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 3iy5_1_B DATA FIRST_RESID 109 DATA SEQUENCE EVKLQESGGG LVQPGGSMKL ScVASGFTFN NYWMSWVRQS PEKGLEWVAE DATA SEQUENCE IRLNSDNFAT HYAESVKGKF IISRDDSKSR LYLQMNSLRA EDTGIYYcVL DATA SEQUENCE RPLFYYAVDY WGQGTSVTVS SA 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 109 E HA 0.000 nan 4.350 nan 0.000 0.291 109 E C 0.000 176.445 176.600 -0.258 0.000 1.382 109 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 109 E CB 0.000 29.711 29.700 0.019 0.000 0.812 110 V N -1.977 117.794 119.914 -0.238 0.000 3.298 110 V HA 0.765 4.885 4.120 -0.000 0.000 0.276 110 V C -1.712 174.280 176.094 -0.171 0.000 1.699 110 V CA -1.334 60.775 62.300 -0.319 0.000 1.039 110 V CB 2.045 33.528 31.823 -0.567 0.000 1.243 110 V HN 0.793 nan 8.190 nan 0.000 0.472 111 K N 1.500 121.800 120.400 -0.167 0.000 2.690 111 K HA 0.583 4.903 4.320 -0.000 0.000 0.305 111 K C -2.082 174.437 176.600 -0.135 0.000 1.200 111 K CA -0.422 55.798 56.287 -0.112 0.000 1.071 111 K CB 1.755 34.200 32.500 -0.092 0.000 1.366 111 K HN 0.568 nan 8.250 nan 0.000 0.513 112 L N 2.412 123.567 121.223 -0.114 0.000 2.298 112 L HA 0.380 4.720 4.340 -0.000 0.000 0.284 112 L C -0.511 176.307 176.870 -0.086 0.000 1.013 112 L CA -0.147 54.611 54.840 -0.136 0.000 0.824 112 L CB 1.728 43.697 42.059 -0.151 0.000 1.221 112 L HN 0.503 nan 8.230 nan 0.000 0.418 113 Q N 3.843 123.587 119.800 -0.092 0.000 2.327 113 Q HA 0.373 4.713 4.340 -0.000 0.000 0.270 113 Q C -1.155 174.814 176.000 -0.050 0.000 1.022 113 Q CA -0.636 55.136 55.803 -0.052 0.000 0.773 113 Q CB 1.524 30.233 28.738 -0.047 0.000 1.251 113 Q HN 0.633 nan 8.270 nan 0.000 0.457 114 E N 2.015 122.211 120.200 -0.007 0.000 2.191 114 E HA 0.502 4.852 4.350 -0.000 0.000 0.278 114 E C -1.034 175.584 176.600 0.030 0.000 0.972 114 E CA -0.617 55.801 56.400 0.031 0.000 0.804 114 E CB 2.095 31.864 29.700 0.116 0.000 1.110 114 E HN 0.312 nan 8.360 nan 0.000 0.394 115 S N 0.927 116.633 115.700 0.009 0.000 2.677 115 S HA 0.701 5.171 4.470 -0.000 0.000 0.304 115 S C 0.524 175.108 174.600 -0.026 0.000 1.108 115 S CA 0.307 58.500 58.200 -0.012 0.000 0.944 115 S CB 1.319 64.498 63.200 -0.035 0.000 1.127 115 S HN 0.984 nan 8.310 nan 0.000 0.511 116 G N 0.477 109.254 108.800 -0.038 0.000 2.201 116 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.212 116 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.212 116 G C 0.626 175.476 174.900 -0.083 0.000 0.994 116 G CA 0.100 45.162 45.100 -0.065 0.000 0.644 116 G HN 1.209 nan 8.290 nan 0.000 0.508 117 G N -0.380 108.381 108.800 -0.064 0.000 2.712 117 G HA2 0.645 4.605 3.960 -0.000 0.000 0.258 117 G HA3 0.645 4.605 3.960 -0.000 0.000 0.258 117 G C 0.849 175.712 174.900 -0.062 0.000 1.241 117 G CA 1.368 46.425 45.100 -0.072 0.000 0.923 117 G HN 1.760 nan 8.290 nan 0.000 0.548 118 G N -1.528 107.237 108.800 -0.058 0.000 2.564 118 G HA2 0.529 4.489 3.960 -0.000 0.000 0.139 118 G HA3 0.529 4.489 3.960 -0.000 0.000 0.139 118 G C -1.556 173.317 174.900 -0.044 0.000 1.147 118 G CA 0.138 45.210 45.100 -0.047 0.000 1.031 118 G HN 1.903 nan 8.290 nan 0.000 0.482 119 L N -0.501 120.694 121.223 -0.046 0.000 2.549 119 L HA 0.844 5.184 4.340 -0.000 0.000 0.259 119 L C -1.245 175.598 176.870 -0.045 0.000 0.934 119 L CA -0.762 54.055 54.840 -0.039 0.000 0.865 119 L CB 2.133 44.178 42.059 -0.023 0.000 1.352 119 L HN 1.188 nan 8.230 nan 0.000 0.410 120 V N 1.470 121.356 119.914 -0.046 0.000 2.841 120 V HA 0.556 4.676 4.120 -0.000 0.000 0.310 120 V C -0.046 176.027 176.094 -0.034 0.000 1.090 120 V CA -0.724 61.547 62.300 -0.048 0.000 0.930 120 V CB 1.421 33.204 31.823 -0.068 0.000 1.014 120 V HN 0.947 nan 8.190 nan 0.000 0.425 121 Q N 2.764 122.547 119.800 -0.029 0.000 2.386 121 Q HA 0.222 4.562 4.340 -0.000 0.000 0.282 121 Q C -2.340 173.647 176.000 -0.021 0.000 1.050 121 Q CA -0.901 54.890 55.803 -0.020 0.000 0.918 121 Q CB 0.683 29.411 28.738 -0.018 0.000 1.266 121 Q HN 0.538 nan 8.270 nan 0.000 0.423 122 P HA -0.025 nan 4.420 nan 0.000 0.268 122 P C 0.273 177.565 177.300 -0.013 0.000 1.208 122 P CA 0.921 64.014 63.100 -0.010 0.000 0.777 122 P CB 0.512 32.212 31.700 -0.001 0.000 0.875 123 G N 0.374 109.167 108.800 -0.012 0.000 2.268 123 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.240 123 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.240 123 G C 0.679 175.562 174.900 -0.029 0.000 1.010 123 G CA -0.077 45.015 45.100 -0.013 0.000 0.618 123 G HN 0.906 nan 8.290 nan 0.000 0.516 124 G N 0.236 109.012 108.800 -0.040 0.000 2.614 124 G HA2 0.503 4.463 3.960 -0.000 0.000 0.239 124 G HA3 0.503 4.463 3.960 -0.000 0.000 0.239 124 G C 0.289 175.140 174.900 -0.082 0.000 1.240 124 G CA 1.038 46.104 45.100 -0.056 0.000 0.842 124 G HN 0.951 nan 8.290 nan 0.000 0.584 125 S N 0.013 115.660 115.700 -0.088 0.000 2.681 125 S HA 0.801 5.271 4.470 -0.000 0.000 0.299 125 S C 0.141 174.654 174.600 -0.145 0.000 1.113 125 S CA -0.572 57.558 58.200 -0.117 0.000 1.013 125 S CB 1.560 64.708 63.200 -0.087 0.000 1.076 125 S HN 0.574 nan 8.310 nan 0.000 0.534 126 M N 0.952 120.436 119.600 -0.192 0.000 3.213 126 M HA 0.519 4.999 4.480 -0.000 0.000 0.278 126 M C -1.490 174.687 176.300 -0.206 0.000 1.332 126 M CA -0.668 54.505 55.300 -0.212 0.000 0.810 126 M CB 2.111 34.527 32.600 -0.306 0.000 1.676 126 M HN 0.545 nan 8.290 nan 0.000 0.463 127 K N 1.886 122.166 120.400 -0.199 0.000 2.865 127 K HA 0.316 4.636 4.320 -0.000 0.000 0.259 127 K C -1.513 174.983 176.600 -0.174 0.000 1.236 127 K CA -0.286 55.909 56.287 -0.153 0.000 1.024 127 K CB 0.989 33.481 32.500 -0.013 0.000 1.344 127 K HN 0.509 nan 8.250 nan 0.000 0.558 128 L N 1.458 122.477 121.223 -0.341 0.000 2.483 128 L HA 0.227 4.567 4.340 -0.000 0.000 0.277 128 L C 0.471 177.251 176.870 -0.150 0.000 1.248 128 L CA 0.941 55.586 54.840 -0.325 0.000 0.825 128 L CB 1.009 42.636 42.059 -0.720 0.000 1.096 128 L HN 0.640 nan 8.230 nan 0.000 0.512 129 S N -0.818 114.906 115.700 0.040 0.000 2.688 129 S HA 0.755 5.225 4.470 -0.000 0.000 0.275 129 S C -1.027 173.666 174.600 0.155 0.000 1.175 129 S CA -0.611 57.592 58.200 0.006 0.000 0.818 129 S CB 2.300 65.351 63.200 -0.249 0.000 1.157 129 S HN 0.869 nan 8.310 nan 0.000 0.482 130 c N -0.469 118.099 118.600 -0.053 0.000 3.175 130 c HA 0.727 5.297 4.570 -0.000 0.000 0.399 130 c C -1.294 172.668 174.090 -0.214 0.000 1.053 130 c CA -0.815 55.435 56.329 -0.131 0.000 1.102 130 c CB 0.021 42.411 42.510 -0.200 0.000 1.488 130 c HN 0.898 nan 8.230 nan 0.000 0.580 131 V N 2.924 122.715 119.914 -0.204 0.000 2.495 131 V HA 0.876 4.996 4.120 -0.000 0.000 0.298 131 V C 0.544 176.484 176.094 -0.256 0.000 1.031 131 V CA 0.632 62.800 62.300 -0.219 0.000 0.871 131 V CB 1.616 33.346 31.823 -0.154 0.000 0.988 131 V HN 2.107 nan 8.190 nan 0.000 0.432 132 A N 4.832 127.439 122.820 -0.355 0.000 2.363 132 A HA 0.770 5.090 4.320 -0.000 0.000 0.270 132 A C 0.130 177.551 177.584 -0.271 0.000 1.121 132 A CA 0.007 51.781 52.037 -0.438 0.000 0.800 132 A CB 1.044 19.512 19.000 -0.886 0.000 1.052 132 A HN 1.082 nan 8.150 nan 0.000 0.493 133 S N 0.176 115.748 115.700 -0.213 0.000 2.599 133 S HA 0.692 5.162 4.470 -0.000 0.000 0.294 133 S C 1.008 175.530 174.600 -0.129 0.000 1.094 133 S CA 0.681 58.805 58.200 -0.127 0.000 0.931 133 S CB 1.320 64.457 63.200 -0.106 0.000 1.093 133 S HN 2.445 nan 8.310 nan 0.000 0.488 134 G N 2.721 111.460 108.800 -0.101 0.000 3.444 134 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.222 134 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.222 134 G C 0.242 174.989 174.900 -0.254 0.000 1.358 134 G CA 0.476 45.488 45.100 -0.146 0.000 0.880 134 G HN 1.388 nan 8.290 nan 0.000 0.555 135 F N 2.691 122.328 119.950 -0.522 0.000 2.629 135 F HA 0.525 5.052 4.527 0.000 0.000 0.369 135 F C 0.430 175.930 175.800 -0.500 0.000 1.125 135 F CA 0.873 58.414 58.000 -0.764 0.000 1.330 135 F CB 1.003 39.745 39.000 -0.430 0.000 1.071 135 F HN 0.346 nan 8.300 nan 0.000 0.595 136 T N 7.287 121.232 114.554 -1.014 0.000 3.588 136 T HA 0.265 4.615 4.350 -0.000 0.000 0.253 136 T C -1.450 172.841 174.700 -0.683 0.000 0.887 136 T CA -0.298 61.149 62.100 -1.087 0.000 1.582 136 T CB -1.002 67.621 68.868 -0.408 0.000 0.810 136 T HN 0.412 nan 8.240 nan 0.000 0.598 137 F N 4.149 123.627 119.950 -0.787 0.000 2.300 137 F HA 0.452 4.979 4.527 -0.000 0.000 0.364 137 F C 1.689 177.415 175.800 -0.122 0.000 1.090 137 F CA -1.759 56.148 58.000 -0.154 0.000 1.200 137 F CB -0.005 39.126 39.000 0.219 0.000 1.493 137 F HN 0.379 nan 8.300 nan 0.000 0.518 138 N N 1.932 120.665 118.700 0.055 0.000 1.766 138 N HA -0.358 4.382 4.740 -0.000 0.000 0.130 138 N C 0.059 175.561 175.510 -0.013 0.000 0.518 138 N CA 1.863 54.906 53.050 -0.011 0.000 0.812 138 N CB -0.354 38.116 38.487 -0.029 0.000 0.765 138 N HN 0.479 nan 8.380 nan 0.000 1.327 139 N N 0.359 119.035 118.700 -0.039 0.000 2.491 139 N HA 0.250 4.990 4.740 -0.000 0.000 0.274 139 N C -0.886 174.611 175.510 -0.021 0.000 1.023 139 N CA -0.271 52.709 53.050 -0.117 0.000 0.902 139 N CB 1.596 40.008 38.487 -0.125 0.000 1.267 139 N HN 0.274 nan 8.380 nan 0.000 0.503 140 Y N 0.168 120.604 120.300 0.226 0.000 3.159 140 Y HA 0.806 5.356 4.550 -0.000 0.000 0.299 140 Y C -1.113 175.014 175.900 0.379 0.000 1.666 140 Y CA -1.132 57.140 58.100 0.287 0.000 1.049 140 Y CB 0.936 39.584 38.460 0.312 0.000 1.413 140 Y HN 0.368 nan 8.280 nan 0.000 0.576 141 W N -0.090 121.534 121.300 0.539 0.000 3.146 141 W HA 0.732 5.392 4.660 -0.000 0.000 0.319 141 W C -2.351 174.392 176.519 0.372 0.000 1.258 141 W CA -1.726 55.855 57.345 0.394 0.000 1.189 141 W CB 1.037 30.593 29.460 0.160 0.000 1.412 141 W HN 0.647 nan 8.180 nan 0.000 0.567 142 M N 2.645 122.433 119.600 0.314 0.000 2.569 142 M HA 0.581 5.061 4.480 -0.000 0.000 0.279 142 M C -0.548 175.775 176.300 0.039 0.000 1.253 142 M CA -0.676 54.580 55.300 -0.073 0.000 0.867 142 M CB 2.563 35.022 32.600 -0.234 0.000 1.727 142 M HN 0.524 nan 8.290 nan 0.000 0.467 143 S N -0.264 115.335 115.700 -0.169 0.000 2.595 143 S HA 0.722 5.192 4.470 -0.000 0.000 0.270 143 S C -2.525 171.878 174.600 -0.329 0.000 1.145 143 S CA -0.957 57.216 58.200 -0.045 0.000 0.825 143 S CB 1.192 64.583 63.200 0.319 0.000 1.107 143 S HN 0.716 nan 8.310 nan 0.000 0.461 144 W N 1.086 122.316 121.300 -0.117 0.000 2.475 144 W HA 0.694 5.354 4.660 -0.000 0.000 0.317 144 W C -0.660 175.800 176.519 -0.098 0.000 1.046 144 W CA -0.623 56.683 57.345 -0.065 0.000 1.215 144 W CB 1.747 31.230 29.460 0.038 0.000 1.335 144 W HN 0.612 nan 8.180 nan 0.000 0.471 145 V N 4.248 124.260 119.914 0.164 0.000 2.769 145 V HA 0.704 4.824 4.120 -0.000 0.000 0.312 145 V C -0.151 176.039 176.094 0.161 0.000 1.058 145 V CA -1.269 61.140 62.300 0.182 0.000 0.952 145 V CB 1.858 33.823 31.823 0.236 0.000 1.019 145 V HN 0.583 nan 8.190 nan 0.000 0.445 146 R N 2.549 123.067 120.500 0.031 0.000 2.725 146 R HA 0.774 5.114 4.340 -0.000 0.000 0.277 146 R C -1.189 175.047 176.300 -0.107 0.000 0.987 146 R CA -0.867 55.052 56.100 -0.301 0.000 0.901 146 R CB 2.032 31.874 30.300 -0.763 0.000 1.207 146 R HN 0.639 nan 8.270 nan 0.000 0.463 147 Q N 2.173 121.867 119.800 -0.178 0.000 2.275 147 Q HA 0.396 4.736 4.340 -0.000 0.000 0.266 147 Q C -1.618 174.352 176.000 -0.050 0.000 1.002 147 Q CA -0.525 55.274 55.803 -0.006 0.000 0.761 147 Q CB 2.122 30.975 28.738 0.192 0.000 1.255 147 Q HN 0.908 nan 8.270 nan 0.000 0.446 148 S N 2.714 118.405 115.700 -0.016 0.000 2.599 148 S HA 0.630 5.100 4.470 -0.000 0.000 0.294 148 S C -1.995 172.618 174.600 0.021 0.000 1.094 148 S CA -1.193 57.006 58.200 -0.002 0.000 0.931 148 S CB 1.779 64.977 63.200 -0.003 0.000 1.093 148 S HN 0.596 nan 8.310 nan 0.000 0.488 149 P HA -0.171 nan 4.420 nan 0.000 0.216 149 P C 0.925 178.241 177.300 0.026 0.000 1.150 149 P CA 1.437 64.553 63.100 0.026 0.000 0.837 149 P CB -0.007 31.706 31.700 0.022 0.000 0.786 150 E N 0.808 121.023 120.200 0.024 0.000 2.058 150 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 150 E C 2.080 178.698 176.600 0.030 0.000 0.997 150 E CA 1.547 57.962 56.400 0.026 0.000 0.801 150 E CB -0.353 29.363 29.700 0.026 0.000 0.746 150 E HN 0.473 nan 8.360 nan 0.000 0.450 151 K N 0.061 120.480 120.400 0.033 0.000 2.373 151 K HA 0.185 4.505 4.320 -0.000 0.000 0.200 151 K C 0.870 177.500 176.600 0.051 0.000 1.054 151 K CA 0.556 56.868 56.287 0.041 0.000 1.065 151 K CB 0.763 33.289 32.500 0.043 0.000 0.886 151 K HN 0.142 nan 8.250 nan 0.000 0.546 152 G N 1.885 110.716 108.800 0.051 0.000 2.601 152 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.252 152 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.252 152 G C -0.621 174.333 174.900 0.089 0.000 1.294 152 G CA -0.076 45.063 45.100 0.066 0.000 0.912 152 G HN 0.192 nan 8.290 nan 0.000 0.574 153 L N 0.778 122.073 121.223 0.121 0.000 2.397 153 L HA 0.625 4.965 4.340 -0.000 0.000 0.271 153 L C 0.600 177.570 176.870 0.167 0.000 1.148 153 L CA 0.175 55.121 54.840 0.175 0.000 0.825 153 L CB 1.387 43.581 42.059 0.225 0.000 1.117 153 L HN 0.787 nan 8.230 nan 0.000 0.456 154 E N 2.049 122.357 120.200 0.180 0.000 2.287 154 E HA 0.112 4.462 4.350 -0.000 0.000 0.274 154 E C -1.628 175.118 176.600 0.243 0.000 0.896 154 E CA -0.776 55.740 56.400 0.193 0.000 0.788 154 E CB 0.931 30.710 29.700 0.132 0.000 1.244 154 E HN 0.475 nan 8.360 nan 0.000 0.408 155 W N 6.838 128.210 121.300 0.121 0.000 2.489 155 W HA 0.138 4.798 4.660 -0.000 0.000 0.327 155 W C -0.312 176.279 176.519 0.121 0.000 1.436 155 W CA 0.035 57.455 57.345 0.124 0.000 1.315 155 W CB 0.559 30.080 29.460 0.101 0.000 1.373 155 W HN 0.421 nan 8.180 nan 0.000 0.557 156 V N 5.880 125.595 119.914 -0.332 0.000 2.339 156 V HA 0.191 4.311 4.120 -0.000 0.000 0.234 156 V C 1.266 176.772 176.094 -0.980 0.000 1.053 156 V CA 1.546 63.614 62.300 -0.386 0.000 1.042 156 V CB -1.224 30.595 31.823 -0.007 0.000 0.678 156 V HN 0.700 nan 8.190 nan 0.000 0.475 157 A N -0.779 121.510 122.820 -0.885 0.000 2.726 157 A HA 0.823 5.143 4.320 -0.000 0.000 0.248 157 A C -0.528 176.680 177.584 -0.627 0.000 1.249 157 A CA -0.328 51.182 52.037 -0.879 0.000 0.846 157 A CB 1.829 20.632 19.000 -0.328 0.000 1.391 157 A HN 0.367 nan 8.150 nan 0.000 0.497 158 E N -0.201 119.885 120.200 -0.190 0.000 3.683 158 E HA 0.175 4.525 4.350 -0.000 0.000 0.388 158 E C -1.909 174.771 176.600 0.134 0.000 1.016 158 E CA -0.277 56.244 56.400 0.201 0.000 0.784 158 E CB 0.524 30.607 29.700 0.639 0.000 1.309 158 E HN 0.684 nan 8.360 nan 0.000 0.485 159 I N 3.161 123.801 120.570 0.117 0.000 3.244 159 I HA 0.504 4.674 4.170 -0.000 0.000 0.314 159 I C -0.297 175.932 176.117 0.186 0.000 1.043 159 I CA -0.572 60.755 61.300 0.045 0.000 1.099 159 I CB 0.867 38.799 38.000 -0.114 0.000 1.449 159 I HN 0.643 nan 8.210 nan 0.000 0.625 160 R N 4.320 124.908 120.500 0.147 0.000 2.508 160 R HA 0.273 4.613 4.340 -0.000 0.000 0.283 160 R C -1.710 174.644 176.300 0.090 0.000 1.120 160 R CA -0.607 55.613 56.100 0.200 0.000 0.958 160 R CB 1.147 31.582 30.300 0.225 0.000 1.215 160 R HN 0.605 nan 8.270 nan 0.000 0.427 161 L N 3.971 125.155 121.223 -0.066 0.000 2.910 161 L HA 0.282 4.622 4.340 -0.000 0.000 0.252 161 L C 1.045 177.790 176.870 -0.208 0.000 1.195 161 L CA -0.061 54.637 54.840 -0.236 0.000 1.003 161 L CB -0.020 41.689 42.059 -0.584 0.000 1.328 161 L HN 0.795 nan 8.230 nan 0.000 0.540 162 N N -0.008 118.633 118.700 -0.097 0.000 2.341 162 N HA -0.322 4.418 4.740 -0.000 0.000 0.204 162 N C 1.213 176.689 175.510 -0.057 0.000 0.955 162 N CA 1.841 54.854 53.050 -0.062 0.000 0.946 162 N CB 0.145 38.618 38.487 -0.022 0.000 1.027 162 N HN 0.562 nan 8.380 nan 0.000 0.533 163 S N -2.506 113.173 115.700 -0.035 0.000 3.498 163 S HA -0.123 4.347 4.470 -0.000 0.000 0.092 163 S C -0.794 173.826 174.600 0.033 0.000 0.723 163 S CA 0.175 58.370 58.200 -0.009 0.000 1.369 163 S CB -0.975 62.217 63.200 -0.014 0.000 0.733 163 S HN 0.671 nan 8.310 nan 0.000 0.643 164 D N 2.910 123.337 120.400 0.044 0.000 2.425 164 D HA 0.239 4.879 4.640 -0.000 0.000 0.247 164 D C 1.423 177.800 176.300 0.129 0.000 1.147 164 D CA 0.527 54.571 54.000 0.075 0.000 0.879 164 D CB 0.614 41.459 40.800 0.075 0.000 1.179 164 D HN 0.315 nan 8.370 nan 0.000 0.456 165 N N 3.566 122.358 118.700 0.153 0.000 2.053 165 N HA -0.228 4.511 4.740 -0.000 0.000 0.200 165 N C -0.256 175.571 175.510 0.529 0.000 1.041 165 N CA 1.552 54.760 53.050 0.262 0.000 0.882 165 N CB -0.610 37.956 38.487 0.131 0.000 1.080 165 N HN 0.383 nan 8.380 nan 0.000 0.481 166 F N 0.092 120.090 119.950 0.080 0.000 2.529 166 F HA 0.750 5.277 4.527 -0.000 0.000 0.320 166 F C -0.180 175.664 175.800 0.073 0.000 1.118 166 F CA -1.581 56.477 58.000 0.096 0.000 0.915 166 F CB 2.066 41.123 39.000 0.094 0.000 1.161 166 F HN 0.509 nan 8.300 nan 0.000 0.445 167 A N 1.729 124.660 122.820 0.186 0.000 2.459 167 A HA 0.763 5.083 4.320 -0.000 0.000 0.296 167 A C -0.589 176.993 177.584 -0.002 0.000 1.039 167 A CA -0.511 51.572 52.037 0.078 0.000 0.698 167 A CB 1.486 20.540 19.000 0.090 0.000 1.261 167 A HN 0.753 nan 8.150 nan 0.000 0.405 168 T N -0.682 113.796 114.554 -0.127 0.000 2.926 168 T HA 0.882 5.232 4.350 -0.000 0.000 0.289 168 T C -0.789 173.667 174.700 -0.407 0.000 1.054 168 T CA -0.621 61.417 62.100 -0.102 0.000 1.015 168 T CB 1.395 70.339 68.868 0.128 0.000 1.167 168 T HN 0.796 nan 8.240 nan 0.000 0.526 169 H N -0.600 118.471 119.070 0.002 0.000 3.087 169 H HA 0.556 5.112 4.556 -0.000 0.000 0.348 169 H C -1.453 173.908 175.328 0.056 0.000 1.092 169 H CA -0.571 55.581 56.048 0.174 0.000 1.285 169 H CB 1.020 30.918 29.762 0.226 0.000 1.875 169 H HN 0.642 nan 8.280 nan 0.000 0.512 170 Y N 0.696 121.211 120.300 0.359 0.000 3.072 170 Y HA 0.897 5.447 4.550 -0.000 0.000 0.314 170 Y C 0.194 176.275 175.900 0.302 0.000 1.446 170 Y CA -0.719 57.478 58.100 0.160 0.000 1.055 170 Y CB 0.747 39.198 38.460 -0.014 0.000 1.365 170 Y HN 0.711 nan 8.280 nan 0.000 0.657 171 A N -0.619 122.383 122.820 0.303 0.000 2.583 171 A HA 0.453 4.773 4.320 -0.000 0.000 0.289 171 A C 0.720 178.381 177.584 0.129 0.000 1.151 171 A CA -0.124 52.079 52.037 0.276 0.000 0.695 171 A CB 0.622 19.849 19.000 0.379 0.000 1.290 171 A HN 0.832 nan 8.150 nan 0.000 0.419 172 E N 0.047 120.317 120.200 0.116 0.000 2.335 172 E HA -0.286 4.064 4.350 -0.000 0.000 0.236 172 E C 0.270 176.885 176.600 0.024 0.000 1.103 172 E CA 2.348 58.787 56.400 0.065 0.000 1.010 172 E CB -0.365 29.374 29.700 0.065 0.000 0.859 172 E HN 0.351 nan 8.360 nan 0.000 0.473 173 S N -0.409 115.293 115.700 0.004 0.000 2.235 173 S HA 0.360 4.830 4.470 -0.000 0.000 0.152 173 S C -0.045 174.471 174.600 -0.140 0.000 1.649 173 S CA -0.102 58.072 58.200 -0.043 0.000 1.277 173 S CB 1.484 64.679 63.200 -0.008 0.000 1.299 173 S HN 0.417 nan 8.310 nan 0.000 0.388 174 V N -1.267 118.505 119.914 -0.237 0.000 3.062 174 V HA 0.217 4.337 4.120 -0.000 0.000 0.231 174 V C 0.408 176.192 176.094 -0.516 0.000 1.632 174 V CA -0.556 61.389 62.300 -0.591 0.000 1.115 174 V CB -0.803 30.664 31.823 -0.594 0.000 1.041 174 V HN 0.489 nan 8.190 nan 0.000 0.443 175 K N 2.139 122.389 120.400 -0.250 0.000 2.344 175 K HA 0.497 4.817 4.320 -0.000 0.000 0.260 175 K C 1.330 177.784 176.600 -0.242 0.000 0.988 175 K CA 0.761 56.880 56.287 -0.281 0.000 0.909 175 K CB 0.040 32.465 32.500 -0.126 0.000 0.968 175 K HN 1.107 nan 8.250 nan 0.000 0.505 176 G N 1.144 109.800 108.800 -0.241 0.000 2.550 176 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.233 176 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.233 176 G C 0.987 175.830 174.900 -0.095 0.000 1.170 176 G CA 0.653 45.672 45.100 -0.136 0.000 0.693 176 G HN 0.661 nan 8.290 nan 0.000 0.512 177 K N -0.557 119.776 120.400 -0.111 0.000 2.168 177 K HA 0.340 4.660 4.320 -0.000 0.000 0.201 177 K C 0.503 177.355 176.600 0.420 0.000 1.049 177 K CA 0.973 57.320 56.287 0.101 0.000 0.974 177 K CB 0.262 32.816 32.500 0.090 0.000 0.792 177 K HN 0.413 nan 8.250 nan 0.000 0.463 178 F N 0.813 120.692 119.950 -0.119 0.000 2.611 178 F HA 0.484 5.011 4.527 -0.000 0.000 0.324 178 F C -0.339 175.403 175.800 -0.096 0.000 1.061 178 F CA -2.889 55.058 58.000 -0.088 0.000 0.954 178 F CB 0.638 39.605 39.000 -0.054 0.000 1.301 178 F HN -0.142 nan 8.300 nan 0.000 0.482 179 I N 0.653 121.351 120.570 0.214 0.000 2.512 179 I HA 0.632 4.802 4.170 -0.000 0.000 0.287 179 I C -1.111 175.184 176.117 0.296 0.000 1.069 179 I CA -0.592 60.853 61.300 0.242 0.000 1.056 179 I CB 1.496 39.562 38.000 0.109 0.000 1.229 179 I HN 0.539 nan 8.210 nan 0.000 0.429 180 I N 6.245 127.058 120.570 0.404 0.000 2.779 180 I HA 0.675 4.845 4.170 -0.000 0.000 0.285 180 I C 0.080 176.311 176.117 0.189 0.000 1.134 180 I CA 1.087 62.533 61.300 0.243 0.000 1.398 180 I CB 0.813 38.906 38.000 0.155 0.000 1.404 180 I HN 0.995 nan 8.210 nan 0.000 0.587 181 S N 6.500 122.302 115.700 0.170 0.000 2.552 181 S HA 0.721 5.191 4.470 -0.000 0.000 0.272 181 S C -0.818 173.903 174.600 0.201 0.000 1.150 181 S CA -1.078 57.219 58.200 0.162 0.000 0.849 181 S CB 1.592 64.952 63.200 0.267 0.000 1.113 181 S HN 0.968 nan 8.310 nan 0.000 0.458 182 R N 0.866 121.491 120.500 0.208 0.000 2.808 182 R HA 0.498 4.838 4.340 -0.000 0.000 0.254 182 R C -2.644 173.860 176.300 0.339 0.000 1.145 182 R CA -0.254 55.999 56.100 0.256 0.000 1.066 182 R CB 1.140 31.496 30.300 0.094 0.000 1.268 182 R HN 0.722 nan 8.270 nan 0.000 0.447 183 D N 2.734 123.326 120.400 0.320 0.000 2.391 183 D HA 0.216 4.856 4.640 -0.000 0.000 0.245 183 D C -0.148 176.297 176.300 0.242 0.000 1.069 183 D CA -0.494 53.690 54.000 0.307 0.000 0.831 183 D CB 2.089 43.047 40.800 0.263 0.000 1.204 183 D HN 0.474 nan 8.370 nan 0.000 0.503 184 D N 0.228 120.799 120.400 0.284 0.000 2.133 184 D HA -0.230 4.410 4.640 -0.000 0.000 0.195 184 D C 2.064 178.493 176.300 0.216 0.000 0.997 184 D CA 1.395 55.577 54.000 0.303 0.000 0.840 184 D CB -0.288 40.738 40.800 0.377 0.000 0.947 184 D HN 0.389 nan 8.370 nan 0.000 0.452 185 S N 0.459 116.264 115.700 0.176 0.000 2.392 185 S HA -0.260 4.210 4.470 -0.000 0.000 0.232 185 S C 1.682 176.352 174.600 0.116 0.000 1.041 185 S CA 1.308 59.584 58.200 0.127 0.000 1.026 185 S CB -0.298 62.964 63.200 0.103 0.000 0.845 185 S HN 0.247 nan 8.310 nan 0.000 0.465 186 K N 0.502 120.983 120.400 0.135 0.000 2.305 186 K HA 0.186 4.506 4.320 -0.000 0.000 0.199 186 K C 0.822 177.482 176.600 0.101 0.000 1.047 186 K CA 0.658 57.025 56.287 0.133 0.000 0.976 186 K CB -0.022 32.595 32.500 0.196 0.000 0.765 186 K HN 0.460 nan 8.250 nan 0.000 0.474 187 S N -0.312 115.442 115.700 0.090 0.000 2.857 187 S HA -0.174 4.296 4.470 -0.000 0.000 0.268 187 S C 0.178 174.717 174.600 -0.102 0.000 1.297 187 S CA 1.001 59.207 58.200 0.011 0.000 1.280 187 S CB -1.025 62.179 63.200 0.008 0.000 1.562 187 S HN 0.358 nan 8.310 nan 0.000 0.661 188 R N 0.551 121.037 120.500 -0.024 0.000 2.782 188 R HA 0.729 5.069 4.340 -0.000 0.000 0.258 188 R C -0.481 175.791 176.300 -0.046 0.000 1.055 188 R CA -0.800 55.236 56.100 -0.105 0.000 1.065 188 R CB 1.006 31.221 30.300 -0.143 0.000 1.172 188 R HN 0.271 nan 8.270 nan 0.000 0.510 189 L N 2.505 123.661 121.223 -0.112 0.000 2.471 189 L HA 0.392 4.732 4.340 -0.000 0.000 0.263 189 L C -1.718 175.267 176.870 0.192 0.000 0.985 189 L CA -0.533 54.334 54.840 0.045 0.000 0.868 189 L CB 0.723 42.715 42.059 -0.113 0.000 1.203 189 L HN 0.596 nan 8.230 nan 0.000 0.429 190 Y N 4.362 124.771 120.300 0.182 0.000 2.310 190 Y HA 0.464 5.014 4.550 -0.000 0.000 0.326 190 Y C 0.056 176.008 175.900 0.087 0.000 1.151 190 Y CA -0.381 57.801 58.100 0.136 0.000 1.195 190 Y CB 1.697 40.197 38.460 0.068 0.000 1.210 190 Y HN 0.552 nan 8.280 nan 0.000 0.483 191 L N 3.692 124.901 121.223 -0.023 0.000 2.490 191 L HA 0.333 4.673 4.340 -0.000 0.000 0.256 191 L C -1.012 175.637 176.870 -0.369 0.000 1.089 191 L CA -0.205 54.430 54.840 -0.342 0.000 0.916 191 L CB 0.676 42.014 42.059 -1.202 0.000 1.188 191 L HN 0.567 nan 8.230 nan 0.000 0.476 192 Q N 5.172 124.873 119.800 -0.165 0.000 2.295 192 Q HA 0.455 4.795 4.340 -0.000 0.000 0.259 192 Q C -0.810 175.059 176.000 -0.217 0.000 0.976 192 Q CA -0.019 55.677 55.803 -0.178 0.000 0.923 192 Q CB 1.474 30.168 28.738 -0.074 0.000 1.185 192 Q HN 0.589 nan 8.270 nan 0.000 0.410 193 M N 1.733 121.089 119.600 -0.406 0.000 2.227 193 M HA 0.501 4.981 4.480 -0.000 0.000 0.335 193 M C -1.151 174.971 176.300 -0.296 0.000 1.053 193 M CA -0.654 54.283 55.300 -0.606 0.000 0.973 193 M CB 1.077 32.810 32.600 -1.446 0.000 1.623 193 M HN 0.300 nan 8.290 nan 0.000 0.434 194 N N 0.275 118.939 118.700 -0.060 0.000 2.292 194 N HA 0.460 5.200 4.740 -0.000 0.000 0.303 194 N C -0.235 175.304 175.510 0.049 0.000 1.140 194 N CA -0.581 52.457 53.050 -0.021 0.000 0.788 194 N CB 1.902 40.388 38.487 -0.001 0.000 1.361 194 N HN 0.872 nan 8.380 nan 0.000 0.489 195 S N 0.177 115.886 115.700 0.014 0.000 3.672 195 S HA -0.152 4.318 4.470 -0.000 0.000 0.319 195 S C -0.026 174.604 174.600 0.049 0.000 1.151 195 S CA -0.103 58.115 58.200 0.030 0.000 0.911 195 S CB -1.329 61.896 63.200 0.043 0.000 0.939 195 S HN 0.446 nan 8.310 nan 0.000 0.524 196 L N 0.678 121.914 121.223 0.022 0.000 2.516 196 L HA 0.145 4.485 4.340 -0.000 0.000 0.288 196 L C 1.178 178.072 176.870 0.040 0.000 1.246 196 L CA 0.853 55.711 54.840 0.031 0.000 0.844 196 L CB 0.268 42.297 42.059 -0.051 0.000 1.106 196 L HN 0.415 nan 8.230 nan 0.000 0.509 197 R N 0.708 121.247 120.500 0.064 0.000 2.885 197 R HA 0.471 4.811 4.340 -0.000 0.000 0.260 197 R C 0.632 176.962 176.300 0.050 0.000 1.107 197 R CA -0.282 55.847 56.100 0.050 0.000 0.978 197 R CB 1.117 31.450 30.300 0.055 0.000 1.227 197 R HN 0.670 nan 8.270 nan 0.000 0.473 198 A N 1.026 123.870 122.820 0.039 0.000 1.849 198 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 198 A C 1.689 179.303 177.584 0.050 0.000 1.202 198 A CA 2.231 54.290 52.037 0.037 0.000 0.629 198 A CB -0.748 18.269 19.000 0.029 0.000 0.834 198 A HN 0.829 nan 8.150 nan 0.000 0.447 199 E N 0.416 120.648 120.200 0.054 0.000 2.217 199 E HA -0.245 4.105 4.350 -0.000 0.000 0.219 199 E C 1.377 178.029 176.600 0.087 0.000 1.070 199 E CA 1.990 58.428 56.400 0.063 0.000 0.889 199 E CB -0.376 29.362 29.700 0.063 0.000 0.768 199 E HN 0.698 nan 8.360 nan 0.000 0.465 200 D N 0.004 120.477 120.400 0.123 0.000 2.378 200 D HA -0.045 4.595 4.640 -0.000 0.000 0.227 200 D C -0.056 176.353 176.300 0.182 0.000 1.012 200 D CA 0.513 54.629 54.000 0.192 0.000 0.905 200 D CB -0.175 40.780 40.800 0.259 0.000 0.895 200 D HN 0.168 nan 8.370 nan 0.000 0.532 201 T N 0.909 115.528 114.554 0.108 0.000 2.888 201 T HA 0.440 4.790 4.350 -0.000 0.000 0.301 201 T C 0.698 175.440 174.700 0.070 0.000 1.001 201 T CA -0.089 62.066 62.100 0.092 0.000 1.147 201 T CB 1.651 70.549 68.868 0.050 0.000 0.931 201 T HN 0.256 nan 8.240 nan 0.000 0.541 202 G N 1.596 110.448 108.800 0.087 0.000 2.323 202 G HA2 0.399 4.359 3.960 -0.000 0.000 0.291 202 G HA3 0.399 4.359 3.960 -0.000 0.000 0.291 202 G C -1.780 173.104 174.900 -0.026 0.000 1.278 202 G CA -1.021 44.060 45.100 -0.031 0.000 0.860 202 G HN 0.676 nan 8.290 nan 0.000 0.504 203 I N 0.764 121.218 120.570 -0.192 0.000 2.336 203 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 203 I C -0.963 174.874 176.117 -0.466 0.000 0.991 203 I CA -0.594 60.564 61.300 -0.236 0.000 1.227 203 I CB 1.368 39.156 38.000 -0.353 0.000 1.366 203 I HN 0.331 nan 8.210 nan 0.000 0.466 204 Y N 5.742 125.908 120.300 -0.224 0.000 2.367 204 Y HA 0.351 4.901 4.550 -0.000 0.000 0.342 204 Y C -0.209 175.706 175.900 0.025 0.000 0.979 204 Y CA -0.435 57.637 58.100 -0.048 0.000 1.161 204 Y CB 0.532 39.060 38.460 0.113 0.000 1.155 204 Y HN 0.319 nan 8.280 nan 0.000 0.503 205 Y N 1.812 122.288 120.300 0.293 0.000 2.310 205 Y HA 0.404 4.954 4.550 -0.000 0.000 0.326 205 Y C 0.268 176.131 175.900 -0.062 0.000 1.151 205 Y CA -1.648 56.557 58.100 0.176 0.000 1.195 205 Y CB 1.221 39.854 38.460 0.289 0.000 1.210 205 Y HN 0.637 nan 8.280 nan 0.000 0.483 206 c N 5.153 123.691 118.600 -0.104 0.000 2.321 206 c HA 0.819 5.389 4.570 -0.000 0.000 0.323 206 c C -0.936 172.834 174.090 -0.533 0.000 1.191 206 c CA -0.796 55.153 56.329 -0.633 0.000 1.455 206 c CB -0.626 41.407 42.510 -0.795 0.000 2.083 206 c HN 0.747 nan 8.230 nan 0.000 0.442 207 V N 8.391 127.894 119.914 -0.687 0.000 2.487 207 V HA 0.844 4.964 4.120 -0.000 0.000 0.298 207 V C -0.836 174.875 176.094 -0.638 0.000 1.028 207 V CA -0.422 61.431 62.300 -0.744 0.000 0.860 207 V CB 1.633 32.641 31.823 -1.358 0.000 0.991 207 V HN 1.105 nan 8.190 nan 0.000 0.427 208 L N 4.334 125.264 121.223 -0.489 0.000 2.362 208 L HA 0.968 5.308 4.340 -0.000 0.000 0.275 208 L C -0.677 175.943 176.870 -0.417 0.000 0.998 208 L CA -0.675 53.871 54.840 -0.491 0.000 0.820 208 L CB 1.717 43.548 42.059 -0.379 0.000 1.270 208 L HN 0.830 nan 8.230 nan 0.000 0.415 209 R N 4.204 124.193 120.500 -0.851 0.000 2.686 209 R HA 0.823 5.163 4.340 -0.000 0.000 0.286 209 R C -3.006 173.165 176.300 -0.215 0.000 0.969 209 R CA -1.842 53.928 56.100 -0.551 0.000 0.898 209 R CB 2.446 32.344 30.300 -0.669 0.000 1.183 209 R HN 0.634 nan 8.270 nan 0.000 0.456 210 P HA 0.266 nan 4.420 nan 0.000 0.293 210 P C -0.508 177.074 177.300 0.469 0.000 1.291 210 P CA -0.589 62.799 63.100 0.480 0.000 0.867 210 P CB 1.507 33.671 31.700 0.773 0.000 1.074 211 L N 2.187 123.565 121.223 0.260 0.000 2.955 211 L HA 0.227 4.567 4.340 -0.000 0.000 0.238 211 L C 0.594 177.447 176.870 -0.028 0.000 1.359 211 L CA -0.393 54.540 54.840 0.155 0.000 1.214 211 L CB -1.258 40.863 42.059 0.104 0.000 1.600 211 L HN 0.221 nan 8.230 nan 0.000 0.442 212 F N -1.336 118.664 119.950 0.083 0.000 2.472 212 F HA -0.065 4.462 4.527 -0.000 0.000 0.312 212 F C 1.516 177.372 175.800 0.093 0.000 1.256 212 F CA 0.220 58.258 58.000 0.063 0.000 1.275 212 F CB 0.128 39.152 39.000 0.041 0.000 1.228 212 F HN -0.005 nan 8.300 nan 0.000 0.567 213 Y N 0.233 120.601 120.300 0.113 0.000 2.089 213 Y HA -0.136 4.414 4.550 0.000 0.000 0.282 213 Y C 0.113 175.938 175.900 -0.126 0.000 1.139 213 Y CA 1.490 59.554 58.100 -0.059 0.000 1.123 213 Y CB -0.155 38.267 38.460 -0.065 0.000 0.980 213 Y HN 0.288 nan 8.280 nan 0.000 0.493 214 Y N -1.263 119.174 120.300 0.228 0.000 2.492 214 Y HA 0.626 5.176 4.550 -0.000 0.000 0.346 214 Y C 0.086 176.026 175.900 0.068 0.000 0.997 214 Y CA -1.205 56.948 58.100 0.089 0.000 1.025 214 Y CB 1.643 40.124 38.460 0.036 0.000 1.263 214 Y HN 0.140 nan 8.280 nan 0.000 0.454 215 A N 1.362 124.387 122.820 0.341 0.000 3.929 215 A HA 0.673 4.993 4.320 -0.000 0.000 0.264 215 A C -2.109 175.478 177.584 0.006 0.000 0.988 215 A CA 0.024 52.088 52.037 0.046 0.000 0.553 215 A CB 0.371 19.314 19.000 -0.094 0.000 1.716 215 A HN 0.892 nan 8.150 nan 0.000 0.835 216 V N 0.802 120.640 119.914 -0.126 0.000 3.130 216 V HA 0.653 4.773 4.120 -0.000 0.000 0.310 216 V C -1.404 174.475 176.094 -0.358 0.000 1.158 216 V CA 0.034 62.236 62.300 -0.164 0.000 1.029 216 V CB 1.936 33.641 31.823 -0.197 0.000 1.057 216 V HN 1.321 nan 8.190 nan 0.000 0.436 217 D N 1.884 122.134 120.400 -0.250 0.000 2.411 217 D HA 0.303 4.943 4.640 -0.000 0.000 0.251 217 D C -1.035 174.964 176.300 -0.501 0.000 1.201 217 D CA 0.224 54.031 54.000 -0.322 0.000 0.996 217 D CB 0.873 41.608 40.800 -0.109 0.000 1.101 217 D HN 0.478 nan 8.370 nan 0.000 0.504 218 Y N -2.531 117.773 120.300 0.005 0.000 2.633 218 Y HA 0.577 5.127 4.550 -0.000 0.000 0.339 218 Y C -0.538 175.412 175.900 0.084 0.000 1.045 218 Y CA -0.996 57.159 58.100 0.092 0.000 1.098 218 Y CB 1.683 40.148 38.460 0.008 0.000 1.296 218 Y HN 0.353 nan 8.280 nan 0.000 0.494 219 W N -0.961 120.365 121.300 0.044 0.000 3.047 219 W HA 0.677 5.337 4.660 -0.000 0.000 0.341 219 W C 0.133 176.633 176.519 -0.032 0.000 1.225 219 W CA -0.998 56.321 57.345 -0.044 0.000 1.150 219 W CB 1.326 30.726 29.460 -0.100 0.000 1.470 219 W HN 0.687 nan 8.180 nan 0.000 0.578 220 G N -0.117 108.808 108.800 0.208 0.000 3.099 220 G HA2 0.402 4.362 3.960 -0.000 0.000 0.151 220 G HA3 0.402 4.362 3.960 -0.000 0.000 0.151 220 G C -0.345 174.670 174.900 0.190 0.000 1.265 220 G CA -0.061 45.116 45.100 0.129 0.000 0.981 220 G HN 0.373 nan 8.290 nan 0.000 0.601 221 Q N -1.624 118.292 119.800 0.193 0.000 2.245 221 Q HA 0.424 4.764 4.340 -0.000 0.000 0.250 221 Q C 0.723 176.933 176.000 0.349 0.000 0.830 221 Q CA 0.859 56.804 55.803 0.237 0.000 0.950 221 Q CB 1.407 30.226 28.738 0.135 0.000 1.124 221 Q HN 1.250 nan 8.270 nan 0.000 0.502 222 G N 0.060 109.038 108.800 0.297 0.000 2.610 222 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.304 222 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.304 222 G C -0.657 174.319 174.900 0.126 0.000 1.309 222 G CA -0.528 44.698 45.100 0.211 0.000 0.906 222 G HN 0.503 nan 8.290 nan 0.000 0.521 223 T N -3.317 111.288 114.554 0.086 0.000 3.128 223 T HA 0.655 5.005 4.350 -0.000 0.000 0.363 223 T C -0.268 174.464 174.700 0.054 0.000 1.610 223 T CA 0.441 62.578 62.100 0.061 0.000 1.126 223 T CB 1.215 70.113 68.868 0.049 0.000 1.416 223 T HN 2.061 nan 8.240 nan 0.000 0.480 224 S N 0.615 116.336 115.700 0.035 0.000 2.580 224 S HA 0.634 5.104 4.470 -0.000 0.000 0.274 224 S C -0.270 174.348 174.600 0.030 0.000 1.329 224 S CA -0.416 57.806 58.200 0.037 0.000 1.036 224 S CB 0.228 63.441 63.200 0.022 0.000 0.919 224 S HN 0.724 nan 8.310 nan 0.000 0.515 225 V N 4.041 123.988 119.914 0.056 0.000 2.588 225 V HA 0.508 4.628 4.120 -0.000 0.000 0.304 225 V C -0.485 175.623 176.094 0.023 0.000 1.042 225 V CA -0.632 61.670 62.300 0.004 0.000 0.877 225 V CB 2.204 33.998 31.823 -0.049 0.000 0.996 225 V HN 0.984 nan 8.190 nan 0.000 0.425 226 T N 3.947 118.498 114.554 -0.006 0.000 2.864 226 T HA 0.425 4.775 4.350 -0.000 0.000 0.299 226 T C -0.514 174.181 174.700 -0.010 0.000 1.011 226 T CA -0.369 61.732 62.100 0.002 0.000 0.975 226 T CB 1.477 70.345 68.868 -0.000 0.000 0.962 226 T HN 0.294 nan 8.240 nan 0.000 0.448 227 V N 3.444 123.358 119.914 0.000 0.000 2.334 227 V HA 0.655 4.775 4.120 -0.000 0.000 0.267 227 V C 0.190 176.285 176.094 0.001 0.000 1.040 227 V CA -0.133 62.164 62.300 -0.005 0.000 0.866 227 V CB 0.917 32.743 31.823 0.006 0.000 1.019 227 V HN 0.895 nan 8.190 nan 0.000 0.468 228 S N 2.471 118.169 115.700 -0.004 0.000 2.556 228 S HA 0.433 4.903 4.470 -0.000 0.000 0.271 228 S C 0.902 175.500 174.600 -0.004 0.000 1.135 228 S CA -0.113 58.087 58.200 -0.001 0.000 0.858 228 S CB 2.302 65.502 63.200 -0.000 0.000 1.114 228 S HN 0.708 nan 8.310 nan 0.000 0.468 229 S N 1.581 117.280 115.700 -0.002 0.000 2.470 229 S HA 0.280 4.750 4.470 -0.000 0.000 0.225 229 S C 1.114 175.711 174.600 -0.004 0.000 1.006 229 S CA 0.306 58.505 58.200 -0.003 0.000 0.934 229 S CB -0.371 62.829 63.200 -0.001 0.000 0.778 229 S HN 0.931 nan 8.310 nan 0.000 0.517 230 A N 0.000 122.818 122.820 -0.003 0.000 2.254 230 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 230 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 230 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 230 A HN 0.000 nan 8.150 nan 0.000 0.486