 5.168 4.320 -0.000 0.000 0.310 136 A C -1.257 176.373 177.584 0.078 0.000 1.075 136 A CA -0.608 51.481 52.037 0.086 0.000 0.746 136 A CB 0.595 19.617 19.000 0.036 0.000 1.221 136 A HN 0.731 nan 8.150 nan 0.000 0.443 137 I N 3.121 123.720 120.570 0.049 0.000 2.382 137 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 137 I C -0.107 176.016 176.117 0.011 0.000 1.002 137 I CA -0.414 60.903 61.300 0.029 0.000 1.135 137 I CB 1.786 39.794 38.000 0.013 0.000 1.288 137 I HN 0.556 nan 8.210 nan 0.000 0.448 138 M N 5.492 125.096 119.600 0.006 0.000 2.266 138 M HA 0.195 4.675 4.480 -0.000 0.000 0.340 138 M C -0.003 176.294 176.300 -0.006 0.000 1.486 138 M CA -0.027 55.271 55.300 -0.003 0.000 1.209 138 M CB -0.157 32.439 32.600 -0.007 0.000 1.714 138 M HN 0.452 nan 8.290 nan 0.000 0.459 139 E N 1.517 121.713 120.200 -0.007 0.000 2.374 139 E HA 0.125 4.475 4.350 -0.000 0.000 0.260 139 E C 1.276 177.871 176.600 -0.009 0.000 1.101 139 E CA 0.259 56.655 56.400 -0.008 0.000 0.907 139 E CB 0.941 30.637 29.700 -0.007 0.000 1.014 139 E HN 0.692 nan 8.360 nan 0.000 0.427 140 T N -0.796 113.753 114.554 -0.009 0.000 3.035 140 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 140 T C 1.042 175.736 174.700 -0.009 0.000 1.109 140 T CA 0.960 63.055 62.100 -0.009 0.000 1.119 140 T CB -0.194 68.668 68.868 -0.009 0.000 0.900 140 T HN 0.456 nan 8.240 nan 0.000 0.503 141 N N 1.515 120.210 118.700 -0.008 0.000 2.461 141 N HA 0.196 4.936 4.740 -0.000 0.000 0.188 141 N C 1.554 177.059 175.510 -0.009 0.000 1.134 141 N CA 0.858 53.903 53.050 -0.008 0.000 0.878 141 N CB -0.313 38.170 38.487 -0.007 0.000 0.972 141 N HN 0.644 nan 8.380 nan 0.000 0.456 142 G N -0.512 108.282 108.800 -0.010 0.000 2.238 142 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 142 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 142 G C -0.104 174.788 174.900 -0.014 0.000 0.996 142 G CA 0.160 45.253 45.100 -0.012 0.000 0.632 142 G HN 0.333 nan 8.290 nan 0.000 0.503 143 M N 1.135 120.728 119.600 -0.012 0.000 2.283 143 M HA 0.610 5.090 4.480 -0.000 0.000 0.314 143 M C 0.840 177.132 176.300 -0.013 0.000 1.153 143 M CA -0.547 54.745 55.300 -0.014 0.000 1.084 143 M CB 1.761 34.354 32.600 -0.012 0.000 1.468 143 M HN 0.621 nan 8.290 nan 0.000 0.474 144 V N -0.824 119.081 119.914 -0.015 0.000 2.532 144 V HA 0.724 4.844 4.120 -0.000 0.000 0.295 144 V C -0.532 175.559 176.094 -0.005 0.000 1.041 144 V CA -0.579 61.715 62.300 -0.010 0.000 0.926 144 V CB 1.634 33.449 31.823 -0.014 0.000 0.992 144 V HN 0.725 nan 8.190 nan 0.000 0.457 145 S N 3.135 118.837 115.700 0.004 0.000 2.449 145 S HA 0.696 5.166 4.470 -0.000 0.000 0.310 145 S C -0.408 174.207 174.600 0.025 0.000 1.096 145 S CA -0.509 57.697 58.200 0.010 0.000 1.095 145 S CB 1.482 64.687 63.200 0.008 0.000 1.007 145 S HN 0.783 nan 8.310 nan 0.000 0.474 146 V N 4.840 124.770 119.914 0.027 0.000 2.398 146 V HA 0.416 4.536 4.120 -0.000 0.000 0.286 146 V C -0.275 175.858 176.094 0.065 0.000 1.026 146 V CA -0.601 61.724 62.300 0.043 0.000 0.868 146 V CB 1.305 33.140 31.823 0.021 0.000 0.982 146 V HN 0.743 nan 8.190 nan 0.000 0.443 147 L N 7.883 129.169 121.223 0.106 0.000 2.262 147 L HA 0.462 4.802 4.340 -0.000 0.000 0.288 147 L C -2.299 174.644 176.870 0.121 0.000 1.035 147 L CA -1.661 53.256 54.840 0.129 0.000 0.820 147 L CB 2.345 44.523 42.059 0.198 0.000 1.204 147 L HN 0.465 nan 8.230 nan 0.000 0.424 148 P HA 0.140 nan 4.420 nan 0.000 0.274 148 P C -0.925 176.453 177.300 0.130 0.000 1.246 148 P CA -0.557 62.608 63.100 0.107 0.000 0.795 148 P CB 0.643 32.424 31.700 0.135 0.000 1.006 149 K N 0.411 120.905 120.400 0.157 0.000 2.414 149 K HA 0.041 4.361 4.320 -0.000 0.000 0.272 149 K C 1.618 178.323 176.600 0.176 0.000 0.993 149 K CA 0.181 56.574 56.287 0.175 0.000 0.964 149 K CB -0.044 32.605 32.500 0.248 0.000 0.925 149 K HN 0.321 nan 8.250 nan 0.000 0.487 150 S N 1.976 117.735 115.700 0.099 0.000 2.381 150 S HA -0.224 4.246 4.470 -0.000 0.000 0.230 150 S C 1.063 175.662 174.600 -0.002 0.000 1.052 150 S CA 1.975 60.204 58.200 0.049 0.000 1.068 150 S CB -0.223 62.991 63.200 0.023 0.000 0.918 150 S HN 0.576 nan 8.310 nan 0.000 0.448 151 D N -0.299 120.053 120.400 -0.080 0.000 2.263 151 D HA -0.041 4.599 4.640 -0.000 0.000 0.208 151 D C 0.956 176.968 176.300 -0.481 0.000 0.971 151 D CA 0.942 54.739 54.000 -0.338 0.000 0.867 151 D CB -0.201 40.259 40.800 -0.567 0.000 0.929 151 D HN 0.537 nan 8.370 nan 0.000 0.492 152 F N -0.257 119.705 119.950 0.019 0.000 2.682 152 F HA 0.205 4.731 4.527 -0.000 0.000 0.308 152 F C 1.071 176.889 175.800 0.030 0.000 1.093 152 F CA -0.627 57.389 58.000 0.026 0.000 1.244 152 F CB 0.463 39.482 39.000 0.031 0.000 1.052 152 F HN -0.298 nan 8.300 nan 0.000 0.573 153 D N 0.670 121.158 120.400 0.148 0.000 2.433 153 D HA 0.219 4.859 4.640 -0.000 0.000 0.255 153 D C -0.261 176.077 176.300 0.063 0.000 1.226 153 D CA 0.066 54.128 54.000 0.104 0.000 1.015 153 D CB 0.904 41.754 40.800 0.083 0.000 1.091 153 D HN -0.217 nan 8.370 nan 0.000 0.527 154 K N 0.500 120.932 120.400 0.053 0.000 2.164 154 K HA 0.482 4.802 4.320 -0.000 0.000 0.258 154 K C -2.257 174.357 176.600 0.024 0.000 0.951 154 K CA -1.634 54.675 56.287 0.036 0.000 0.844 154 K CB 1.152 33.675 32.500 0.039 0.000 1.099 154 K HN 0.152 nan 8.250 nan 0.000 0.435 155 P HA 0.017 nan 4.420 nan 0.000 0.265 155 P C -0.523 176.783 177.300 0.011 0.000 1.193 155 P CA -0.194 62.911 63.100 0.008 0.000 0.765 155 P CB 0.473 32.175 31.700 0.002 0.000 0.823 156 T N -1.047 113.513 114.554 0.011 0.000 2.884 156 T HA 0.234 4.584 4.350 -0.000 0.000 0.277 156 T C 1.219 175.923 174.700 0.007 0.000 0.976 156 T CA -0.632 61.475 62.100 0.011 0.000 0.956 156 T CB 0.569 69.445 68.868 0.012 0.000 1.113 156 T HN 0.100 nan 8.240 nan 0.000 0.554 157 N N 0.025 118.729 118.700 0.007 0.000 2.166 157 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 157 N C 1.673 177.185 175.510 0.004 0.000 1.019 157 N CA 0.982 54.035 53.050 0.005 0.000 0.856 157 N CB -0.344 38.145 38.487 0.005 0.000 0.993 157 N HN 0.636 nan 8.380 nan 0.000 0.426 158 K N 0.777 121.180 120.400 0.005 0.000 2.057 158 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 158 K C 0.745 177.347 176.600 0.003 0.000 1.050 158 K CA 1.170 57.460 56.287 0.004 0.000 0.935 158 K CB 0.079 32.583 32.500 0.005 0.000 0.715 158 K HN 0.012 nan 8.250 nan 0.000 0.439 159 D N 0.331 120.733 120.400 0.004 0.000 2.182 159 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 159 D C 1.448 177.748 176.300 -0.001 0.000 0.986 159 D CA 1.116 55.117 54.000 0.002 0.000 0.847 159 D CB 0.090 40.891 40.800 0.002 0.000 0.942 159 D HN 0.258 nan 8.370 nan 0.000 0.467 160 M N -0.330 119.270 119.600 -0.000 0.000 2.453 160 M HA 0.111 4.590 4.480 -0.000 0.000 0.239 160 M C -0.043 176.256 176.300 -0.001 0.000 1.151 160 M CA 0.173 55.472 55.300 -0.002 0.000 0.989 160 M CB 0.151 32.750 32.600 -0.001 0.000 1.548 160 M HN -0.032 nan 8.290 nan 0.000 0.479 161 Q N 0.577 120.377 119.800 -0.000 0.000 2.457 161 Q HA -0.176 4.164 4.340 -0.000 0.000 0.283 161 Q C -0.426 175.574 176.000 -0.000 0.000 1.234 161 Q CA 0.427 56.230 55.803 -0.000 0.000 0.877 161 Q CB -1.843 26.894 28.738 -0.001 0.000 1.250 161 Q HN 0.510 nan 8.270 nan 0.000 0.481 162 I N 2.391 122.962 120.570 0.000 0.000 2.588 162 I HA 0.118 4.288 4.170 -0.000 0.000 0.283 162 I C -1.221 174.897 176.117 0.001 0.000 1.119 162 I CA -1.599 59.701 61.300 0.000 0.000 1.419 162 I CB 0.434 38.435 38.000 0.000 0.000 1.394 162 I HN -0.011 nan 8.210 nan 0.000 0.562 163 P HA 0.031 nan 4.420 nan 0.000 0.269 163 P C -0.610 176.691 177.300 0.002 0.000 1.209 163 P CA -0.291 62.810 63.100 0.001 0.000 0.776 163 P CB 0.551 32.252 31.700 0.001 0.000 0.876 164 S N 2.268 117.969 115.700 0.003 0.000 2.509 164 S HA 0.046 4.516 4.470 -0.000 0.000 0.287 164 S C 0.459 175.061 174.600 0.004 0.000 1.248 164 S CA 0.028 58.230 58.200 0.003 0.000 1.089 164 S CB -0.328 62.874 63.200 0.003 0.000 0.900 164 S HN 0.280 nan 8.310 nan 0.000 0.496 165 K N 1.888 122.291 120.400 0.005 0.000 2.087 165 K HA 0.337 4.657 4.320 -0.000 0.000 0.255 165 K C 0.254 176.858 176.600 0.007 0.000 0.988 165 K CA -0.492 55.798 56.287 0.006 0.000 0.915 165 K CB 0.712 33.216 32.500 0.007 0.000 1.043 165 K HN 0.345 nan 8.250 nan 0.000 0.457 166 S N 1.042 116.747 115.700 0.008 0.000 2.510 166 S HA 0.120 4.590 4.470 -0.000 0.000 0.279 166 S C -0.533 174.075 174.600 0.012 0.000 1.284 166 S CA -0.579 57.625 58.200 0.006 0.000 1.059 166 S CB 0.277 63.477 63.200 -0.000 0.000 0.901 166 S HN 0.247 nan 8.310 nan 0.000 0.491 167 V N 4.914 124.832 119.914 0.007 0.000 2.357 167 V HA 0.654 4.774 4.120 -0.000 0.000 0.284 167 V C -0.086 176.004 176.094 -0.007 0.000 1.018 167 V CA -0.412 61.895 62.300 0.012 0.000 0.841 167 V CB 1.213 33.044 31.823 0.013 0.000 0.991 167 V HN 0.972 nan 8.190 nan 0.000 0.437 168 S N 5.038 120.721 115.700 -0.027 0.000 2.607 168 S HA 0.770 5.240 4.470 -0.000 0.000 0.273 168 S C -1.163 173.372 174.600 -0.109 0.000 1.148 168 S CA -0.953 57.199 58.200 -0.080 0.000 0.833 168 S CB 1.628 64.742 63.200 -0.144 0.000 1.130 168 S HN 0.387 nan 8.310 nan 0.000 0.470 169 L N 2.214 123.393 121.223 -0.074 0.000 2.334 169 L HA 0.552 4.892 4.340 -0.000 0.000 0.277 169 L C -1.972 174.865 176.870 -0.055 0.000 1.075 169 L CA -2.101 52.725 54.840 -0.024 0.000 0.804 169 L CB 1.215 43.292 42.059 0.030 0.000 1.174 169 L HN 0.567 nan 8.230 nan 0.000 0.438 170 P HA 0.298 nan 4.420 nan 0.000 0.274 170 P C -0.955 176.468 177.300 0.206 0.000 1.246 170 P CA -0.165 63.025 63.100 0.150 0.000 0.795 170 P CB 1.355 33.220 31.700 0.275 0.000 1.006 171 I N 0.302 121.048 120.570 0.293 0.000 2.499 171 I HA 0.160 4.330 4.170 -0.000 0.000 0.288 171 I C 0.053 176.292 176.117 0.204 0.000 1.048 171 I CA -0.488 60.953 61.300 0.234 0.000 1.062 171 I CB 2.119 40.243 38.000 0.207 0.000 1.238 171 I HN 0.130 nan 8.210 nan 0.000 0.426 172 T N 6.799 121.450 114.554 0.161 0.000 2.738 172 T HA 0.281 4.631 4.350 -0.000 0.000 0.293 172 T C 1.320 176.061 174.700 0.067 0.000 0.913 172 T CA -0.089 62.088 62.100 0.128 0.000 1.103 172 T CB 0.600 69.617 68.868 0.248 0.000 0.880 172 T HN 0.415 nan 8.240 nan 0.000 0.526 173 L N 3.235 124.473 121.223 0.025 0.000 2.168 173 L HA 0.348 4.688 4.340 -0.000 0.000 0.203 173 L C 0.497 177.382 176.870 0.025 0.000 1.078 173 L CA 0.942 55.804 54.840 0.036 0.000 0.780 173 L CB 0.109 42.223 42.059 0.091 0.000 0.939 173 L HN 0.536 nan 8.230 nan 0.000 0.451 174 I N 0.007 120.572 120.570 -0.010 0.000 2.466 174 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 174 I C -0.984 175.170 176.117 0.061 0.000 1.026 174 I CA -0.254 61.057 61.300 0.019 0.000 1.078 174 I CB 3.041 41.042 38.000 0.002 0.000 1.249 174 I HN -0.095 nan 8.210 nan 0.000 0.429 175 I N 5.411 126.046 120.570 0.109 0.000 2.499 175 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 175 I C -0.790 175.402 176.117 0.126 0.000 1.048 175 I CA -0.133 61.266 61.300 0.165 0.000 1.062 175 I CB 1.243 39.361 38.000 0.196 0.000 1.238 175 I HN 0.619 nan 8.210 nan 0.000 0.426 176 D N 6.029 126.502 120.400 0.120 0.000 2.697 176 D HA -0.194 4.446 4.640 -0.000 0.000 0.238 176 D C 0.981 177.415 176.300 0.224 0.000 1.152 176 D CA 1.567 55.669 54.000 0.170 0.000 0.666 176 D CB -0.861 40.031 40.800 0.152 0.000 1.037 176 D HN 1.210 nan 8.370 nan 0.000 0.423 177 G N -0.231 108.703 108.800 0.224 0.000 2.304 177 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.252 177 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.252 177 G C 0.184 175.157 174.900 0.122 0.000 1.014 177 G CA 0.694 45.928 45.100 0.222 0.000 0.619 177 G HN 0.508 nan 8.290 nan 0.000 0.525 178 E N 0.237 120.498 120.200 0.101 0.000 2.191 178 E HA 0.589 4.939 4.350 -0.000 0.000 0.278 178 E C 0.336 176.973 176.600 0.061 0.000 0.972 178 E CA -0.813 55.630 56.400 0.071 0.000 0.804 178 E CB 1.491 31.230 29.700 0.064 0.000 1.110 178 E HN 0.403 nan 8.360 nan 0.000 0.394 179 I N 2.476 123.075 120.570 0.048 0.000 2.529 179 I HA 0.037 4.207 4.170 -0.000 0.000 0.284 179 I C -0.070 176.068 176.117 0.036 0.000 1.082 179 I CA -0.565 60.760 61.300 0.041 0.000 1.406 179 I CB 0.643 38.665 38.000 0.036 0.000 1.405 179 I HN 0.176 nan 8.210 nan 0.000 0.548 180 V N 7.378 127.313 119.914 0.034 0.000 2.530 180 V HA 0.200 4.320 4.120 -0.000 0.000 0.282 180 V C 1.430 177.529 176.094 0.009 0.000 1.048 180 V CA -0.566 61.750 62.300 0.027 0.000 0.997 180 V CB 0.963 32.807 31.823 0.035 0.000 0.987 180 V HN 0.725 nan 8.190 nan 0.000 0.477 181 R N 2.716 123.220 120.500 0.006 0.000 2.109 181 R HA -0.143 4.197 4.340 -0.000 0.000 0.227 181 R C 1.510 177.797 176.300 -0.022 0.000 1.132 181 R CA 2.116 58.213 56.100 -0.005 0.000 0.907 181 R CB -0.310 29.989 30.300 -0.002 0.000 0.825 181 R HN 0.775 nan 8.270 nan 0.000 0.432 182 D N 0.169 120.555 120.400 -0.022 0.000 2.312 182 D HA -0.054 4.586 4.640 -0.000 0.000 0.211 182 D C 1.375 177.639 176.300 -0.061 0.000 0.964 182 D CA 0.552 54.529 54.000 -0.038 0.000 0.877 182 D CB -0.251 40.532 40.800 -0.027 0.000 0.924 182 D HN 0.184 nan 8.370 nan 0.000 0.515 183 N N -0.147 118.521 118.700 -0.052 0.000 2.409 183 N HA 0.017 4.757 4.740 -0.000 0.000 0.179 183 N C 1.646 177.067 175.510 -0.148 0.000 1.032 183 N CA 0.243 53.248 53.050 -0.076 0.000 0.898 183 N CB -0.009 38.462 38.487 -0.026 0.000 0.971 183 N HN 0.242 nan 8.380 nan 0.000 0.441 184 L N 0.817 121.963 121.223 -0.127 0.000 2.056 184 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 184 L C 1.993 178.721 176.870 -0.236 0.000 1.078 184 L CA 1.155 55.892 54.840 -0.173 0.000 0.749 184 L CB -0.214 41.790 42.059 -0.091 0.000 0.901 184 L HN 0.120 nan 8.230 nan 0.000 0.433 185 K N -0.118 120.178 120.400 -0.174 0.000 2.057 185 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 185 K C 1.969 178.437 176.600 -0.221 0.000 1.050 185 K CA 1.133 57.317 56.287 -0.171 0.000 0.935 185 K CB -0.146 32.287 32.500 -0.111 0.000 0.715 185 K HN 0.302 nan 8.250 nan 0.000 0.439 186 E N 0.632 120.699 120.200 -0.221 0.000 2.118 186 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 186 E C 1.860 178.200 176.600 -0.433 0.000 0.992 186 E CA 1.088 57.343 56.400 -0.242 0.000 0.804 186 E CB -0.033 29.562 29.700 -0.175 0.000 0.741 186 E HN 0.350 nan 8.360 nan 0.000 0.458 187 A N 0.095 122.517 122.820 -0.663 0.000 2.169 187 A HA 0.178 4.498 4.320 -0.000 0.000 0.212 187 A C 1.508 178.498 177.584 -0.991 0.000 1.153 187 A CA 0.860 52.090 52.037 -1.345 0.000 0.756 187 A CB -0.168 17.845 19.000 -1.645 0.000 0.813 187 A HN 0.308 nan 8.150 nan 0.000 0.471 188 G N -1.159 107.305 108.800 -0.560 0.000 2.298 188 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.287 188 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.287 188 G C -0.239 174.418 174.900 -0.405 0.000 1.075 188 G CA 0.379 45.254 45.100 -0.376 0.000 0.960 188 G HN 1.104 nan 8.290 nan 0.000 0.502 189 V N 0.256 119.927 119.914 -0.405 0.000 3.087 189 V HA 0.704 4.824 4.120 -0.000 0.000 0.306 189 V C -0.774 175.219 176.094 -0.169 0.000 1.187 189 V CA -0.199 61.869 62.300 -0.387 0.000 0.999 189 V CB 2.459 33.858 31.823 -0.707 0.000 1.049 189 V HN 0.659 nan 8.190 nan 0.000 0.431 190 D N 0.865 121.248 120.400 -0.028 0.000 2.497 190 D HA 0.352 4.992 4.640 -0.000 0.000 0.243 190 D C 0.545 176.916 176.300 0.118 0.000 1.039 190 D CA -0.659 53.360 54.000 0.033 0.000 1.052 190 D CB 1.162 41.978 40.800 0.027 0.000 1.344 190 D HN 0.498 nan 8.370 nan 0.000 0.553 191 E N -1.118 119.129 120.200 0.079 0.000 2.333 191 E HA -0.252 4.098 4.350 -0.000 0.000 0.198 191 E C 1.516 178.169 176.600 0.088 0.000 1.007 191 E CA 0.775 57.224 56.400 0.081 0.000 0.845 191 E CB 0.187 29.914 29.700 0.046 0.000 0.766 191 E HN 0.468 nan 8.360 nan 0.000 0.507 192 Q N -0.357 119.502 119.800 0.099 0.000 2.079 192 Q HA -0.192 4.148 4.340 -0.000 0.000 0.200 192 Q C 1.608 177.686 176.000 0.130 0.000 0.974 192 Q CA 1.907 57.766 55.803 0.093 0.000 0.840 192 Q CB -0.546 28.245 28.738 0.088 0.000 0.898 192 Q HN 0.481 nan 8.270 nan 0.000 0.430 193 W N -0.017 121.284 121.300 0.002 0.000 2.402 193 W HA -0.053 4.607 4.660 -0.000 0.000 0.286 193 W C 1.342 177.873 176.519 0.019 0.000 1.221 193 W CA 1.096 58.449 57.345 0.014 0.000 1.257 193 W CB -0.068 29.402 29.460 0.017 0.000 1.120 193 W HN 0.207 nan 8.180 nan 0.000 0.551 194 L N 0.686 121.995 121.223 0.143 0.000 1.994 194 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 194 L C 2.547 179.330 176.870 -0.145 0.000 1.071 194 L CA 1.724 56.550 54.840 -0.024 0.000 0.745 194 L CB -0.758 41.358 42.059 0.095 0.000 0.892 194 L HN -0.123 nan 8.230 nan 0.000 0.431 195 K N -0.557 119.799 120.400 -0.075 0.000 2.211 195 K HA -0.193 4.127 4.320 -0.000 0.000 0.203 195 K C 2.096 178.625 176.600 -0.117 0.000 1.050 195 K CA 1.103 57.345 56.287 -0.076 0.000 0.945 195 K CB -0.009 32.471 32.500 -0.033 0.000 0.732 195 K HN 0.414 nan 8.250 nan 0.000 0.451 196 Q N 0.268 119.969 119.800 -0.164 0.000 2.123 196 Q HA -0.108 4.232 4.340 -0.000 0.000 0.199 196 Q C 1.675 177.518 176.000 -0.263 0.000 0.966 196 Q CA 0.960 56.650 55.803 -0.189 0.000 0.845 196 Q CB 0.224 28.847 28.738 -0.192 0.000 0.907 196 Q HN 0.215 nan 8.270 nan 0.000 0.439 197 E N -0.127 119.822 120.200 -0.419 0.000 2.285 197 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 197 E C 1.883 178.332 176.600 -0.251 0.000 0.997 197 E CA 0.502 56.643 56.400 -0.432 0.000 0.845 197 E CB 0.143 29.378 29.700 -0.775 0.000 0.782 197 E HN 0.385 nan 8.360 nan 0.000 0.491 198 M N 0.540 120.023 119.600 -0.194 0.000 2.099 198 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 198 M C 1.939 178.181 176.300 -0.098 0.000 1.067 198 M CA 1.324 56.552 55.300 -0.120 0.000 1.124 198 M CB -0.730 31.820 32.600 -0.084 0.000 1.353 198 M HN -0.045 nan 8.290 nan 0.000 0.410 199 K N -0.092 120.249 120.400 -0.099 0.000 2.362 199 K HA -0.136 4.184 4.320 -0.000 0.000 0.200 199 K C 1.938 178.492 176.600 -0.077 0.000 1.046 199 K CA 0.772 57.014 56.287 -0.076 0.000 0.952 199 K CB -0.036 32.423 32.500 -0.068 0.000 0.753 199 K HN 0.238 nan 8.250 nan 0.000 0.466 200 K N 0.838 121.177 120.400 -0.102 0.000 2.296 200 K HA -0.063 4.257 4.320 -0.000 0.000 0.200 200 K C 0.574 177.132 176.600 -0.070 0.000 1.048 200 K CA 1.018 57.252 56.287 -0.089 0.000 0.966 200 K CB 0.328 32.758 32.500 -0.117 0.000 0.754 200 K HN -0.166 nan 8.250 nan 0.000 0.466 201 K N 0.100 120.455 120.400 -0.074 0.000 2.646 201 K HA 0.136 4.456 4.320 -0.000 0.000 0.206 201 K C -0.661 175.908 176.600 -0.051 0.000 1.069 201 K CA -0.103 56.147 56.287 -0.061 0.000 1.067 201 K CB 0.655 33.111 32.500 -0.073 0.000 0.807 201 K HN 0.064 nan 8.250 nan 0.000 0.482 202 N N 1.059 119.731 118.700 -0.046 0.000 2.740 202 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 202 N C -1.264 174.228 175.510 -0.031 0.000 1.062 202 N CA 0.555 53.584 53.050 -0.035 0.000 0.704 202 N CB -1.001 37.470 38.487 -0.026 0.000 0.968 202 N HN 0.324 nan 8.380 nan 0.000 0.547 203 I N -0.528 120.019 120.570 -0.039 0.000 2.354 203 I HA 0.214 4.384 4.170 -0.000 0.000 0.292 203 I C 1.248 177.350 176.117 -0.026 0.000 0.989 203 I CA -0.849 60.432 61.300 -0.031 0.000 1.188 203 I CB 1.578 39.554 38.000 -0.041 0.000 1.342 203 I HN 0.050 nan 8.210 nan 0.000 0.457 204 D N 5.320 125.712 120.400 -0.013 0.000 2.128 204 D HA 0.017 4.657 4.640 -0.000 0.000 0.213 204 D C 0.385 176.681 176.300 -0.007 0.000 0.983 204 D CA 1.597 55.591 54.000 -0.010 0.000 0.889 204 D CB 0.439 41.236 40.800 -0.004 0.000 1.018 204 D HN 0.403 nan 8.370 nan 0.000 0.448 205 K N -0.969 119.433 120.400 0.005 0.000 2.123 205 K HA 0.314 4.634 4.320 -0.000 0.000 0.248 205 K C 1.055 177.667 176.600 0.021 0.000 0.969 205 K CA 0.010 56.303 56.287 0.012 0.000 0.882 205 K CB 1.539 34.049 32.500 0.017 0.000 1.080 205 K HN 0.090 nan 8.250 nan 0.000 0.441 206 T N -2.142 112.426 114.554 0.024 0.000 3.035 206 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 206 T C 1.066 175.807 174.700 0.068 0.000 1.109 206 T CA 0.702 62.822 62.100 0.033 0.000 1.119 206 T CB -0.132 68.754 68.868 0.030 0.000 0.900 206 T HN 0.660 nan 8.240 nan 0.000 0.503 207 E N 1.432 121.678 120.200 0.077 0.000 2.502 207 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 207 E C 0.590 177.303 176.600 0.189 0.000 1.062 207 E CA 0.291 56.763 56.400 0.120 0.000 0.867 207 E CB -0.211 29.528 29.700 0.065 0.000 0.888 207 E HN 0.528 nan 8.360 nan 0.000 0.510 208 D N 1.236 121.734 120.400 0.163 0.000 2.349 208 D HA 0.038 4.678 4.640 -0.000 0.000 0.215 208 D C 0.143 176.601 176.300 0.263 0.000 1.016 208 D CA 0.230 54.368 54.000 0.229 0.000 0.870 208 D CB 0.786 41.651 40.800 0.107 0.000 0.917 208 D HN 0.008 nan 8.370 nan 0.000 0.524 209 V N 2.377 122.379 119.914 0.147 0.000 2.350 209 V HA 0.058 4.178 4.120 -0.000 0.000 0.276 209 V C 1.208 177.188 176.094 -0.189 0.000 1.028 209 V CA -0.404 61.877 62.300 -0.032 0.000 0.860 209 V CB 1.881 33.685 31.823 -0.031 0.000 0.990 209 V HN -0.067 nan 8.190 nan 0.000 0.453 210 L N 5.311 126.229 121.223 -0.508 0.000 2.072 210 L HA 0.284 4.624 4.340 -0.000 0.000 0.205 210 L C 0.242 177.070 176.870 -0.070 0.000 1.079 210 L CA 1.867 56.344 54.840 -0.605 0.000 0.752 210 L CB 0.009 41.658 42.059 -0.683 0.000 0.906 210 L HN 0.566 nan 8.230 nan 0.000 0.436 211 F N -0.035 119.806 119.950 -0.180 0.000 2.605 211 F HA 0.653 5.180 4.527 0.000 0.000 0.320 211 F C -1.066 174.717 175.800 -0.030 0.000 1.159 211 F CA -0.661 57.302 58.000 -0.062 0.000 0.999 211 F CB 0.990 39.977 39.000 -0.023 0.000 1.258 211 F HN -0.075 nan 8.300 nan 0.000 0.464 212 A N 4.924 127.367 122.820 -0.629 0.000 2.374 212 A HA 0.677 4.997 4.320 -0.000 0.000 0.305 212 A C -1.449 175.776 177.584 -0.598 0.000 1.053 212 A CA -0.575 51.148 52.037 -0.524 0.000 0.726 212 A CB 1.474 20.363 19.000 -0.184 0.000 1.229 212 A HN 0.812 nan 8.150 nan 0.000 0.431 213 E N 2.154 122.130 120.200 -0.374 0.000 2.234 213 E HA 0.453 4.803 4.350 -0.000 0.000 0.266 213 E C -1.617 175.087 176.600 0.173 0.000 0.877 213 E CA -0.507 55.823 56.400 -0.116 0.000 0.758 213 E CB 1.262 30.916 29.700 -0.077 0.000 1.170 213 E HN 0.685 nan 8.360 nan 0.000 0.415 214 W N 4.877 126.209 121.300 0.053 0.000 2.390 214 W HA 0.425 5.085 4.660 0.000 0.000 0.312 214 W C -1.215 175.372 176.519 0.113 0.000 1.123 214 W CA -0.381 57.021 57.345 0.096 0.000 1.202 214 W CB 0.902 30.377 29.460 0.024 0.000 1.251 214 W HN 0.674 nan 8.180 nan 0.000 0.511 215 H N 3.679 122.335 119.070 -0.690 0.000 2.806 215 H HA 0.205 4.761 4.556 0.000 0.000 0.367 215 H C 0.924 175.533 175.328 -1.199 0.000 1.136 215 H CA -0.663 54.935 56.048 -0.749 0.000 1.178 215 H CB 2.192 31.762 29.762 -0.320 0.000 1.718 215 H HN 0.500 nan 8.280 nan 0.000 0.540 216 K N 1.943 121.666 120.400 -1.129 0.000 2.032 216 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 216 K C 0.018 176.448 176.600 -0.284 0.000 1.048 216 K CA 1.946 57.801 56.287 -0.721 0.000 0.927 216 K CB 0.076 32.347 32.500 -0.381 0.000 0.712 216 K HN 0.587 nan 8.250 nan 0.000 0.441 217 N N 0.417 119.094 118.700 -0.039 0.000 2.546 217 N HA 0.187 4.927 4.740 -0.000 0.000 0.286 217 N C -1.531 173.965 175.510 -0.022 0.000 1.259 217 N CA -0.119 52.928 53.050 -0.005 0.000 0.939 217 N CB 0.978 39.476 38.487 0.018 0.000 1.243 217 N HN 0.041 nan 8.380 nan 0.000 0.511 218 K N 0.308 120.668 120.400 -0.066 0.000 2.546 218 K HA 0.398 4.718 4.320 -0.000 0.000 0.264 218 K C -2.654 173.917 176.600 -0.049 0.000 0.937 218 K CA -1.715 54.521 56.287 -0.086 0.000 0.833 218 K CB 2.202 34.599 32.500 -0.171 0.000 1.378 218 K HN -0.050 nan 8.250 nan 0.000 0.432 219 P HA -0.006 nan 4.420 nan 0.000 0.269 219 P C -0.549 176.800 177.300 0.082 0.000 1.209 219 P CA -0.569 62.560 63.100 0.050 0.000 0.776 219 P CB 0.473 32.197 31.700 0.040 0.000 0.876 220 L N 3.088 124.395 121.223 0.140 0.000 2.525 220 L HA 0.021 4.361 4.340 -0.000 0.000 0.278 220 L C -0.277 176.682 176.870 0.148 0.000 1.218 220 L CA 0.288 55.236 54.840 0.178 0.000 0.878 220 L CB -0.491 41.688 42.059 0.201 0.000 1.127 220 L HN 0.299 nan 8.230 nan 0.000 0.492 221 Y N 3.719 124.017 120.300 -0.003 0.000 2.331 221 Y HA 0.575 5.125 4.550 -0.000 0.000 0.338 221 Y C -0.251 175.604 175.900 -0.075 0.000 0.992 221 Y CA -0.554 57.530 58.100 -0.028 0.000 1.121 221 Y CB 1.244 39.699 38.460 -0.009 0.000 1.184 221 Y HN 0.741 nan 8.280 nan 0.000 0.469 222 T N 3.141 117.393 114.554 -0.503 0.000 2.861 222 T HA 0.701 5.051 4.350 -0.000 0.000 0.287 222 T C -1.463 172.924 174.700 -0.522 0.000 1.003 222 T CA -0.871 60.980 62.100 -0.415 0.000 0.977 222 T CB 1.348 70.081 68.868 -0.224 0.000 0.996 222 T HN 0.373 nan 8.240 nan 0.000 0.448 223 V N 3.567 123.289 119.914 -0.319 0.000 2.376 223 V HA 0.516 4.636 4.120 -0.000 0.000 0.287 223 V C 0.958 176.959 176.094 -0.155 0.000 1.015 223 V CA -0.814 61.364 62.300 -0.203 0.000 0.834 223 V CB 1.234 33.016 31.823 -0.068 0.000 1.001 223 V HN 1.237 nan 8.190 nan 0.000 0.428 224 T N 1.191 115.672 114.554 -0.122 0.000 2.828 224 T HA 0.229 4.579 4.350 -0.000 0.000 0.290 224 T C 0.956 175.607 174.700 -0.083 0.000 1.019 224 T CA 0.074 62.128 62.100 -0.077 0.000 1.031 224 T CB 0.626 69.486 68.868 -0.013 0.000 1.001 224 T HN 0.398 nan 8.240 nan 0.000 0.531 225 Y N 0.246 120.550 120.300 0.005 0.000 2.274 225 Y HA -0.019 4.531 4.550 -0.000 0.000 0.290 225 Y C 2.782 178.686 175.900 0.005 0.000 1.145 225 Y CA 1.560 59.666 58.100 0.011 0.000 1.203 225 Y CB -0.342 38.124 38.460 0.011 0.000 0.984 225 Y HN 0.791 nan 8.280 nan 0.000 0.533 226 E N -0.288 120.000 120.200 0.146 0.000 2.110 226 E HA -0.251 4.098 4.350 -0.000 0.000 0.193 226 E C 1.987 178.615 176.600 0.046 0.000 0.988 226 E CA 1.093 57.541 56.400 0.079 0.000 0.804 226 E CB -0.104 29.627 29.700 0.052 0.000 0.745 226 E HN 0.611 nan 8.360 nan 0.000 0.458 227 Q N -0.077 119.737 119.800 0.024 0.000 2.224 227 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 227 Q C 2.141 178.148 176.000 0.012 0.000 0.970 227 Q CA 1.184 56.990 55.803 0.005 0.000 0.865 227 Q CB 0.198 28.922 28.738 -0.024 0.000 0.922 227 Q HN 0.105 nan 8.270 nan 0.000 0.445 228 S N 0.516 116.228 115.700 0.019 0.000 2.423 228 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 228 S C 1.529 176.153 174.600 0.041 0.000 1.014 228 S CA 1.011 59.226 58.200 0.025 0.000 0.965 228 S CB -0.000 63.219 63.200 0.033 0.000 0.785 228 S HN 0.315 nan 8.310 nan 0.000 0.495 229 R N 0.347 120.877 120.500 0.049 0.000 2.282 229 R HA 0.270 4.610 4.340 -0.000 0.000 0.195 229 R C 2.359 178.677 176.300 0.030 0.000 0.909 229 R CA 0.544 56.670 56.100 0.043 0.000 1.039 229 R CB -0.188 30.142 30.300 0.051 0.000 1.015 229 R HN 0.293 nan 8.270 nan 0.000 0.513 230 S N 0.228 115.944 115.700 0.027 0.000 2.383 230 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 230 S C 1.232 175.842 174.600 0.017 0.000 1.026 230 S CA 1.252 59.464 58.200 0.020 0.000 0.981 230 S CB -0.031 63.179 63.200 0.017 0.000 0.818 230 S HN 0.280 nan 8.310 nan 0.000 0.472 231 T N 0.000 114.565 114.554 0.018 0.000 3.816 231 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 231 T CA 0.000 62.110 62.100 0.017 0.000 1.349 231 T CB 0.000 68.879 68.868 0.019 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658