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 1w9o_1_B DATA FIRST_RESID 110 DATA SEQUENCE MDPREVILCK DQDGKIGLRL KSIDNGIFVQ LVQANSPASL VGLRFGDQVL DATA SEQUENCE QINGENCAGW SSDKAHKVLK QAFGEKITMT IRDRPFERTI TMHKDSTGHV DATA SEQUENCE GFIFKNGKIT SIVKDSSAAR NGLLTEHNIC EINGQNVIGL KDSQIADILS DATA SEQUENCE TSGTVVTITI MPA 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 110 M HA 0.000 nan 4.480 nan 0.000 0.227 110 M C 0.000 176.277 176.300 -0.038 0.000 1.140 110 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 110 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 111 D N 3.520 123.900 120.400 -0.033 0.000 2.368 111 D HA 0.380 5.021 4.640 0.001 0.000 0.240 111 D C -1.981 174.294 176.300 -0.042 0.000 1.169 111 D CA -0.340 53.638 54.000 -0.037 0.000 0.906 111 D CB 0.357 41.139 40.800 -0.030 0.000 1.187 111 D HN 0.118 nan 8.370 nan 0.000 0.435 112 P HA 0.260 nan 4.420 nan 0.000 0.276 112 P C -0.440 176.834 177.300 -0.044 0.000 1.261 112 P CA -0.464 62.602 63.100 -0.056 0.000 0.800 112 P CB 0.762 32.420 31.700 -0.069 0.000 1.066 113 R N -0.573 119.901 120.500 -0.042 0.000 2.854 113 R HA 0.644 4.985 4.340 0.001 0.000 0.271 113 R C -1.081 175.199 176.300 -0.033 0.000 0.994 113 R CA -0.873 55.207 56.100 -0.032 0.000 0.945 113 R CB 1.270 31.555 30.300 -0.024 0.000 1.194 113 R HN 0.190 nan 8.270 nan 0.000 0.476 114 E N 1.174 121.359 120.200 -0.026 0.000 2.191 114 E HA 0.381 4.732 4.350 0.001 0.000 0.278 114 E C -0.539 176.052 176.600 -0.015 0.000 0.972 114 E CA -0.774 55.612 56.400 -0.023 0.000 0.804 114 E CB 2.150 31.838 29.700 -0.020 0.000 1.110 114 E HN 0.536 nan 8.360 nan 0.000 0.394 115 V N -0.290 119.616 119.914 -0.013 0.000 2.914 115 V HA 0.652 4.773 4.120 0.001 0.000 0.314 115 V C -0.734 175.360 176.094 -0.001 0.000 1.084 115 V CA -0.956 61.341 62.300 -0.006 0.000 0.963 115 V CB 1.884 33.705 31.823 -0.003 0.000 1.025 115 V HN 0.486 nan 8.190 nan 0.000 0.432 116 I N 3.709 124.280 120.570 0.002 0.000 2.439 116 I HA 0.511 4.681 4.170 0.001 0.000 0.283 116 I C -0.690 175.431 176.117 0.006 0.000 1.023 116 I CA -0.302 61.000 61.300 0.005 0.000 1.100 116 I CB 1.210 39.212 38.000 0.003 0.000 1.238 116 I HN 0.559 nan 8.210 nan 0.000 0.445 117 L N 5.312 126.541 121.223 0.009 0.000 2.387 117 L HA 0.557 4.898 4.340 0.001 0.000 0.266 117 L C 0.018 176.891 176.870 0.006 0.000 1.059 117 L CA -0.251 54.595 54.840 0.010 0.000 0.801 117 L CB 1.644 43.713 42.059 0.016 0.000 1.223 117 L HN 0.623 nan 8.230 nan 0.000 0.456 118 C N 1.384 120.686 119.300 0.003 0.000 2.396 118 C HA 0.461 4.922 4.460 0.001 0.000 0.321 118 C C -0.125 174.864 174.990 -0.003 0.000 1.233 118 C CA -1.135 57.881 59.018 -0.003 0.000 1.440 118 C CB 0.384 28.120 27.740 -0.006 0.000 2.110 118 C HN 0.769 nan 8.230 nan 0.000 0.473 119 K N 3.773 124.168 120.400 -0.007 0.000 2.355 119 K HA 0.241 4.562 4.320 0.001 0.000 0.270 119 K C 0.432 177.027 176.600 -0.009 0.000 1.003 119 K CA 0.217 56.501 56.287 -0.006 0.000 0.957 119 K CB 0.797 33.290 32.500 -0.011 0.000 0.939 119 K HN 0.865 nan 8.250 nan 0.000 0.482 120 D N 0.185 120.581 120.400 -0.006 0.000 2.315 120 D HA -0.131 4.509 4.640 0.001 0.000 0.275 120 D C 1.198 177.492 176.300 -0.010 0.000 1.218 120 D CA -0.193 53.803 54.000 -0.006 0.000 1.040 120 D CB 0.317 41.115 40.800 -0.003 0.000 1.123 120 D HN 0.511 nan 8.370 nan 0.000 0.541 121 Q N -0.481 119.314 119.800 -0.008 0.000 2.061 121 Q HA -0.202 4.139 4.340 0.001 0.000 0.204 121 Q C 1.271 177.265 176.000 -0.010 0.000 0.984 121 Q CA 2.154 57.952 55.803 -0.010 0.000 0.846 121 Q CB -0.194 28.540 28.738 -0.007 0.000 0.902 121 Q HN 0.583 nan 8.270 nan 0.000 0.421 122 D N -2.161 118.235 120.400 -0.008 0.000 2.149 122 D HA 0.016 4.656 4.640 0.001 0.000 0.206 122 D C 1.149 177.444 176.300 -0.008 0.000 0.967 122 D CA 1.229 55.224 54.000 -0.007 0.000 0.848 122 D CB 0.407 41.204 40.800 -0.006 0.000 0.998 122 D HN 0.465 nan 8.370 nan 0.000 0.474 123 G N 1.119 109.915 108.800 -0.007 0.000 2.240 123 G HA2 -0.140 3.821 3.960 0.001 0.000 0.181 123 G HA3 -0.140 3.821 3.960 0.001 0.000 0.181 123 G C -0.050 174.850 174.900 0.000 0.000 1.028 123 G CA -0.339 44.758 45.100 -0.005 0.000 0.760 123 G HN 0.273 nan 8.290 nan 0.000 0.508 124 K N 0.760 121.159 120.400 -0.002 0.000 2.098 124 K HA 0.766 5.086 4.320 0.001 0.000 0.261 124 K C 1.453 178.056 176.600 0.004 0.000 0.987 124 K CA -0.636 55.651 56.287 -0.001 0.000 0.916 124 K CB 0.629 33.125 32.500 -0.007 0.000 1.039 124 K HN 0.371 nan 8.250 nan 0.000 0.455 125 I N -0.546 120.029 120.570 0.009 0.000 4.338 125 I HA 0.415 4.586 4.170 0.001 0.000 0.329 125 I C 0.560 176.688 176.117 0.019 0.000 1.378 125 I CA -0.240 61.070 61.300 0.016 0.000 1.170 125 I CB 0.876 38.891 38.000 0.026 0.000 1.206 125 I HN 0.830 nan 8.210 nan 0.000 0.432 126 G N 2.608 111.416 108.800 0.013 0.000 2.171 126 G HA2 -0.203 3.758 3.960 0.001 0.000 0.238 126 G HA3 -0.203 3.758 3.960 0.001 0.000 0.238 126 G C -0.737 174.180 174.900 0.029 0.000 1.039 126 G CA 0.260 45.370 45.100 0.017 0.000 0.759 126 G HN 0.362 nan 8.290 nan 0.000 0.501 127 L N -0.072 121.168 121.223 0.029 0.000 2.409 127 L HA 0.788 5.129 4.340 0.001 0.000 0.272 127 L C -0.067 176.836 176.870 0.055 0.000 0.980 127 L CA -1.151 53.726 54.840 0.060 0.000 0.826 127 L CB 1.687 43.793 42.059 0.079 0.000 1.268 127 L HN 0.221 nan 8.230 nan 0.000 0.407 128 R N 4.531 125.095 120.500 0.106 0.000 2.514 128 R HA 0.785 5.126 4.340 0.001 0.000 0.301 128 R C -1.450 175.041 176.300 0.320 0.000 0.962 128 R CA -0.655 55.559 56.100 0.189 0.000 0.882 128 R CB 1.421 31.797 30.300 0.126 0.000 1.143 128 R HN 0.686 nan 8.270 nan 0.000 0.452 129 L N 1.769 123.316 121.223 0.539 0.000 2.279 129 L HA 0.640 4.980 4.340 0.001 0.000 0.262 129 L C -0.450 176.485 176.870 0.109 0.000 1.019 129 L CA -0.998 53.978 54.840 0.227 0.000 0.823 129 L CB 2.066 44.194 42.059 0.114 0.000 1.358 129 L HN 0.408 nan 8.230 nan 0.000 0.432 130 K N 0.530 120.987 120.400 0.095 0.000 2.565 130 K HA 0.275 4.596 4.320 0.001 0.000 0.251 130 K C -1.359 175.322 176.600 0.135 0.000 0.956 130 K CA -0.339 56.003 56.287 0.091 0.000 0.809 130 K CB 2.342 34.901 32.500 0.099 0.000 1.267 130 K HN 0.559 nan 8.250 nan 0.000 0.438 131 S N 4.244 120.000 115.700 0.094 0.000 2.510 131 S HA 0.419 4.890 4.470 0.001 0.000 0.279 131 S C -0.253 174.425 174.600 0.130 0.000 1.284 131 S CA -0.174 58.104 58.200 0.129 0.000 1.059 131 S CB -0.055 63.196 63.200 0.086 0.000 0.901 131 S HN 0.436 nan 8.310 nan 0.000 0.491 132 I N 4.032 124.728 120.570 0.210 0.000 2.534 132 I HA 0.252 4.422 4.170 0.001 0.000 0.286 132 I C -0.816 175.416 176.117 0.192 0.000 1.094 132 I CA -0.583 60.780 61.300 0.105 0.000 1.055 132 I CB 1.914 39.833 38.000 -0.135 0.000 1.225 132 I HN 0.549 nan 8.210 nan 0.000 0.435 133 D N 4.692 125.155 120.400 0.104 0.000 2.723 133 D HA -0.226 4.415 4.640 0.001 0.000 0.236 133 D C 0.269 176.646 176.300 0.129 0.000 1.138 133 D CA 0.928 54.995 54.000 0.113 0.000 0.676 133 D CB -0.950 39.934 40.800 0.140 0.000 1.069 133 D HN 0.824 nan 8.370 nan 0.000 0.430 134 N N -1.960 116.808 118.700 0.113 0.000 2.776 134 N HA -0.170 4.571 4.740 0.001 0.000 0.250 134 N C 0.551 176.105 175.510 0.073 0.000 1.112 134 N CA 1.540 54.642 53.050 0.086 0.000 0.733 134 N CB -1.060 37.461 38.487 0.058 0.000 1.097 134 N HN 0.598 nan 8.380 nan 0.000 0.558 135 G N -0.496 108.390 108.800 0.143 0.000 2.685 135 G HA2 0.752 4.712 3.960 0.001 0.000 0.298 135 G HA3 0.752 4.712 3.960 0.001 0.000 0.298 135 G C -0.438 174.494 174.900 0.053 0.000 1.277 135 G CA -0.456 44.668 45.100 0.041 0.000 0.986 135 G HN 0.095 nan 8.290 nan 0.000 0.487 136 I N 0.290 120.734 120.570 -0.210 0.000 2.433 136 I HA 0.519 4.689 4.170 0.001 0.000 0.292 136 I C -1.181 174.726 176.117 -0.350 0.000 1.001 136 I CA -0.543 60.690 61.300 -0.112 0.000 1.119 136 I CB 1.460 39.399 38.000 -0.103 0.000 1.289 136 I HN 0.234 nan 8.210 nan 0.000 0.438 137 F N 4.327 124.266 119.950 -0.018 0.000 2.576 137 F HA 0.416 4.944 4.527 0.001 0.000 0.313 137 F C 0.221 176.001 175.800 -0.032 0.000 1.078 137 F CA -0.993 56.984 58.000 -0.038 0.000 0.921 137 F CB 1.749 40.718 39.000 -0.053 0.000 1.232 137 F HN -0.037 nan 8.300 nan 0.000 0.459 138 V N 2.768 122.756 119.914 0.122 0.000 2.450 138 V HA -0.014 4.107 4.120 0.001 0.000 0.281 138 V C 0.652 176.800 176.094 0.089 0.000 1.019 138 V CA 0.280 62.641 62.300 0.102 0.000 1.062 138 V CB 0.903 32.775 31.823 0.083 0.000 0.979 138 V HN 0.881 nan 8.190 nan 0.000 0.477 139 Q N 5.081 124.984 119.800 0.172 0.000 2.226 139 Q HA 0.227 4.567 4.340 0.001 0.000 0.199 139 Q C -0.021 176.208 176.000 0.383 0.000 0.945 139 Q CA 0.889 56.848 55.803 0.259 0.000 0.861 139 Q CB 0.385 29.255 28.738 0.219 0.000 0.953 139 Q HN 0.607 nan 8.270 nan 0.000 0.490 140 L N -0.092 121.283 121.223 0.253 0.000 2.472 140 L HA 0.583 4.924 4.340 0.001 0.000 0.260 140 L C -1.844 175.110 176.870 0.141 0.000 0.963 140 L CA -0.822 54.136 54.840 0.196 0.000 0.829 140 L CB 2.600 44.736 42.059 0.129 0.000 1.348 140 L HN -0.154 nan 8.230 nan 0.000 0.408 141 V N 4.326 124.311 119.914 0.119 0.000 2.325 141 V HA 0.406 4.526 4.120 0.001 0.000 0.280 141 V C -0.290 175.839 176.094 0.058 0.000 1.016 141 V CA -0.668 61.684 62.300 0.087 0.000 0.818 141 V CB 1.194 33.072 31.823 0.092 0.000 1.019 141 V HN 0.788 nan 8.190 nan 0.000 0.434 142 Q N 2.955 122.782 119.800 0.044 0.000 2.304 142 Q HA 0.349 4.690 4.340 0.001 0.000 0.301 142 Q C 0.486 176.502 176.000 0.027 0.000 1.063 142 Q CA 0.600 56.421 55.803 0.029 0.000 0.947 142 Q CB 0.720 29.471 28.738 0.021 0.000 1.201 142 Q HN 0.907 nan 8.270 nan 0.000 0.389 143 A N 3.298 126.131 122.820 0.022 0.000 2.351 143 A HA 0.303 4.624 4.320 0.001 0.000 0.257 143 A C 0.128 177.721 177.584 0.015 0.000 1.087 143 A CA -0.306 51.742 52.037 0.019 0.000 0.798 143 A CB 0.229 19.238 19.000 0.016 0.000 1.033 143 A HN 0.912 nan 8.150 nan 0.000 0.488 144 N N -0.509 118.200 118.700 0.015 0.000 2.708 144 N HA -0.174 4.567 4.740 0.001 0.000 0.249 144 N C 0.176 175.693 175.510 0.011 0.000 1.097 144 N CA 1.320 54.377 53.050 0.012 0.000 0.710 144 N CB -1.835 36.658 38.487 0.009 0.000 1.032 144 N HN 1.044 nan 8.380 nan 0.000 0.551 145 S N -1.586 114.122 115.700 0.014 0.000 2.745 145 S HA 0.661 5.132 4.470 0.001 0.000 0.292 145 S C -1.662 172.947 174.600 0.015 0.000 1.133 145 S CA -1.293 56.916 58.200 0.014 0.000 0.998 145 S CB 2.684 65.894 63.200 0.017 0.000 1.087 145 S HN -0.252 nan 8.310 nan 0.000 0.551 146 P HA -0.010 nan 4.420 nan 0.000 0.218 146 P C 1.467 178.779 177.300 0.019 0.000 1.148 146 P CA 1.776 64.884 63.100 0.014 0.000 0.822 146 P CB -0.250 31.458 31.700 0.012 0.000 0.784 147 A N 0.193 123.028 122.820 0.025 0.000 1.902 147 A HA -0.195 4.126 4.320 0.001 0.000 0.217 147 A C 2.380 179.983 177.584 0.031 0.000 1.181 147 A CA 2.324 54.380 52.037 0.032 0.000 0.623 147 A CB -1.589 17.436 19.000 0.042 0.000 0.818 147 A HN 0.352 nan 8.150 nan 0.000 0.443 148 S N -0.337 115.380 115.700 0.029 0.000 2.402 148 S HA -0.108 4.363 4.470 0.001 0.000 0.229 148 S C 1.870 176.483 174.600 0.022 0.000 1.021 148 S CA 1.260 59.476 58.200 0.028 0.000 0.974 148 S CB -0.626 62.589 63.200 0.025 0.000 0.800 148 S HN 0.478 nan 8.310 nan 0.000 0.484 149 L N 2.530 123.764 121.223 0.018 0.000 2.017 149 L HA 0.056 4.397 4.340 0.001 0.000 0.208 149 L C 2.227 179.105 176.870 0.013 0.000 1.073 149 L CA 1.853 56.701 54.840 0.013 0.000 0.745 149 L CB -0.481 41.584 42.059 0.010 0.000 0.894 149 L HN 0.406 nan 8.230 nan 0.000 0.432 150 V N -2.033 117.890 119.914 0.014 0.000 3.563 150 V HA 0.438 4.559 4.120 0.001 0.000 0.299 150 V C 1.345 177.447 176.094 0.014 0.000 1.290 150 V CA 0.283 62.590 62.300 0.012 0.000 1.201 150 V CB -1.104 30.725 31.823 0.010 0.000 1.045 150 V HN 0.673 nan 8.190 nan 0.000 0.425 151 G N 0.484 109.295 108.800 0.019 0.000 2.143 151 G HA2 -0.244 3.717 3.960 0.001 0.000 0.248 151 G HA3 -0.244 3.717 3.960 0.001 0.000 0.248 151 G C -0.063 174.854 174.900 0.028 0.000 0.991 151 G CA 0.382 45.495 45.100 0.022 0.000 0.689 151 G HN 0.627 nan 8.290 nan 0.000 0.522 152 L N -0.235 121.008 121.223 0.032 0.000 2.453 152 L HA 0.541 4.881 4.340 0.001 0.000 0.272 152 L C 1.142 178.050 176.870 0.064 0.000 1.182 152 L CA 0.027 54.892 54.840 0.042 0.000 0.858 152 L CB 0.540 42.625 42.059 0.042 0.000 1.120 152 L HN 0.266 nan 8.230 nan 0.000 0.474 153 R N 1.848 122.395 120.500 0.079 0.000 2.867 153 R HA 0.361 4.702 4.340 0.001 0.000 0.268 153 R C -0.930 175.469 176.300 0.165 0.000 1.014 153 R CA -1.001 55.173 56.100 0.125 0.000 0.946 153 R CB 1.598 31.970 30.300 0.120 0.000 1.208 153 R HN 0.283 nan 8.270 nan 0.000 0.477 154 F N 1.479 121.468 119.950 0.066 0.000 2.580 154 F HA 0.099 4.626 4.527 0.001 0.000 0.398 154 F C 1.231 177.094 175.800 0.105 0.000 1.023 154 F CA 2.342 60.390 58.000 0.080 0.000 1.188 154 F CB 0.155 39.189 39.000 0.056 0.000 1.005 154 F HN 0.828 nan 8.300 nan 0.000 0.546 155 G N 3.445 111.992 108.800 -0.422 0.000 2.254 155 G HA2 -0.259 3.702 3.960 0.001 0.000 0.225 155 G HA3 -0.259 3.702 3.960 0.001 0.000 0.225 155 G C -0.055 174.921 174.900 0.128 0.000 1.003 155 G CA -0.105 44.876 45.100 -0.198 0.000 0.622 155 G HN 0.652 nan 8.290 nan 0.000 0.507 156 D N 1.368 121.811 120.400 0.071 0.000 2.525 156 D HA 0.324 4.965 4.640 0.001 0.000 0.235 156 D C 0.641 176.930 176.300 -0.019 0.000 1.137 156 D CA 0.574 54.597 54.000 0.039 0.000 0.868 156 D CB 0.721 41.528 40.800 0.012 0.000 1.180 156 D HN 0.558 nan 8.370 nan 0.000 0.465 157 Q N 1.368 121.059 119.800 -0.182 0.000 2.274 157 Q HA 0.340 4.681 4.340 0.001 0.000 0.256 157 Q C -1.145 174.633 176.000 -0.370 0.000 0.927 157 Q CA -0.756 54.705 55.803 -0.570 0.000 0.939 157 Q CB 0.991 29.342 28.738 -0.645 0.000 1.201 157 Q HN 0.195 nan 8.270 nan 0.000 0.426 158 V N 7.065 126.751 119.914 -0.380 0.000 2.353 158 V HA 0.065 4.186 4.120 0.001 0.000 0.264 158 V C 1.048 176.959 176.094 -0.305 0.000 1.049 158 V CA 0.000 62.147 62.300 -0.255 0.000 0.896 158 V CB 0.610 32.333 31.823 -0.167 0.000 1.025 158 V HN 0.912 nan 8.190 nan 0.000 0.475 159 L N 2.917 123.984 121.223 -0.259 0.000 2.162 159 L HA 0.126 4.466 4.340 0.001 0.000 0.205 159 L C 0.720 177.419 176.870 -0.284 0.000 1.086 159 L CA 1.002 55.684 54.840 -0.263 0.000 0.778 159 L CB 0.048 41.988 42.059 -0.198 0.000 0.928 159 L HN 0.611 nan 8.230 nan 0.000 0.446 160 Q N -0.917 118.740 119.800 -0.239 0.000 2.391 160 Q HA 0.603 4.944 4.340 0.001 0.000 0.279 160 Q C -1.359 174.547 176.000 -0.156 0.000 1.028 160 Q CA -0.107 55.559 55.803 -0.228 0.000 0.836 160 Q CB 3.275 31.923 28.738 -0.149 0.000 1.414 160 Q HN -0.003 nan 8.270 nan 0.000 0.397 161 I N 2.188 122.684 120.570 -0.124 0.000 2.499 161 I HA 0.356 4.527 4.170 0.001 0.000 0.288 161 I C -0.626 175.531 176.117 0.067 0.000 1.048 161 I CA -0.865 60.441 61.300 0.010 0.000 1.062 161 I CB 1.881 39.947 38.000 0.110 0.000 1.238 161 I HN 0.623 nan 8.210 nan 0.000 0.426 162 N N 4.865 123.601 118.700 0.059 0.000 2.707 162 N HA -0.209 4.532 4.740 0.001 0.000 0.253 162 N C 0.910 176.456 175.510 0.061 0.000 0.998 162 N CA 1.477 54.569 53.050 0.070 0.000 0.751 162 N CB -0.868 37.680 38.487 0.102 0.000 0.920 162 N HN 1.177 nan 8.380 nan 0.000 0.539 163 G N -1.239 107.577 108.800 0.026 0.000 2.148 163 G HA2 -0.321 3.640 3.960 0.001 0.000 0.254 163 G HA3 -0.321 3.640 3.960 0.001 0.000 0.254 163 G C -0.241 174.668 174.900 0.015 0.000 0.981 163 G CA 0.568 45.676 45.100 0.014 0.000 0.670 163 G HN 0.565 nan 8.290 nan 0.000 0.528 164 E N 0.724 120.939 120.200 0.024 0.000 2.158 164 E HA 0.266 4.616 4.350 0.001 0.000 0.271 164 E C -0.279 176.222 176.600 -0.165 0.000 0.911 164 E CA -0.939 55.480 56.400 0.033 0.000 0.767 164 E CB 0.730 30.578 29.700 0.248 0.000 1.120 164 E HN 0.246 nan 8.360 nan 0.000 0.405 165 N N 1.550 120.130 118.700 -0.200 0.000 2.454 165 N HA -0.041 4.699 4.740 0.001 0.000 0.260 165 N C 0.258 175.272 175.510 -0.827 0.000 1.218 165 N CA 0.188 53.018 53.050 -0.366 0.000 0.904 165 N CB 0.778 39.132 38.487 -0.223 0.000 1.065 165 N HN 0.515 nan 8.380 nan 0.000 0.462 166 C N 0.914 119.634 119.300 -0.967 0.000 2.626 166 C HA 0.179 4.640 4.460 0.001 0.000 0.266 166 C C 1.416 175.907 174.990 -0.832 0.000 1.317 166 C CA -0.643 57.509 59.018 -1.443 0.000 1.716 166 C CB -1.484 25.751 27.740 -0.841 0.000 1.819 166 C HN 0.725 nan 8.230 nan 0.000 0.578 167 A N 0.593 123.120 122.820 -0.489 0.000 2.566 167 A HA 0.407 4.727 4.320 0.001 0.000 0.245 167 A C 1.475 179.008 177.584 -0.086 0.000 1.056 167 A CA 1.154 53.059 52.037 -0.220 0.000 0.757 167 A CB -0.535 18.377 19.000 -0.148 0.000 0.979 167 A HN 1.482 nan 8.150 nan 0.000 0.508 168 G N 1.011 109.823 108.800 0.020 0.000 2.179 168 G HA2 -0.231 3.729 3.960 0.001 0.000 0.260 168 G HA3 -0.231 3.729 3.960 0.001 0.000 0.260 168 G C -0.020 175.029 174.900 0.248 0.000 0.977 168 G CA 0.334 45.505 45.100 0.118 0.000 0.641 168 G HN 0.754 nan 8.290 nan 0.000 0.533 169 W N 2.387 123.678 121.300 -0.017 0.000 2.218 169 W HA 0.625 5.286 4.660 0.002 0.000 0.326 169 W C 1.208 177.712 176.519 -0.026 0.000 1.276 169 W CA -0.617 56.714 57.345 -0.024 0.000 1.210 169 W CB 0.693 30.132 29.460 -0.035 0.000 1.143 169 W HN 0.509 nan 8.180 nan 0.000 0.563 170 S N 0.670 116.460 115.700 0.150 0.000 2.632 170 S HA 0.204 4.675 4.470 0.001 0.000 0.267 170 S C 1.111 175.720 174.600 0.014 0.000 1.276 170 S CA -0.267 57.970 58.200 0.061 0.000 0.998 170 S CB 1.322 64.529 63.200 0.012 0.000 0.953 170 S HN 0.378 nan 8.310 nan 0.000 0.547 171 S N 1.522 117.197 115.700 -0.043 0.000 2.368 171 S HA -0.185 4.286 4.470 0.001 0.000 0.226 171 S C 1.361 175.787 174.600 -0.290 0.000 1.044 171 S CA 1.906 59.980 58.200 -0.211 0.000 1.062 171 S CB -0.807 62.305 63.200 -0.147 0.000 0.931 171 S HN 0.837 nan 8.310 nan 0.000 0.440 172 D N 0.950 121.290 120.400 -0.101 0.000 2.117 172 D HA -0.102 4.538 4.640 0.001 0.000 0.197 172 D C 1.897 178.166 176.300 -0.052 0.000 0.987 172 D CA 1.179 55.165 54.000 -0.022 0.000 0.829 172 D CB -0.325 40.478 40.800 0.005 0.000 0.961 172 D HN 0.466 nan 8.370 nan 0.000 0.460 173 K N 0.967 121.300 120.400 -0.112 0.000 2.026 173 K HA -0.096 4.225 4.320 0.001 0.000 0.208 173 K C 2.057 178.511 176.600 -0.243 0.000 1.048 173 K CA 1.506 57.656 56.287 -0.228 0.000 0.929 173 K CB -0.158 32.120 32.500 -0.371 0.000 0.713 173 K HN 0.016 nan 8.250 nan 0.000 0.439 174 A N 0.723 123.487 122.820 -0.092 0.000 1.883 174 A HA -0.216 4.105 4.320 0.001 0.000 0.217 174 A C 1.876 179.531 177.584 0.119 0.000 1.186 174 A CA 1.916 54.026 52.037 0.122 0.000 0.624 174 A CB -1.130 18.003 19.000 0.222 0.000 0.822 174 A HN 0.606 nan 8.150 nan 0.000 0.444 175 H N -0.997 118.105 119.070 0.053 0.000 2.387 175 H HA -0.075 4.481 4.556 0.001 0.000 0.299 175 H C 2.205 177.535 175.328 0.005 0.000 1.090 175 H CA 1.354 57.424 56.048 0.036 0.000 1.332 175 H CB 0.050 29.831 29.762 0.032 0.000 1.386 175 H HN 0.426 nan 8.280 nan 0.000 0.516 176 K N 0.340 120.795 120.400 0.091 0.000 2.057 176 K HA -0.109 4.212 4.320 0.001 0.000 0.207 176 K C 2.154 178.750 176.600 -0.007 0.000 1.049 176 K CA 1.047 57.342 56.287 0.014 0.000 0.931 176 K CB 0.031 32.501 32.500 -0.049 0.000 0.714 176 K HN 0.060 nan 8.250 nan 0.000 0.440 177 V N 1.559 121.448 119.914 -0.042 0.000 2.427 177 V HA -0.204 3.916 4.120 0.001 0.000 0.248 177 V C 2.047 178.173 176.094 0.054 0.000 1.051 177 V CA 1.431 63.712 62.300 -0.032 0.000 1.048 177 V CB -0.259 31.504 31.823 -0.100 0.000 0.666 177 V HN 0.300 nan 8.190 nan 0.000 0.456 178 L N -0.357 120.921 121.223 0.091 0.000 2.362 178 L HA -0.126 4.214 4.340 0.001 0.000 0.219 178 L C 2.433 179.340 176.870 0.062 0.000 1.134 178 L CA 1.277 56.174 54.840 0.095 0.000 0.807 178 L CB -0.429 41.705 42.059 0.124 0.000 0.927 178 L HN 0.308 nan 8.230 nan 0.000 0.447 179 K N 0.289 120.719 120.400 0.050 0.000 2.067 179 K HA -0.082 4.239 4.320 0.001 0.000 0.203 179 K C 1.474 178.093 176.600 0.031 0.000 1.048 179 K CA 0.843 57.149 56.287 0.032 0.000 0.954 179 K CB 0.218 32.733 32.500 0.024 0.000 0.737 179 K HN 0.304 nan 8.250 nan 0.000 0.444 180 Q N 0.588 120.408 119.800 0.034 0.000 2.247 180 Q HA 0.230 4.571 4.340 0.001 0.000 0.205 180 Q C -0.418 175.625 176.000 0.071 0.000 0.896 180 Q CA -0.476 55.352 55.803 0.042 0.000 0.950 180 Q CB 1.026 29.778 28.738 0.023 0.000 1.054 180 Q HN 0.208 nan 8.270 nan 0.000 0.482 181 A N 0.846 123.710 122.820 0.073 0.000 2.462 181 A HA 0.133 4.453 4.320 0.001 0.000 0.243 181 A C -0.605 177.059 177.584 0.133 0.000 1.076 181 A CA -0.240 51.858 52.037 0.103 0.000 0.773 181 A CB 0.016 19.065 19.000 0.081 0.000 1.010 181 A HN 0.396 nan 8.150 nan 0.000 0.493 182 F N 2.975 122.935 119.950 0.017 0.000 2.434 182 F HA 0.495 5.022 4.527 0.001 0.000 0.358 182 F C 0.887 176.695 175.800 0.014 0.000 1.136 182 F CA 1.040 59.048 58.000 0.013 0.000 1.157 182 F CB -0.343 38.664 39.000 0.012 0.000 1.167 182 F HN 1.286 nan 8.300 nan 0.000 0.539 183 G N 5.197 113.716 108.800 -0.469 0.000 2.566 183 G HA2 -0.174 3.787 3.960 0.001 0.000 0.599 183 G HA3 -0.174 3.787 3.960 0.001 0.000 0.599 183 G C 0.132 174.925 174.900 -0.178 0.000 1.292 183 G CA -0.423 44.426 45.100 -0.419 0.000 0.922 183 G HN 0.481 nan 8.290 nan 0.000 0.514 184 E N -0.004 120.114 120.200 -0.137 0.000 2.479 184 E HA 0.054 4.405 4.350 0.001 0.000 0.193 184 E C 0.921 177.496 176.600 -0.043 0.000 1.049 184 E CA 0.377 56.732 56.400 -0.075 0.000 0.870 184 E CB 0.253 29.913 29.700 -0.067 0.000 0.944 184 E HN 0.387 nan 8.360 nan 0.000 0.492 185 K N 1.092 121.469 120.400 -0.038 0.000 2.274 185 K HA 0.399 4.720 4.320 0.001 0.000 0.262 185 K C -0.861 175.744 176.600 0.008 0.000 0.961 185 K CA -0.376 55.904 56.287 -0.012 0.000 0.833 185 K CB 0.925 33.420 32.500 -0.009 0.000 1.102 185 K HN -0.131 nan 8.250 nan 0.000 0.436 186 I N 3.026 123.606 120.570 0.016 0.000 2.389 186 I HA 0.175 4.345 4.170 0.001 0.000 0.288 186 I C -0.202 175.931 176.117 0.026 0.000 0.999 186 I CA -0.585 60.734 61.300 0.031 0.000 1.129 186 I CB 2.137 40.159 38.000 0.037 0.000 1.288 186 I HN 0.484 nan 8.210 nan 0.000 0.444 187 T N 7.761 122.333 114.554 0.030 0.000 2.806 187 T HA 0.608 4.959 4.350 0.001 0.000 0.290 187 T C -0.177 174.530 174.700 0.012 0.000 0.966 187 T CA -0.280 61.831 62.100 0.018 0.000 1.060 187 T CB 0.623 69.501 68.868 0.017 0.000 0.927 187 T HN 0.392 nan 8.240 nan 0.000 0.485 188 M N 2.227 121.826 119.600 -0.003 0.000 2.457 188 M HA 0.382 4.862 4.480 0.001 0.000 0.300 188 M C -0.485 175.792 176.300 -0.038 0.000 1.141 188 M CA -0.776 54.511 55.300 -0.021 0.000 0.901 188 M CB 2.602 35.193 32.600 -0.016 0.000 1.687 188 M HN 0.396 nan 8.290 nan 0.000 0.449 189 T N 3.793 118.309 114.554 -0.063 0.000 2.779 189 T HA 0.628 4.979 4.350 0.001 0.000 0.280 189 T C -0.518 174.125 174.700 -0.096 0.000 0.987 189 T CA -0.526 61.530 62.100 -0.073 0.000 0.966 189 T CB 0.851 69.671 68.868 -0.080 0.000 0.933 189 T HN 0.316 nan 8.240 nan 0.000 0.442 190 I N 2.735 123.256 120.570 -0.082 0.000 2.474 190 I HA 0.464 4.635 4.170 0.001 0.000 0.294 190 I C 0.273 176.334 176.117 -0.093 0.000 1.005 190 I CA -1.001 60.243 61.300 -0.093 0.000 1.113 190 I CB 1.935 39.899 38.000 -0.060 0.000 1.289 190 I HN 0.506 nan 8.210 nan 0.000 0.436 191 R N 3.900 124.329 120.500 -0.120 0.000 2.215 191 R HA 0.242 4.582 4.340 0.001 0.000 0.336 191 R C -0.878 175.377 176.300 -0.076 0.000 0.996 191 R CA -0.640 55.398 56.100 -0.103 0.000 0.847 191 R CB 0.514 30.733 30.300 -0.135 0.000 1.127 191 R HN 0.454 nan 8.270 nan 0.000 0.465 192 D N 5.027 125.399 120.400 -0.047 0.000 2.570 192 D HA -0.091 4.550 4.640 0.001 0.000 0.243 192 D C 0.015 176.308 176.300 -0.011 0.000 1.171 192 D CA 0.591 54.580 54.000 -0.020 0.000 0.879 192 D CB 0.451 41.245 40.800 -0.011 0.000 1.143 192 D HN 0.480 nan 8.370 nan 0.000 0.511 193 R N 2.967 123.480 120.500 0.020 0.000 2.902 193 R HA -0.162 4.179 4.340 0.001 0.000 0.154 193 R C -1.720 174.589 176.300 0.015 0.000 0.422 193 R CA -0.163 55.969 56.100 0.053 0.000 0.570 193 R CB -0.875 29.470 30.300 0.074 0.000 1.534 193 R HN 0.353 nan 8.270 nan 0.000 0.500 194 P HA -0.137 nan 4.420 nan 0.000 0.225 194 P C 0.441 177.611 177.300 -0.216 0.000 1.156 194 P CA 0.973 63.969 63.100 -0.174 0.000 0.787 194 P CB 0.080 31.610 31.700 -0.282 0.000 0.802 195 F N 0.637 120.599 119.950 0.021 0.000 2.797 195 F HA 0.127 4.655 4.527 0.002 0.000 0.302 195 F C 1.374 177.175 175.800 0.002 0.000 1.130 195 F CA -0.461 57.526 58.000 -0.021 0.000 1.387 195 F CB -0.655 38.280 39.000 -0.109 0.000 1.107 195 F HN -0.019 nan 8.300 nan 0.000 0.577 196 E N 1.965 122.255 120.200 0.149 0.000 2.373 196 E HA 0.267 4.618 4.350 0.001 0.000 0.267 196 E C -0.226 176.430 176.600 0.094 0.000 1.032 196 E CA -0.240 56.231 56.400 0.119 0.000 0.889 196 E CB 0.703 30.457 29.700 0.090 0.000 0.984 196 E HN 0.197 nan 8.360 nan 0.000 0.425 197 R N 2.479 123.034 120.500 0.091 0.000 2.673 197 R HA 0.318 4.659 4.340 0.001 0.000 0.281 197 R C -1.175 175.149 176.300 0.040 0.000 0.991 197 R CA -0.831 55.307 56.100 0.063 0.000 0.896 197 R CB 2.518 32.861 30.300 0.071 0.000 1.201 197 R HN 0.529 nan 8.270 nan 0.000 0.457 198 T N 3.573 118.141 114.554 0.024 0.000 2.794 198 T HA 0.538 4.888 4.350 0.001 0.000 0.280 198 T C -0.037 174.664 174.700 0.001 0.000 0.987 198 T CA -0.367 61.740 62.100 0.012 0.000 0.993 198 T CB 0.781 69.657 68.868 0.014 0.000 0.939 198 T HN 0.273 nan 8.240 nan 0.000 0.449 199 I N 2.591 123.155 120.570 -0.010 0.000 2.498 199 I HA 0.315 4.485 4.170 0.001 0.000 0.290 199 I C -0.067 176.050 176.117 0.001 0.000 1.032 199 I CA -0.730 60.564 61.300 -0.011 0.000 1.073 199 I CB 2.348 40.324 38.000 -0.039 0.000 1.251 199 I HN 0.483 nan 8.210 nan 0.000 0.426 200 T N 7.407 121.972 114.554 0.018 0.000 2.758 200 T HA 0.622 4.973 4.350 0.001 0.000 0.285 200 T C -0.174 174.558 174.700 0.054 0.000 0.981 200 T CA -0.360 61.748 62.100 0.013 0.000 0.965 200 T CB 0.884 69.763 68.868 0.018 0.000 0.927 200 T HN 0.378 nan 8.240 nan 0.000 0.448 201 M N 2.345 121.957 119.600 0.020 0.000 2.662 201 M HA 0.516 4.996 4.480 0.001 0.000 0.310 201 M C -0.925 175.359 176.300 -0.027 0.000 1.204 201 M CA -0.890 54.473 55.300 0.105 0.000 0.891 201 M CB 1.922 34.597 32.600 0.125 0.000 1.732 201 M HN 0.566 nan 8.290 nan 0.000 0.467 202 H N 0.098 119.194 119.070 0.043 0.000 2.495 202 H HA 0.431 4.988 4.556 0.001 0.000 0.348 202 H C -1.065 174.284 175.328 0.035 0.000 1.113 202 H CA -0.780 55.287 56.048 0.032 0.000 1.195 202 H CB 1.211 30.987 29.762 0.024 0.000 1.521 202 H HN 0.370 nan 8.280 nan 0.000 0.509 203 K N 2.219 122.683 120.400 0.107 0.000 2.270 203 K HA 0.076 4.397 4.320 0.001 0.000 0.276 203 K C -0.005 176.637 176.600 0.069 0.000 1.023 203 K CA -0.521 55.804 56.287 0.064 0.000 0.955 203 K CB 0.570 33.075 32.500 0.009 0.000 0.975 203 K HN 0.710 nan 8.250 nan 0.000 0.471 204 D N 0.227 120.663 120.400 0.060 0.000 2.425 204 D HA -0.043 4.598 4.640 0.001 0.000 0.274 204 D C 0.793 177.104 176.300 0.020 0.000 1.242 204 D CA -0.367 53.662 54.000 0.049 0.000 1.060 204 D CB 0.080 40.919 40.800 0.065 0.000 1.112 204 D HN 0.362 nan 8.370 nan 0.000 0.561 205 S N -2.276 113.435 115.700 0.019 0.000 2.489 205 S HA -0.103 4.368 4.470 0.001 0.000 0.228 205 S C 1.706 176.296 174.600 -0.016 0.000 0.995 205 S CA 0.862 59.063 58.200 0.002 0.000 0.934 205 S CB -1.146 62.059 63.200 0.009 0.000 0.771 205 S HN 0.721 nan 8.310 nan 0.000 0.522 206 T N -2.009 112.541 114.554 -0.006 0.000 3.148 206 T HA 0.428 4.778 4.350 0.001 0.000 0.253 206 T C 1.534 176.054 174.700 -0.299 0.000 1.134 206 T CA 0.638 62.710 62.100 -0.046 0.000 1.051 206 T CB -0.521 68.434 68.868 0.146 0.000 0.959 206 T HN 1.108 nan 8.240 nan 0.000 0.525 207 G N 0.786 109.445 108.800 -0.234 0.000 2.143 207 G HA2 -0.209 3.752 3.960 0.001 0.000 0.249 207 G HA3 -0.209 3.752 3.960 0.001 0.000 0.249 207 G C -0.242 174.440 174.900 -0.363 0.000 0.981 207 G CA 0.109 45.034 45.100 -0.290 0.000 0.665 207 G HN 0.782 nan 8.290 nan 0.000 0.528 208 H N -1.405 117.658 119.070 -0.011 0.000 2.457 208 H HA 0.541 5.098 4.556 0.001 0.000 0.335 208 H C 1.073 176.399 175.328 -0.003 0.000 1.115 208 H CA -0.483 55.549 56.048 -0.026 0.000 1.219 208 H CB 2.344 32.088 29.762 -0.031 0.000 1.471 208 H HN -0.017 nan 8.280 nan 0.000 0.491 209 V N 2.215 122.198 119.914 0.115 0.000 2.878 209 V HA 0.112 4.233 4.120 0.001 0.000 0.250 209 V C 1.351 177.536 176.094 0.152 0.000 1.075 209 V CA 1.548 63.919 62.300 0.118 0.000 1.096 209 V CB -0.019 31.873 31.823 0.116 0.000 0.724 209 V HN 1.192 nan 8.190 nan 0.000 0.467 210 G N 0.764 109.627 108.800 0.104 0.000 2.327 210 G HA2 -0.146 3.815 3.960 0.001 0.000 0.159 210 G HA3 -0.146 3.815 3.960 0.001 0.000 0.159 210 G C -0.315 174.706 174.900 0.203 0.000 1.056 210 G CA -0.111 45.056 45.100 0.112 0.000 0.751 210 G HN 0.726 nan 8.290 nan 0.000 0.488 211 F N -0.970 119.018 119.950 0.063 0.000 2.613 211 F HA 0.865 5.393 4.527 0.001 0.000 0.310 211 F C -0.683 175.178 175.800 0.101 0.000 1.085 211 F CA -2.376 55.666 58.000 0.070 0.000 0.945 211 F CB 1.080 40.123 39.000 0.073 0.000 1.298 211 F HN -0.028 nan 8.300 nan 0.000 0.455 212 I N 3.809 124.557 120.570 0.296 0.000 2.353 212 I HA 0.465 4.636 4.170 0.001 0.000 0.293 212 I C -0.451 175.899 176.117 0.390 0.000 0.992 212 I CA -0.906 60.505 61.300 0.185 0.000 1.268 212 I CB 0.737 38.781 38.000 0.073 0.000 1.387 212 I HN 0.805 nan 8.210 nan 0.000 0.478 213 F N 4.827 124.873 119.950 0.161 0.000 2.603 213 F HA 0.823 5.350 4.527 0.001 0.000 0.317 213 F C -0.874 174.974 175.800 0.080 0.000 1.066 213 F CA -0.917 57.185 58.000 0.169 0.000 0.941 213 F CB 2.151 41.318 39.000 0.279 0.000 1.291 213 F HN 0.400 nan 8.300 nan 0.000 0.472 214 K N 2.498 122.968 120.400 0.118 0.000 2.571 214 K HA 0.224 4.545 4.320 0.001 0.000 0.252 214 K C -1.093 175.580 176.600 0.122 0.000 0.956 214 K CA -0.564 55.714 56.287 -0.015 0.000 0.822 214 K CB 1.141 33.619 32.500 -0.036 0.000 1.286 214 K HN 0.943 nan 8.250 nan 0.000 0.439 215 N N 2.269 121.035 118.700 0.110 0.000 2.727 215 N HA -0.220 4.521 4.740 0.001 0.000 0.249 215 N C 0.540 176.138 175.510 0.148 0.000 1.048 215 N CA 1.643 54.759 53.050 0.111 0.000 0.714 215 N CB -1.323 37.198 38.487 0.056 0.000 0.959 215 N HN 1.113 nan 8.380 nan 0.000 0.544 216 G N -0.958 108.016 108.800 0.290 0.000 2.184 216 G HA2 -0.366 3.595 3.960 0.001 0.000 0.264 216 G HA3 -0.366 3.595 3.960 0.001 0.000 0.264 216 G C -0.034 174.931 174.900 0.110 0.000 0.975 216 G CA 0.926 46.118 45.100 0.153 0.000 0.642 216 G HN 0.663 nan 8.290 nan 0.000 0.536 217 K N 0.300 120.820 120.400 0.199 0.000 2.323 217 K HA 0.650 4.971 4.320 0.001 0.000 0.259 217 K C 0.426 177.160 176.600 0.223 0.000 0.947 217 K CA -1.156 55.217 56.287 0.144 0.000 0.819 217 K CB 0.831 33.389 32.500 0.097 0.000 1.109 217 K HN 0.146 nan 8.250 nan 0.000 0.429 218 I N 3.927 124.589 120.570 0.154 0.000 2.598 218 I HA -0.058 4.113 4.170 0.001 0.000 0.284 218 I C 1.366 177.564 176.117 0.136 0.000 1.140 218 I CA 0.436 61.832 61.300 0.161 0.000 1.420 218 I CB 1.003 38.949 38.000 -0.090 0.000 1.387 218 I HN 0.811 nan 8.210 nan 0.000 0.553 219 T N -0.217 114.436 114.554 0.165 0.000 2.955 219 T HA 0.195 4.546 4.350 0.001 0.000 0.251 219 T C 0.581 175.335 174.700 0.089 0.000 1.002 219 T CA -0.224 61.939 62.100 0.104 0.000 0.970 219 T CB 0.486 69.406 68.868 0.087 0.000 1.091 219 T HN 0.437 nan 8.240 nan 0.000 0.495 220 S N 0.378 116.152 115.700 0.122 0.000 2.546 220 S HA 0.716 5.187 4.470 0.001 0.000 0.274 220 S C -1.847 172.834 174.600 0.135 0.000 1.121 220 S CA -0.808 57.450 58.200 0.097 0.000 0.887 220 S CB 1.139 64.381 63.200 0.070 0.000 1.094 220 S HN 0.272 nan 8.310 nan 0.000 0.474 221 I N 3.458 124.084 120.570 0.092 0.000 2.389 221 I HA 0.389 4.560 4.170 0.001 0.000 0.288 221 I C -0.270 175.893 176.117 0.077 0.000 0.999 221 I CA -0.752 60.611 61.300 0.105 0.000 1.129 221 I CB 1.342 39.377 38.000 0.057 0.000 1.288 221 I HN 0.300 nan 8.210 nan 0.000 0.444 222 V N 6.319 126.284 119.914 0.085 0.000 2.488 222 V HA 0.137 4.258 4.120 0.001 0.000 0.277 222 V C 0.825 176.943 176.094 0.040 0.000 1.046 222 V CA -0.815 61.512 62.300 0.045 0.000 0.986 222 V CB 0.909 32.745 31.823 0.021 0.000 0.989 222 V HN 0.755 nan 8.190 nan 0.000 0.475 223 K N 4.623 125.038 120.400 0.025 0.000 2.524 223 K HA -0.082 4.239 4.320 0.001 0.000 0.279 223 K C 0.263 176.877 176.600 0.024 0.000 0.993 223 K CA 0.497 56.797 56.287 0.022 0.000 1.030 223 K CB 0.028 32.536 32.500 0.014 0.000 0.891 223 K HN 0.847 nan 8.250 nan 0.000 0.488 224 D N 0.971 121.385 120.400 0.025 0.000 3.041 224 D HA -0.160 4.481 4.640 0.001 0.000 0.220 224 D C -0.487 175.834 176.300 0.035 0.000 1.157 224 D CA 1.541 55.556 54.000 0.025 0.000 0.876 224 D CB -1.445 39.367 40.800 0.020 0.000 1.107 224 D HN 0.653 nan 8.370 nan 0.000 0.422 225 S N -2.047 113.681 115.700 0.047 0.000 2.739 225 S HA 0.563 5.034 4.470 0.001 0.000 0.306 225 S C 1.175 175.818 174.600 0.072 0.000 1.115 225 S CA 0.090 58.329 58.200 0.065 0.000 0.985 225 S CB 2.386 65.635 63.200 0.081 0.000 1.133 225 S HN -0.056 nan 8.310 nan 0.000 0.541 226 S N 0.079 115.835 115.700 0.092 0.000 2.423 226 S HA -0.039 4.432 4.470 0.001 0.000 0.231 226 S C 1.918 176.582 174.600 0.106 0.000 1.014 226 S CA 1.184 59.446 58.200 0.103 0.000 0.965 226 S CB -1.173 62.112 63.200 0.143 0.000 0.785 226 S HN 0.892 nan 8.310 nan 0.000 0.495 227 A N 1.464 124.360 122.820 0.127 0.000 1.858 227 A HA 0.195 4.516 4.320 0.001 0.000 0.216 227 A C 2.486 180.109 177.584 0.064 0.000 1.190 227 A CA 1.778 53.889 52.037 0.123 0.000 0.617 227 A CB -1.487 17.647 19.000 0.223 0.000 0.827 227 A HN 0.721 nan 8.150 nan 0.000 0.443 228 A N -0.532 122.325 122.820 0.062 0.000 1.940 228 A HA -0.203 4.117 4.320 0.001 0.000 0.219 228 A C 2.236 179.835 177.584 0.025 0.000 1.176 228 A CA 1.961 54.020 52.037 0.036 0.000 0.631 228 A CB -0.472 18.550 19.000 0.036 0.000 0.814 228 A HN 0.530 nan 8.150 nan 0.000 0.446 229 R N -0.305 120.216 120.500 0.034 0.000 2.096 229 R HA -0.043 4.298 4.340 0.001 0.000 0.235 229 R C 1.222 177.535 176.300 0.021 0.000 1.127 229 R CA 1.596 57.711 56.100 0.025 0.000 0.968 229 R CB -0.119 30.199 30.300 0.029 0.000 0.861 229 R HN 0.560 nan 8.270 nan 0.000 0.440 230 N N -0.871 117.846 118.700 0.029 0.000 2.280 230 N HA 0.058 4.799 4.740 0.001 0.000 0.192 230 N C 0.077 175.584 175.510 -0.004 0.000 1.109 230 N CA 0.871 53.934 53.050 0.021 0.000 0.855 230 N CB 1.451 39.963 38.487 0.041 0.000 0.974 230 N HN 0.387 nan 8.380 nan 0.000 0.482 231 G N 1.838 110.631 108.800 -0.012 0.000 2.225 231 G HA2 -0.259 3.702 3.960 0.001 0.000 0.264 231 G HA3 -0.259 3.702 3.960 0.001 0.000 0.264 231 G C -0.091 174.764 174.900 -0.075 0.000 1.060 231 G CA -0.217 44.862 45.100 -0.035 0.000 0.833 231 G HN 0.281 nan 8.290 nan 0.000 0.498 232 L N -0.066 121.108 121.223 -0.082 0.000 2.525 232 L HA 0.526 4.867 4.340 0.001 0.000 0.278 232 L C 0.670 177.425 176.870 -0.191 0.000 1.218 232 L CA 0.348 55.091 54.840 -0.161 0.000 0.878 232 L CB 0.443 42.397 42.059 -0.175 0.000 1.127 232 L HN 0.258 nan 8.230 nan 0.000 0.492 233 L N 3.958 124.990 121.223 -0.318 0.000 2.331 233 L HA 0.527 4.868 4.340 0.001 0.000 0.275 233 L C 0.713 177.431 176.870 -0.253 0.000 1.022 233 L CA -0.793 53.850 54.840 -0.329 0.000 0.812 233 L CB 1.708 43.429 42.059 -0.564 0.000 1.257 233 L HN 0.782 nan 8.230 nan 0.000 0.435 234 T N -2.070 112.434 114.554 -0.082 0.000 2.771 234 T HA 0.206 4.557 4.350 0.001 0.000 0.290 234 T C 0.390 175.186 174.700 0.161 0.000 1.005 234 T CA -0.486 61.626 62.100 0.021 0.000 0.944 234 T CB 0.594 69.482 68.868 0.033 0.000 1.147 234 T HN 0.598 nan 8.240 nan 0.000 0.534 235 E N -0.433 119.842 120.200 0.125 0.000 2.403 235 E HA -0.182 4.169 4.350 0.001 0.000 0.241 235 E C -0.949 175.725 176.600 0.123 0.000 1.201 235 E CA 0.942 57.405 56.400 0.105 0.000 0.721 235 E CB -2.056 27.683 29.700 0.065 0.000 1.245 235 E HN 0.744 nan 8.360 nan 0.000 0.392 236 H N -0.534 118.514 119.070 -0.037 0.000 2.600 236 H HA 0.449 5.006 4.556 0.002 0.000 0.357 236 H C 0.054 175.363 175.328 -0.031 0.000 1.106 236 H CA -0.953 55.069 56.048 -0.043 0.000 1.193 236 H CB 1.009 30.729 29.762 -0.070 0.000 1.594 236 H HN -0.040 nan 8.280 nan 0.000 0.526 237 N N 2.095 120.830 118.700 0.059 0.000 2.529 237 N HA 0.201 4.942 4.740 0.001 0.000 0.278 237 N C -0.241 175.281 175.510 0.020 0.000 1.146 237 N CA -0.245 52.826 53.050 0.034 0.000 0.980 237 N CB 1.152 39.672 38.487 0.055 0.000 1.124 237 N HN 0.462 nan 8.380 nan 0.000 0.458 238 I N 1.347 121.887 120.570 -0.049 0.000 2.371 238 I HA 0.099 4.270 4.170 0.001 0.000 0.290 238 I C 0.877 176.954 176.117 -0.067 0.000 1.028 238 I CA -0.415 60.838 61.300 -0.077 0.000 1.345 238 I CB 0.618 38.523 38.000 -0.158 0.000 1.407 238 I HN 0.523 nan 8.210 nan 0.000 0.501 239 C N 3.818 123.112 119.300 -0.010 0.000 2.469 239 C HA 0.242 4.703 4.460 0.001 0.000 0.309 239 C C 0.802 175.796 174.990 0.005 0.000 1.385 239 C CA 0.031 59.061 59.018 0.020 0.000 1.890 239 C CB -0.496 27.315 27.740 0.118 0.000 2.245 239 C HN 0.728 nan 8.230 nan 0.000 0.530 240 E N -0.572 119.631 120.200 0.005 0.000 2.356 240 E HA 0.619 4.970 4.350 0.001 0.000 0.275 240 E C -1.489 175.106 176.600 -0.008 0.000 0.904 240 E CA -0.132 56.269 56.400 0.002 0.000 0.757 240 E CB 1.799 31.510 29.700 0.019 0.000 1.232 240 E HN 0.221 nan 8.360 nan 0.000 0.442 241 I N 3.030 123.593 120.570 -0.010 0.000 2.411 241 I HA 0.309 4.479 4.170 0.001 0.000 0.284 241 I C -0.694 175.420 176.117 -0.005 0.000 1.012 241 I CA -0.791 60.504 61.300 -0.008 0.000 1.119 241 I CB 1.309 39.302 38.000 -0.013 0.000 1.261 241 I HN 0.489 nan 8.210 nan 0.000 0.448 242 N N 5.104 123.801 118.700 -0.005 0.000 2.714 242 N HA -0.189 4.552 4.740 0.001 0.000 0.253 242 N C 0.910 176.418 175.510 -0.002 0.000 1.024 242 N CA 1.387 54.433 53.050 -0.007 0.000 0.726 242 N CB -1.012 37.468 38.487 -0.011 0.000 0.908 242 N HN 1.145 nan 8.380 nan 0.000 0.542 243 G N -1.077 107.725 108.800 0.002 0.000 2.175 243 G HA2 -0.378 3.583 3.960 0.001 0.000 0.265 243 G HA3 -0.378 3.583 3.960 0.001 0.000 0.265 243 G C -0.101 174.804 174.900 0.008 0.000 0.979 243 G CA 0.710 45.814 45.100 0.007 0.000 0.663 243 G HN 0.716 nan 8.290 nan 0.000 0.533 244 Q N 0.139 119.941 119.800 0.004 0.000 2.348 244 Q HA 0.433 4.774 4.340 0.001 0.000 0.265 244 Q C 0.140 176.141 176.000 0.002 0.000 0.998 244 Q CA -0.966 54.839 55.803 0.004 0.000 0.831 244 Q CB 0.571 29.309 28.738 -0.000 0.000 1.251 244 Q HN 0.235 nan 8.270 nan 0.000 0.456 245 N N 2.492 121.196 118.700 0.008 0.000 2.357 245 N HA -0.068 4.672 4.740 0.001 0.000 0.257 245 N C 0.057 175.561 175.510 -0.010 0.000 1.250 245 N CA 0.472 53.526 53.050 0.006 0.000 0.862 245 N CB 1.042 39.538 38.487 0.016 0.000 1.066 245 N HN 0.481 nan 8.380 nan 0.000 0.468 246 V N 1.764 121.661 119.914 -0.028 0.000 3.330 246 V HA 0.377 4.498 4.120 0.001 0.000 0.309 246 V C 0.506 176.558 176.094 -0.070 0.000 1.481 246 V CA -0.530 61.744 62.300 -0.043 0.000 1.068 246 V CB -0.143 31.646 31.823 -0.056 0.000 0.935 246 V HN 0.402 nan 8.190 nan 0.000 0.453 247 I N 3.172 123.686 120.570 -0.092 0.000 2.587 247 I HA 0.471 4.642 4.170 0.001 0.000 0.284 247 I C 1.597 177.646 176.117 -0.114 0.000 1.134 247 I CA 1.866 63.062 61.300 -0.173 0.000 1.410 247 I CB -0.006 37.843 38.000 -0.251 0.000 1.392 247 I HN 0.584 nan 8.210 nan 0.000 0.545 248 G N 5.896 114.630 108.800 -0.110 0.000 2.234 248 G HA2 -0.223 3.737 3.960 0.001 0.000 0.235 248 G HA3 -0.223 3.737 3.960 0.001 0.000 0.235 248 G C 0.408 175.295 174.900 -0.023 0.000 0.997 248 G CA -0.432 44.633 45.100 -0.059 0.000 0.623 248 G HN 0.470 nan 8.290 nan 0.000 0.514 249 L N 0.684 121.896 121.223 -0.018 0.000 2.483 249 L HA 0.316 4.656 4.340 0.001 0.000 0.276 249 L C 1.093 177.981 176.870 0.030 0.000 1.213 249 L CA -0.168 54.676 54.840 0.007 0.000 0.843 249 L CB 0.264 42.328 42.059 0.008 0.000 1.107 249 L HN 0.054 nan 8.230 nan 0.000 0.487 250 K N 1.253 121.677 120.400 0.040 0.000 2.319 250 K HA -0.014 4.307 4.320 0.001 0.000 0.265 250 K C 0.765 177.432 176.600 0.113 0.000 1.000 250 K CA -0.118 56.205 56.287 0.059 0.000 0.943 250 K CB 0.326 32.850 32.500 0.040 0.000 0.950 250 K HN 0.392 nan 8.250 nan 0.000 0.485 251 D N 0.073 120.564 120.400 0.152 0.000 2.133 251 D HA -0.193 4.448 4.640 0.001 0.000 0.195 251 D C 1.669 178.117 176.300 0.245 0.000 0.997 251 D CA 1.859 56.038 54.000 0.297 0.000 0.840 251 D CB -0.261 40.587 40.800 0.081 0.000 0.947 251 D HN 0.592 nan 8.370 nan 0.000 0.452 252 S N 0.194 115.956 115.700 0.104 0.000 2.399 252 S HA -0.205 4.266 4.470 0.001 0.000 0.231 252 S C 1.857 176.510 174.600 0.089 0.000 1.022 252 S CA 0.961 59.205 58.200 0.074 0.000 0.983 252 S CB -0.350 62.868 63.200 0.029 0.000 0.803 252 S HN 0.307 nan 8.310 nan 0.000 0.480 253 Q N 0.415 120.265 119.800 0.083 0.000 2.172 253 Q HA 0.128 4.469 4.340 0.001 0.000 0.200 253 Q C 2.175 178.217 176.000 0.069 0.000 0.964 253 Q CA 1.406 57.246 55.803 0.062 0.000 0.855 253 Q CB -0.367 28.397 28.738 0.043 0.000 0.918 253 Q HN 0.609 nan 8.270 nan 0.000 0.444 254 I N 0.672 121.307 120.570 0.108 0.000 2.252 254 I HA -0.242 3.929 4.170 0.001 0.000 0.245 254 I C 2.367 178.540 176.117 0.093 0.000 1.102 254 I CA 0.973 62.308 61.300 0.059 0.000 1.385 254 I CB -0.295 37.689 38.000 -0.026 0.000 1.064 254 I HN 0.137 nan 8.210 nan 0.000 0.414 255 A N 0.304 123.266 122.820 0.238 0.000 1.972 255 A HA -0.220 4.100 4.320 0.001 0.000 0.219 255 A C 1.838 179.472 177.584 0.085 0.000 1.169 255 A CA 2.006 54.160 52.037 0.196 0.000 0.635 255 A CB -0.507 18.615 19.000 0.203 0.000 0.810 255 A HN 0.371 nan 8.150 nan 0.000 0.446 256 D N -0.271 120.167 120.400 0.065 0.000 2.234 256 D HA 0.002 4.643 4.640 0.001 0.000 0.205 256 D C 1.757 178.069 176.300 0.019 0.000 0.962 256 D CA 0.705 54.724 54.000 0.033 0.000 0.855 256 D CB -0.249 40.568 40.800 0.027 0.000 0.951 256 D HN 0.528 nan 8.370 nan 0.000 0.500 257 I N 0.502 121.083 120.570 0.019 0.000 2.252 257 I HA -0.194 3.977 4.170 0.001 0.000 0.245 257 I C 2.312 178.429 176.117 -0.000 0.000 1.102 257 I CA 0.614 61.917 61.300 0.005 0.000 1.385 257 I CB -0.094 37.906 38.000 -0.000 0.000 1.064 257 I HN -0.081 nan 8.210 nan 0.000 0.414 258 L N 0.385 121.609 121.223 0.002 0.000 2.127 258 L HA -0.231 4.109 4.340 0.001 0.000 0.211 258 L C 2.781 179.645 176.870 -0.010 0.000 1.089 258 L CA 1.698 56.536 54.840 -0.003 0.000 0.757 258 L CB -0.555 41.502 42.059 -0.005 0.000 0.899 258 L HN 0.395 nan 8.230 nan 0.000 0.434 259 S N -1.306 114.391 115.700 -0.006 0.000 2.383 259 S HA -0.152 4.319 4.470 0.001 0.000 0.227 259 S C 1.778 176.366 174.600 -0.020 0.000 1.026 259 S CA 1.342 59.530 58.200 -0.019 0.000 0.981 259 S CB -0.551 62.642 63.200 -0.012 0.000 0.818 259 S HN 0.533 nan 8.310 nan 0.000 0.472 260 T N -0.771 113.776 114.554 -0.012 0.000 3.186 260 T HA 0.433 4.784 4.350 0.001 0.000 0.257 260 T C 0.614 175.307 174.700 -0.012 0.000 1.029 260 T CA -0.298 61.795 62.100 -0.012 0.000 0.916 260 T CB 0.008 68.872 68.868 -0.007 0.000 1.041 260 T HN 0.251 nan 8.240 nan 0.000 0.562 261 S N 0.651 116.342 115.700 -0.015 0.000 2.596 261 S HA 0.656 5.126 4.470 0.001 0.000 0.262 261 S C 1.256 175.843 174.600 -0.022 0.000 1.218 261 S CA -0.446 57.743 58.200 -0.017 0.000 0.998 261 S CB 0.031 63.220 63.200 -0.018 0.000 1.060 261 S HN 0.661 nan 8.310 nan 0.000 0.552 262 G N 0.275 109.058 108.800 -0.028 0.000 2.531 262 G HA2 0.314 4.275 3.960 0.001 0.000 0.253 262 G HA3 0.314 4.275 3.960 0.001 0.000 0.253 262 G C 1.117 175.998 174.900 -0.032 0.000 1.439 262 G CA 0.260 45.344 45.100 -0.028 0.000 1.056 262 G HN 0.702 nan 8.290 nan 0.000 0.555 263 T N -2.668 111.870 114.554 -0.026 0.000 2.995 263 T HA 0.021 4.372 4.350 0.001 0.000 0.269 263 T C 0.707 175.364 174.700 -0.072 0.000 1.091 263 T CA 0.644 62.733 62.100 -0.018 0.000 1.128 263 T CB -0.105 68.775 68.868 0.021 0.000 0.891 263 T HN 0.183 nan 8.240 nan 0.000 0.492 264 V N 2.288 122.126 119.914 -0.128 0.000 2.328 264 V HA 0.514 4.634 4.120 0.001 0.000 0.278 264 V C -0.416 175.573 176.094 -0.175 0.000 1.021 264 V CA -0.972 61.157 62.300 -0.285 0.000 0.838 264 V CB 1.416 33.057 31.823 -0.303 0.000 0.999 264 V HN 0.193 nan 8.190 nan 0.000 0.447 265 V N 4.107 123.927 119.914 -0.156 0.000 2.334 265 V HA 0.345 4.466 4.120 0.001 0.000 0.281 265 V C 0.381 176.447 176.094 -0.047 0.000 1.016 265 V CA -0.187 62.075 62.300 -0.063 0.000 0.832 265 V CB 1.890 33.709 31.823 -0.007 0.000 0.999 265 V HN 0.897 nan 8.190 nan 0.000 0.439 266 T N 7.260 121.792 114.554 -0.037 0.000 2.738 266 T HA 0.549 4.900 4.350 0.001 0.000 0.298 266 T C -0.032 174.665 174.700 -0.005 0.000 0.962 266 T CA 0.006 62.094 62.100 -0.020 0.000 0.972 266 T CB 0.200 69.056 68.868 -0.020 0.000 0.928 266 T HN 0.631 nan 8.240 nan 0.000 0.474 267 I N 0.738 121.307 120.570 -0.002 0.000 2.525 267 I HA 0.715 4.885 4.170 0.001 0.000 0.301 267 I C -0.283 175.828 176.117 -0.010 0.000 0.992 267 I CA -0.659 60.637 61.300 -0.007 0.000 1.162 267 I CB 1.914 39.907 38.000 -0.012 0.000 1.332 267 I HN 0.270 nan 8.210 nan 0.000 0.458 268 T N 6.999 121.553 114.554 -0.000 0.000 2.794 268 T HA 0.694 5.045 4.350 0.001 0.000 0.280 268 T C -0.143 174.574 174.700 0.028 0.000 0.987 268 T CA -0.369 61.744 62.100 0.022 0.000 0.993 268 T CB 1.174 70.064 68.868 0.038 0.000 0.939 268 T HN 0.639 nan 8.240 nan 0.000 0.449 269 I N 0.379 120.981 120.570 0.054 0.000 3.074 269 I HA 0.878 5.049 4.170 0.001 0.000 0.310 269 I C -1.085 175.127 176.117 0.159 0.000 1.153 269 I CA -1.690 59.664 61.300 0.089 0.000 0.993 269 I CB 2.422 40.452 38.000 0.051 0.000 1.237 269 I HN 0.710 nan 8.210 nan 0.000 0.443 270 M N 0.978 120.678 119.600 0.166 0.000 2.534 270 M HA 0.616 5.097 4.480 0.001 0.000 0.280 270 M C -3.049 173.097 176.300 -0.257 0.000 1.217 270 M CA -1.687 53.657 55.300 0.072 0.000 0.893 270 M CB 1.814 34.466 32.600 0.088 0.000 1.730 270 M HN 0.192 nan 8.290 nan 0.000 0.483 271 P HA 0.147 nan 4.420 nan 0.000 0.265 271 P C -0.452 176.552 177.300 -0.494 0.000 1.187 271 P CA 0.234 62.773 63.100 -0.935 0.000 0.766 271 P CB 0.370 31.654 31.700 -0.694 0.000 0.820 272 A N 0.000 122.604 122.820 -0.359 0.000 2.254 272 A HA 0.000 4.321 4.320 0.001 0.000 0.244 272 A CA 0.000 51.929 52.037 -0.180 0.000 0.836 272 A CB 0.000 18.946 19.000 -0.090 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486