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 1v82_1_A DATA FIRST_RESID 83 DATA SEQUENCE LPTIHVVTPT YSRPVQKAEL TRMANTLLHV PNLHWLVVED APRRTPLTAR DATA SEQUENCE LLRDTGLNYT HLHVETPRNY KLRGXXXXXR IPRGTMQRNL ALRWLRETFP DATA SEQUENCE RNSSQPGVVY FADDDNTYSL ELFEEMRSTR RVSVWPVAFV GGLRYEAPRV DATA SEQUENCE NGAGKVVRWK TVFDPHRPFA IDMAGFAVNL RLILQRSQAY FKLRGVKGGY DATA SEQUENCE QESSLLRELV TLNDLEPKAA NCTKILVWHT RTEKPVLVNE GKKGFTDPSV DATA SEQUENCE EI 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 83 L HA 0.000 nan 4.340 nan 0.000 0.249 83 L C 0.000 176.870 176.870 -0.000 0.000 1.165 83 L CA 0.000 54.840 54.840 0.001 0.000 0.813 83 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 84 P HA 0.192 nan 4.420 nan 0.000 0.265 84 P C -0.530 176.758 177.300 -0.020 0.000 1.187 84 P CA 0.223 63.324 63.100 0.001 0.000 0.766 84 P CB 0.443 32.149 31.700 0.009 0.000 0.820 85 T N 3.547 118.076 114.554 -0.041 0.000 2.869 85 T HA 0.332 4.686 4.350 0.007 0.000 0.295 85 T C 0.506 175.091 174.700 -0.191 0.000 0.987 85 T CA -0.053 61.970 62.100 -0.127 0.000 1.109 85 T CB 0.011 68.768 68.868 -0.185 0.000 0.932 85 T HN 0.191 nan 8.240 nan 0.000 0.518 86 I N 4.103 124.571 120.570 -0.169 0.000 2.312 86 I HA 0.203 4.377 4.170 0.007 0.000 0.290 86 I C 0.291 176.332 176.117 -0.125 0.000 1.008 86 I CA -0.729 60.522 61.300 -0.082 0.000 1.226 86 I CB 0.651 38.663 38.000 0.020 0.000 1.371 86 I HN 0.524 nan 8.210 nan 0.000 0.468 87 H N 6.446 125.599 119.070 0.139 0.000 2.820 87 H HA 0.241 4.801 4.556 0.007 0.000 0.278 87 H C -0.479 174.902 175.328 0.087 0.000 1.142 87 H CA -0.395 55.749 56.048 0.159 0.000 1.346 87 H CB 1.149 31.030 29.762 0.200 0.000 1.438 87 H HN 0.227 nan 8.280 nan 0.000 0.473 88 V N 5.338 125.353 119.914 0.168 0.000 2.368 88 V HA 0.032 4.156 4.120 0.007 0.000 0.266 88 V C 0.553 176.756 176.094 0.182 0.000 1.045 88 V CA -0.558 61.845 62.300 0.173 0.000 0.899 88 V CB 1.158 33.060 31.823 0.130 0.000 1.006 88 V HN 0.407 nan 8.190 nan 0.000 0.470 89 V N 4.898 124.841 119.914 0.049 0.000 2.385 89 V HA 0.330 4.454 4.120 0.007 0.000 0.269 89 V C 0.490 176.672 176.094 0.146 0.000 1.043 89 V CA -0.028 62.320 62.300 0.079 0.000 0.906 89 V CB 1.341 33.204 31.823 0.066 0.000 0.995 89 V HN 0.926 nan 8.190 nan 0.000 0.467 90 T N 8.254 122.885 114.554 0.129 0.000 2.912 90 T HA 0.367 4.721 4.350 0.007 0.000 0.326 90 T C -2.593 172.140 174.700 0.055 0.000 1.080 90 T CA -1.024 61.161 62.100 0.142 0.000 1.000 90 T CB 1.628 70.670 68.868 0.291 0.000 1.008 90 T HN 0.463 nan 8.240 nan 0.000 0.473 91 P HA 0.427 nan 4.420 nan 0.000 0.278 91 P C -0.374 176.979 177.300 0.090 0.000 1.238 91 P CA -0.168 62.978 63.100 0.077 0.000 0.794 91 P CB 1.359 33.107 31.700 0.079 0.000 0.955 92 T N 1.382 115.992 114.554 0.093 0.000 2.792 92 T HA 0.669 5.023 4.350 0.007 0.000 0.303 92 T C -1.889 172.936 174.700 0.209 0.000 1.310 92 T CA -0.532 61.639 62.100 0.119 0.000 1.007 92 T CB 0.913 69.772 68.868 -0.015 0.000 1.335 92 T HN 0.478 nan 8.240 nan 0.000 0.504 93 Y N -0.957 119.339 120.300 -0.007 0.000 2.609 93 Y HA 0.737 5.291 4.550 0.006 0.000 0.336 93 Y C -0.690 175.205 175.900 -0.007 0.000 1.129 93 Y CA -1.135 56.963 58.100 -0.003 0.000 1.040 93 Y CB 0.838 39.301 38.460 0.005 0.000 1.310 93 Y HN 0.447 nan 8.280 nan 0.000 0.460 94 S N 5.054 120.730 115.700 -0.041 0.000 2.488 94 S HA 0.526 5.000 4.470 0.007 0.000 0.278 94 S C -0.422 174.064 174.600 -0.191 0.000 1.259 94 S CA -0.570 57.556 58.200 -0.123 0.000 1.061 94 S CB -0.111 63.076 63.200 -0.021 0.000 0.910 94 S HN 0.763 nan 8.310 nan 0.000 0.491 95 R N 3.006 123.349 120.500 -0.263 0.000 2.709 95 R HA 0.298 4.642 4.340 0.007 0.000 0.270 95 R C -3.300 172.914 176.300 -0.143 0.000 1.038 95 R CA -1.543 54.443 56.100 -0.191 0.000 0.872 95 R CB -0.513 29.620 30.300 -0.279 0.000 1.259 95 R HN 0.245 nan 8.270 nan 0.000 0.473 96 P HA -0.233 nan 4.420 nan 0.000 0.219 96 P C 1.346 178.606 177.300 -0.066 0.000 1.161 96 P CA 2.506 65.573 63.100 -0.056 0.000 0.909 96 P CB 0.087 31.769 31.700 -0.030 0.000 0.793 97 V N -2.624 117.245 119.914 -0.076 0.000 3.573 97 V HA -0.060 4.064 4.120 0.007 0.000 0.270 97 V C 2.182 178.227 176.094 -0.083 0.000 1.221 97 V CA 0.999 63.261 62.300 -0.065 0.000 1.163 97 V CB -1.261 30.534 31.823 -0.047 0.000 0.847 97 V HN 0.122 nan 8.190 nan 0.000 0.468 98 Q N 1.446 121.169 119.800 -0.129 0.000 2.045 98 Q HA -0.310 4.034 4.340 0.007 0.000 0.206 98 Q C 2.366 178.319 176.000 -0.078 0.000 0.991 98 Q CA 2.598 58.319 55.803 -0.137 0.000 0.851 98 Q CB -0.204 28.419 28.738 -0.191 0.000 0.911 98 Q HN 0.738 nan 8.270 nan 0.000 0.418 99 K N -0.500 119.859 120.400 -0.067 0.000 2.097 99 K HA -0.161 4.163 4.320 0.007 0.000 0.206 99 K C 1.951 178.539 176.600 -0.021 0.000 1.049 99 K CA 1.166 57.425 56.287 -0.046 0.000 0.933 99 K CB -0.218 32.256 32.500 -0.044 0.000 0.717 99 K HN 0.316 nan 8.250 nan 0.000 0.442 100 A N 1.428 124.236 122.820 -0.020 0.000 1.902 100 A HA -0.164 4.160 4.320 0.007 0.000 0.217 100 A C 1.885 179.477 177.584 0.012 0.000 1.181 100 A CA 1.498 53.532 52.037 -0.006 0.000 0.623 100 A CB -0.411 18.583 19.000 -0.011 0.000 0.818 100 A HN 0.325 nan 8.150 nan 0.000 0.443 101 E N 0.269 120.476 120.200 0.011 0.000 2.038 101 E HA -0.172 4.182 4.350 0.007 0.000 0.195 101 E C 2.089 178.745 176.600 0.092 0.000 1.000 101 E CA 1.171 57.598 56.400 0.044 0.000 0.803 101 E CB -0.569 29.151 29.700 0.032 0.000 0.750 101 E HN 0.673 nan 8.360 nan 0.000 0.448 102 L N 0.817 122.092 121.223 0.088 0.000 2.083 102 L HA -0.152 4.192 4.340 0.007 0.000 0.209 102 L C 2.568 179.535 176.870 0.161 0.000 1.083 102 L CA 1.279 56.224 54.840 0.176 0.000 0.752 102 L CB -0.664 41.440 42.059 0.076 0.000 0.899 102 L HN 0.132 nan 8.230 nan 0.000 0.433 103 T N -0.030 114.568 114.554 0.073 0.000 2.674 103 T HA -0.187 4.167 4.350 0.007 0.000 0.265 103 T C 1.876 176.596 174.700 0.033 0.000 1.039 103 T CA 1.708 63.834 62.100 0.043 0.000 1.150 103 T CB -0.207 68.670 68.868 0.015 0.000 0.864 103 T HN 0.461 nan 8.240 nan 0.000 0.427 104 R N 0.839 121.362 120.500 0.038 0.000 2.148 104 R HA 0.169 4.513 4.340 0.007 0.000 0.223 104 R C 2.442 178.767 176.300 0.042 0.000 1.088 104 R CA 1.063 57.183 56.100 0.034 0.000 0.985 104 R CB -0.537 29.785 30.300 0.036 0.000 0.880 104 R HN 0.351 nan 8.270 nan 0.000 0.451 105 M N 1.164 120.803 119.600 0.064 0.000 2.156 105 M HA 0.011 4.495 4.480 0.007 0.000 0.264 105 M C 2.290 178.483 176.300 -0.178 0.000 1.067 105 M CA 1.761 57.080 55.300 0.031 0.000 1.131 105 M CB -0.067 32.608 32.600 0.125 0.000 1.368 105 M HN 0.340 nan 8.290 nan 0.000 0.416 106 A N 0.778 123.507 122.820 -0.152 0.000 1.902 106 A HA -0.216 4.108 4.320 0.007 0.000 0.217 106 A C 1.706 179.169 177.584 -0.201 0.000 1.181 106 A CA 2.221 54.110 52.037 -0.246 0.000 0.623 106 A CB -1.337 17.659 19.000 -0.007 0.000 0.818 106 A HN 0.753 nan 8.150 nan 0.000 0.443 107 N N -0.993 117.642 118.700 -0.108 0.000 2.205 107 N HA -0.128 4.616 4.740 0.007 0.000 0.186 107 N C 1.556 177.006 175.510 -0.101 0.000 1.015 107 N CA 1.631 54.620 53.050 -0.102 0.000 0.862 107 N CB -0.159 38.311 38.487 -0.027 0.000 0.986 107 N HN 0.493 nan 8.380 nan 0.000 0.429 108 T N 0.959 115.484 114.554 -0.049 0.000 2.770 108 T HA 0.010 4.364 4.350 0.007 0.000 0.258 108 T C 1.776 176.406 174.700 -0.117 0.000 1.039 108 T CA 0.448 62.575 62.100 0.045 0.000 1.143 108 T CB -0.108 68.828 68.868 0.114 0.000 0.866 108 T HN 0.003 nan 8.240 nan 0.000 0.428 109 L N 1.207 122.228 121.223 -0.336 0.000 2.187 109 L HA 0.041 4.385 4.340 0.007 0.000 0.213 109 L C 2.207 178.842 176.870 -0.391 0.000 1.100 109 L CA 1.209 55.731 54.840 -0.530 0.000 0.765 109 L CB -1.070 40.518 42.059 -0.784 0.000 0.904 109 L HN 0.267 nan 8.230 nan 0.000 0.437 110 L N -1.620 119.399 121.223 -0.340 0.000 2.261 110 L HA -0.258 4.086 4.340 0.007 0.000 0.216 110 L C 2.153 178.842 176.870 -0.302 0.000 1.114 110 L CA 1.009 55.664 54.840 -0.310 0.000 0.777 110 L CB -0.498 41.361 42.059 -0.332 0.000 0.910 110 L HN 0.413 nan 8.230 nan 0.000 0.440 111 H N -2.002 116.978 119.070 -0.150 0.000 2.535 111 H HA 0.072 4.632 4.556 0.007 0.000 0.273 111 H C 0.388 175.633 175.328 -0.137 0.000 0.983 111 H CA -0.257 55.722 56.048 -0.114 0.000 1.238 111 H CB 0.270 29.983 29.762 -0.082 0.000 1.412 111 H HN 0.012 nan 8.280 nan 0.000 0.562 112 V N 4.784 124.622 119.914 -0.127 0.000 2.408 112 V HA 0.128 4.252 4.120 0.007 0.000 0.267 112 V C -1.783 174.228 176.094 -0.139 0.000 1.047 112 V CA -1.749 60.438 62.300 -0.187 0.000 0.937 112 V CB 0.921 32.468 31.823 -0.460 0.000 0.999 112 V HN 0.150 nan 8.190 nan 0.000 0.472 113 P HA 0.207 nan 4.420 nan 0.000 0.274 113 P C -0.200 177.065 177.300 -0.059 0.000 1.231 113 P CA -0.307 62.761 63.100 -0.054 0.000 0.790 113 P CB 0.351 32.033 31.700 -0.029 0.000 0.951 114 N N -1.011 117.665 118.700 -0.040 0.000 2.705 114 N HA -0.200 4.544 4.740 0.007 0.000 0.255 114 N C -0.599 174.876 175.510 -0.058 0.000 1.008 114 N CA 0.747 53.776 53.050 -0.036 0.000 0.742 114 N CB -1.710 36.760 38.487 -0.029 0.000 0.906 114 N HN 0.483 nan 8.380 nan 0.000 0.541 115 L N 0.593 121.782 121.223 -0.056 0.000 2.341 115 L HA 0.544 4.888 4.340 0.007 0.000 0.278 115 L C -0.333 176.569 176.870 0.054 0.000 1.005 115 L CA -1.056 53.743 54.840 -0.070 0.000 0.818 115 L CB 1.213 43.160 42.059 -0.187 0.000 1.259 115 L HN 0.291 nan 8.230 nan 0.000 0.418 116 H N 4.455 123.505 119.070 -0.033 0.000 2.638 116 H HA 0.259 4.819 4.556 0.007 0.000 0.317 116 H C -1.701 173.764 175.328 0.230 0.000 1.006 116 H CA -0.517 55.594 56.048 0.104 0.000 1.222 116 H CB 0.726 30.561 29.762 0.122 0.000 1.419 116 H HN 0.620 nan 8.280 nan 0.000 0.489 117 W N 7.218 128.431 121.300 -0.144 0.000 2.387 117 W HA 0.281 4.945 4.660 0.007 0.000 0.310 117 W C -1.205 175.128 176.519 -0.310 0.000 1.181 117 W CA -1.296 55.938 57.345 -0.184 0.000 1.333 117 W CB 0.218 29.633 29.460 -0.075 0.000 1.286 117 W HN 0.546 nan 8.180 nan 0.000 0.455 118 L N 8.268 129.388 121.223 -0.171 0.000 2.315 118 L HA 0.316 4.660 4.340 0.007 0.000 0.278 118 L C -0.647 176.050 176.870 -0.288 0.000 1.088 118 L CA -0.431 54.218 54.840 -0.319 0.000 0.899 118 L CB 0.327 42.237 42.059 -0.248 0.000 1.277 118 L HN 0.068 nan 8.230 nan 0.000 0.431 119 V N 5.476 125.125 119.914 -0.441 0.000 2.432 119 V HA 0.340 4.464 4.120 0.007 0.000 0.271 119 V C -0.026 175.947 176.094 -0.203 0.000 1.046 119 V CA -0.525 61.478 62.300 -0.494 0.000 0.945 119 V CB 1.429 32.747 31.823 -0.842 0.000 0.992 119 V HN 0.365 nan 8.190 nan 0.000 0.471 120 V N 5.109 124.960 119.914 -0.104 0.000 2.326 120 V HA 0.350 4.474 4.120 0.007 0.000 0.281 120 V C 0.153 176.275 176.094 0.047 0.000 1.015 120 V CA -0.730 61.574 62.300 0.008 0.000 0.823 120 V CB 1.200 33.043 31.823 0.033 0.000 1.009 120 V HN 0.880 nan 8.190 nan 0.000 0.436 121 E N 2.552 122.817 120.200 0.108 0.000 2.331 121 E HA 0.166 4.520 4.350 0.007 0.000 0.272 121 E C -0.560 176.116 176.600 0.128 0.000 1.036 121 E CA -0.427 56.043 56.400 0.117 0.000 0.864 121 E CB 1.264 31.058 29.700 0.157 0.000 1.035 121 E HN 0.657 nan 8.360 nan 0.000 0.408 122 D N 2.249 122.721 120.400 0.121 0.000 2.468 122 D HA 0.362 5.006 4.640 0.007 0.000 0.218 122 D C -1.396 174.961 176.300 0.095 0.000 1.155 122 D CA -0.223 53.838 54.000 0.101 0.000 0.924 122 D CB -0.063 40.793 40.800 0.093 0.000 1.029 122 D HN 0.487 nan 8.370 nan 0.000 0.515 123 A N 4.244 127.120 122.820 0.094 0.000 2.599 123 A HA 0.476 4.800 4.320 0.007 0.000 0.294 123 A C -2.449 175.175 177.584 0.067 0.000 1.055 123 A CA -0.933 51.135 52.037 0.051 0.000 0.683 123 A CB 1.465 20.474 19.000 0.014 0.000 1.278 123 A HN 0.241 nan 8.150 nan 0.000 0.412 124 P HA 0.014 nan 4.420 nan 0.000 0.226 124 P C 0.108 177.343 177.300 -0.107 0.000 1.153 124 P CA 0.958 64.073 63.100 0.025 0.000 0.777 124 P CB 0.293 31.990 31.700 -0.005 0.000 0.794 125 R N -0.845 119.435 120.500 -0.367 0.000 2.734 125 R HA 0.348 4.692 4.340 0.007 0.000 0.271 125 R C -0.061 175.836 176.300 -0.672 0.000 1.021 125 R CA -0.966 54.702 56.100 -0.721 0.000 0.893 125 R CB 1.195 31.311 30.300 -0.306 0.000 1.244 125 R HN -0.039 nan 8.270 nan 0.000 0.464 126 R N 0.876 120.967 120.500 -0.682 0.000 2.484 126 R HA 0.091 4.435 4.340 0.007 0.000 0.293 126 R C 0.363 176.575 176.300 -0.146 0.000 1.023 126 R CA 0.349 56.209 56.100 -0.399 0.000 1.037 126 R CB 0.227 30.204 30.300 -0.538 0.000 0.951 126 R HN 0.618 nan 8.270 nan 0.000 0.418 127 T N 0.597 115.147 114.554 -0.006 0.000 2.910 127 T HA 0.181 4.535 4.350 0.007 0.000 0.293 127 T C -1.821 172.893 174.700 0.023 0.000 1.015 127 T CA -1.878 60.218 62.100 -0.005 0.000 1.094 127 T CB 1.549 70.414 68.868 -0.006 0.000 0.968 127 T HN 0.262 nan 8.240 nan 0.000 0.521 128 P HA -0.019 nan 4.420 nan 0.000 0.217 128 P C 1.773 179.064 177.300 -0.015 0.000 1.150 128 P CA 0.362 63.460 63.100 -0.004 0.000 0.832 128 P CB 0.014 31.705 31.700 -0.014 0.000 0.787 129 L N -0.975 120.231 121.223 -0.029 0.000 1.989 129 L HA -0.189 4.155 4.340 0.007 0.000 0.211 129 L C 1.948 178.769 176.870 -0.081 0.000 1.071 129 L CA 2.124 56.934 54.840 -0.050 0.000 0.749 129 L CB -1.110 40.917 42.059 -0.054 0.000 0.890 129 L HN -0.005 nan 8.230 nan 0.000 0.431 130 T N -0.046 114.450 114.554 -0.097 0.000 2.777 130 T HA -0.068 4.286 4.350 0.007 0.000 0.266 130 T C 1.905 176.448 174.700 -0.261 0.000 1.040 130 T CA 1.077 63.046 62.100 -0.219 0.000 1.141 130 T CB -0.360 68.338 68.868 -0.283 0.000 0.868 130 T HN 0.556 nan 8.240 nan 0.000 0.444 131 A N 1.832 124.622 122.820 -0.051 0.000 1.883 131 A HA -0.143 4.181 4.320 0.007 0.000 0.217 131 A C 2.306 179.855 177.584 -0.058 0.000 1.186 131 A CA 1.864 53.922 52.037 0.035 0.000 0.624 131 A CB -0.606 18.483 19.000 0.147 0.000 0.822 131 A HN 0.406 nan 8.150 nan 0.000 0.444 132 R N -0.633 119.838 120.500 -0.049 0.000 2.073 132 R HA -0.078 4.266 4.340 0.007 0.000 0.234 132 R C 2.208 178.457 176.300 -0.085 0.000 1.134 132 R CA 1.574 57.646 56.100 -0.046 0.000 0.952 132 R CB -0.423 29.858 30.300 -0.032 0.000 0.850 132 R HN 0.555 nan 8.270 nan 0.000 0.433 133 L N 0.872 122.023 121.223 -0.120 0.000 2.012 133 L HA -0.193 4.151 4.340 0.007 0.000 0.210 133 L C 2.154 178.915 176.870 -0.182 0.000 1.073 133 L CA 1.453 56.218 54.840 -0.125 0.000 0.748 133 L CB -0.225 41.758 42.059 -0.126 0.000 0.891 133 L HN 0.287 nan 8.230 nan 0.000 0.431 134 L N -0.434 120.576 121.223 -0.354 0.000 2.046 134 L HA -0.224 4.120 4.340 0.007 0.000 0.208 134 L C 2.909 179.483 176.870 -0.494 0.000 1.077 134 L CA 1.314 55.775 54.840 -0.632 0.000 0.747 134 L CB -0.737 40.575 42.059 -1.247 0.000 0.896 134 L HN 0.364 nan 8.230 nan 0.000 0.432 135 R N 0.467 120.819 120.500 -0.247 0.000 2.081 135 R HA -0.180 4.164 4.340 0.007 0.000 0.235 135 R C 1.511 177.836 176.300 0.041 0.000 1.131 135 R CA 1.929 58.054 56.100 0.042 0.000 0.960 135 R CB -0.304 30.045 30.300 0.081 0.000 0.856 135 R HN 0.361 nan 8.270 nan 0.000 0.436 136 D N -0.203 120.190 120.400 -0.012 0.000 2.312 136 D HA -0.082 4.562 4.640 0.007 0.000 0.211 136 D C 1.786 178.089 176.300 0.004 0.000 0.964 136 D CA 1.571 55.571 54.000 0.001 0.000 0.877 136 D CB -0.065 40.727 40.800 -0.012 0.000 0.924 136 D HN 0.470 nan 8.370 nan 0.000 0.515 137 T N -2.413 112.140 114.554 -0.001 0.000 2.788 137 T HA 0.014 4.368 4.350 0.007 0.000 0.268 137 T C 1.890 176.607 174.700 0.028 0.000 1.044 137 T CA 1.657 63.764 62.100 0.012 0.000 1.139 137 T CB -0.226 68.666 68.868 0.040 0.000 0.867 137 T HN 0.220 nan 8.240 nan 0.000 0.454 138 G N 0.945 109.789 108.800 0.073 0.000 2.175 138 G HA2 -0.178 3.786 3.960 0.007 0.000 0.244 138 G HA3 -0.178 3.786 3.960 0.007 0.000 0.244 138 G C -0.013 174.952 174.900 0.109 0.000 0.982 138 G CA 0.095 45.244 45.100 0.081 0.000 0.641 138 G HN 0.660 nan 8.290 nan 0.000 0.527 139 L N 0.571 121.886 121.223 0.153 0.000 2.453 139 L HA 0.295 4.639 4.340 0.007 0.000 0.261 139 L C 1.104 178.157 176.870 0.305 0.000 1.179 139 L CA -0.492 54.459 54.840 0.184 0.000 0.813 139 L CB 0.649 42.828 42.059 0.201 0.000 1.110 139 L HN 0.333 nan 8.230 nan 0.000 0.466 140 N N 0.776 119.618 118.700 0.236 0.000 2.430 140 N HA 0.264 5.008 4.740 0.007 0.000 0.265 140 N C -1.465 174.279 175.510 0.390 0.000 1.100 140 N CA -0.394 52.792 53.050 0.228 0.000 0.961 140 N CB 0.551 39.141 38.487 0.171 0.000 1.075 140 N HN 0.458 nan 8.380 nan 0.000 0.478 141 Y N 0.026 120.473 120.300 0.244 0.000 2.655 141 Y HA 0.538 5.092 4.550 0.007 0.000 0.336 141 Y C -1.509 174.498 175.900 0.178 0.000 1.154 141 Y CA -0.963 57.251 58.100 0.191 0.000 1.055 141 Y CB 1.292 39.803 38.460 0.084 0.000 1.295 141 Y HN 0.101 nan 8.280 nan 0.000 0.465 142 T N 1.505 116.156 114.554 0.162 0.000 2.881 142 T HA 0.223 4.577 4.350 0.007 0.000 0.291 142 T C -1.842 172.901 174.700 0.072 0.000 0.990 142 T CA -0.559 61.557 62.100 0.026 0.000 0.976 142 T CB 0.302 69.064 68.868 -0.178 0.000 0.970 142 T HN 0.839 nan 8.240 nan 0.000 0.438 143 H N 4.728 123.835 119.070 0.061 0.000 2.641 143 H HA 0.613 5.173 4.556 0.007 0.000 0.295 143 H C -0.672 174.634 175.328 -0.038 0.000 1.070 143 H CA -0.730 55.326 56.048 0.014 0.000 1.257 143 H CB 0.398 30.228 29.762 0.114 0.000 1.393 143 H HN 0.397 nan 8.280 nan 0.000 0.464 144 L N 4.079 125.374 121.223 0.119 0.000 2.298 144 L HA 0.480 4.824 4.340 0.007 0.000 0.268 144 L C -0.733 176.206 176.870 0.115 0.000 1.010 144 L CA -1.134 53.700 54.840 -0.011 0.000 0.812 144 L CB 1.932 43.906 42.059 -0.141 0.000 1.331 144 L HN 0.815 nan 8.230 nan 0.000 0.450 145 H N -1.499 117.557 119.070 -0.023 0.000 3.094 145 H HA 0.731 5.291 4.556 0.007 0.000 0.335 145 H C -1.872 173.460 175.328 0.006 0.000 1.254 145 H CA -0.882 55.163 56.048 -0.004 0.000 1.240 145 H CB 1.546 31.285 29.762 -0.038 0.000 1.936 145 H HN 0.395 nan 8.280 nan 0.000 0.536 146 V N 1.595 121.561 119.914 0.086 0.000 2.924 146 V HA 0.290 4.414 4.120 0.007 0.000 0.300 146 V C -1.059 175.083 176.094 0.080 0.000 1.227 146 V CA -0.562 61.765 62.300 0.044 0.000 0.954 146 V CB 1.900 33.725 31.823 0.003 0.000 1.055 146 V HN 1.035 nan 8.190 nan 0.000 0.429 147 E N 3.185 123.422 120.200 0.062 0.000 2.259 147 E HA 0.416 4.770 4.350 0.007 0.000 0.281 147 E C -0.580 176.004 176.600 -0.027 0.000 1.027 147 E CA -0.371 56.043 56.400 0.024 0.000 0.838 147 E CB 1.239 30.944 29.700 0.008 0.000 1.066 147 E HN 0.761 nan 8.360 nan 0.000 0.401 148 T N 6.792 121.329 114.554 -0.029 0.000 2.761 148 T HA 0.204 4.558 4.350 0.007 0.000 0.296 148 T C -2.363 172.239 174.700 -0.164 0.000 0.934 148 T CA -1.195 60.872 62.100 -0.056 0.000 1.091 148 T CB 0.930 69.796 68.868 -0.002 0.000 0.896 148 T HN 0.384 nan 8.240 nan 0.000 0.515 149 P HA 0.085 nan 4.420 nan 0.000 0.264 149 P C 0.744 177.883 177.300 -0.268 0.000 1.183 149 P CA -0.062 62.751 63.100 -0.479 0.000 0.763 149 P CB 0.569 31.635 31.700 -1.056 0.000 0.807 150 R N 2.801 123.212 120.500 -0.148 0.000 2.103 150 R HA -0.269 4.075 4.340 0.007 0.000 0.242 150 R C 1.947 178.232 176.300 -0.024 0.000 1.142 150 R CA 2.143 58.205 56.100 -0.063 0.000 0.960 150 R CB -0.727 29.546 30.300 -0.044 0.000 0.858 150 R HN 0.551 nan 8.270 nan 0.000 0.439 151 N N 0.337 119.018 118.700 -0.032 0.000 2.094 151 N HA -0.209 4.535 4.740 0.007 0.000 0.191 151 N C 1.390 177.026 175.510 0.209 0.000 1.023 151 N CA 1.444 54.538 53.050 0.073 0.000 0.857 151 N CB -0.165 38.379 38.487 0.096 0.000 1.013 151 N HN 0.394 nan 8.380 nan 0.000 0.426 152 Y N -0.371 119.919 120.300 -0.016 0.000 2.421 152 Y HA -0.034 4.520 4.550 0.007 0.000 0.292 152 Y C 1.683 177.566 175.900 -0.030 0.000 1.136 152 Y CA 0.328 58.416 58.100 -0.021 0.000 1.255 152 Y CB 0.133 38.580 38.460 -0.022 0.000 0.991 152 Y HN 0.125 nan 8.280 nan 0.000 0.552 153 K N 0.288 120.759 120.400 0.118 0.000 2.426 153 K HA 0.126 4.450 4.320 0.007 0.000 0.193 153 K C 0.221 176.836 176.600 0.025 0.000 1.028 153 K CA 0.139 56.449 56.287 0.039 0.000 1.047 153 K CB 0.309 32.808 32.500 -0.003 0.000 0.821 153 K HN 0.197 nan 8.250 nan 0.000 0.513 154 L N 2.197 123.444 121.223 0.041 0.000 2.399 154 L HA 0.382 4.726 4.340 0.007 0.000 0.265 154 L C 0.048 176.931 176.870 0.022 0.000 1.089 154 L CA -0.961 53.895 54.840 0.026 0.000 0.802 154 L CB 0.825 42.901 42.059 0.028 0.000 1.180 154 L HN 0.072 nan 8.230 nan 0.000 0.454 155 R N 1.042 121.550 120.500 0.012 0.000 2.535 155 R HA 0.492 4.836 4.340 0.007 0.000 0.274 155 R C -0.543 175.760 176.300 0.005 0.000 1.090 155 R CA -0.642 55.462 56.100 0.007 0.000 0.930 155 R CB 0.617 30.917 30.300 0.000 0.000 1.223 155 R HN 0.636 nan 8.270 nan 0.000 0.441 163 I N 2.866 123.403 120.570 -0.055 0.000 2.428 163 I HA 0.341 4.515 4.170 0.007 0.000 0.279 163 I C -2.316 173.779 176.117 -0.037 0.000 1.040 163 I CA -2.266 59.002 61.300 -0.054 0.000 1.171 163 I CB 0.219 38.181 38.000 -0.065 0.000 1.312 163 I HN 0.292 nan 8.210 nan 0.000 0.470 164 P HA 0.115 nan 4.420 nan 0.000 0.266 164 P C 0.295 177.558 177.300 -0.063 0.000 1.195 164 P CA -0.220 62.849 63.100 -0.053 0.000 0.768 164 P CB 0.652 32.312 31.700 -0.066 0.000 0.838 165 R N 2.080 122.537 120.500 -0.071 0.000 2.623 165 R HA 0.246 4.590 4.340 0.007 0.000 0.271 165 R C 1.231 177.482 176.300 -0.081 0.000 1.043 165 R CA 1.146 57.190 56.100 -0.093 0.000 1.083 165 R CB -0.547 29.675 30.300 -0.131 0.000 0.974 165 R HN 0.813 nan 8.270 nan 0.000 0.436 166 G N 2.191 110.952 108.800 -0.065 0.000 2.205 166 G HA2 -0.341 3.623 3.960 0.007 0.000 0.261 166 G HA3 -0.341 3.623 3.960 0.007 0.000 0.261 166 G C 0.903 175.768 174.900 -0.058 0.000 0.980 166 G CA 0.687 45.764 45.100 -0.038 0.000 0.632 166 G HN 0.690 nan 8.290 nan 0.000 0.533 167 T N 0.979 115.487 114.554 -0.076 0.000 2.635 167 T HA -0.155 4.199 4.350 0.007 0.000 0.267 167 T C 2.486 177.203 174.700 0.028 0.000 1.040 167 T CA 1.944 63.999 62.100 -0.074 0.000 1.156 167 T CB -0.243 68.603 68.868 -0.036 0.000 0.863 167 T HN 0.447 nan 8.240 nan 0.000 0.430 168 M N 0.443 120.077 119.600 0.056 0.000 2.213 168 M HA -0.127 4.357 4.480 0.007 0.000 0.263 168 M C 2.489 178.844 176.300 0.092 0.000 1.062 168 M CA 1.401 56.752 55.300 0.084 0.000 1.105 168 M CB -0.324 32.329 32.600 0.088 0.000 1.385 168 M HN 0.157 nan 8.290 nan 0.000 0.417 169 Q N -0.032 119.814 119.800 0.077 0.000 2.083 169 Q HA -0.049 4.295 4.340 0.007 0.000 0.198 169 Q C 1.971 178.060 176.000 0.148 0.000 0.969 169 Q CA 1.373 57.232 55.803 0.093 0.000 0.838 169 Q CB -0.216 28.567 28.738 0.075 0.000 0.900 169 Q HN 0.425 nan 8.270 nan 0.000 0.436 170 R N 0.147 120.731 120.500 0.140 0.000 2.075 170 R HA -0.045 4.299 4.340 0.007 0.000 0.232 170 R C 1.908 178.438 176.300 0.383 0.000 1.126 170 R CA 1.468 57.719 56.100 0.251 0.000 0.963 170 R CB -0.406 29.872 30.300 -0.037 0.000 0.858 170 R HN 0.408 nan 8.270 nan 0.000 0.435 171 N N 0.626 119.531 118.700 0.342 0.000 2.223 171 N HA -0.164 4.580 4.740 0.007 0.000 0.185 171 N C 1.752 177.486 175.510 0.372 0.000 1.016 171 N CA 0.481 53.792 53.050 0.435 0.000 0.863 171 N CB -0.041 38.627 38.487 0.301 0.000 0.983 171 N HN 0.037 nan 8.380 nan 0.000 0.429 172 L N 1.123 122.497 121.223 0.250 0.000 2.083 172 L HA -0.079 4.265 4.340 0.007 0.000 0.209 172 L C 2.189 179.238 176.870 0.298 0.000 1.083 172 L CA 1.253 56.222 54.840 0.216 0.000 0.752 172 L CB -0.445 41.690 42.059 0.127 0.000 0.899 172 L HN 0.073 nan 8.230 nan 0.000 0.433 173 A N -0.719 122.288 122.820 0.311 0.000 1.898 173 A HA -0.149 4.175 4.320 0.007 0.000 0.216 173 A C 2.241 180.087 177.584 0.437 0.000 1.181 173 A CA 1.789 54.032 52.037 0.342 0.000 0.620 173 A CB -0.818 18.369 19.000 0.311 0.000 0.819 173 A HN 0.463 nan 8.150 nan 0.000 0.442 174 L N -1.159 120.335 121.223 0.450 0.000 2.046 174 L HA -0.193 4.151 4.340 0.007 0.000 0.208 174 L C 2.822 179.903 176.870 0.352 0.000 1.077 174 L CA 1.850 56.910 54.840 0.367 0.000 0.747 174 L CB -0.417 41.810 42.059 0.281 0.000 0.896 174 L HN 0.448 nan 8.230 nan 0.000 0.432 175 R N -0.702 120.080 120.500 0.470 0.000 2.081 175 R HA -0.244 4.100 4.340 0.007 0.000 0.235 175 R C 2.250 178.733 176.300 0.304 0.000 1.131 175 R CA 1.847 58.184 56.100 0.396 0.000 0.960 175 R CB -0.432 30.069 30.300 0.334 0.000 0.856 175 R HN 0.407 nan 8.270 nan 0.000 0.436 176 W N 0.958 122.356 121.300 0.163 0.000 2.363 176 W HA -0.150 4.513 4.660 0.007 0.000 0.296 176 W C 1.461 178.065 176.519 0.143 0.000 1.212 176 W CA 1.314 58.735 57.345 0.126 0.000 1.260 176 W CB -0.158 29.376 29.460 0.123 0.000 1.131 176 W HN 0.057 nan 8.180 nan 0.000 0.530 177 L N 0.272 121.750 121.223 0.426 0.000 2.046 177 L HA -0.179 4.165 4.340 0.007 0.000 0.208 177 L C 2.601 179.556 176.870 0.140 0.000 1.077 177 L CA 1.581 56.608 54.840 0.311 0.000 0.747 177 L CB -0.806 41.435 42.059 0.304 0.000 0.896 177 L HN -0.105 nan 8.230 nan 0.000 0.432 178 R N -0.192 120.372 120.500 0.106 0.000 2.148 178 R HA -0.125 4.219 4.340 0.007 0.000 0.227 178 R C 2.002 178.293 176.300 -0.014 0.000 1.103 178 R CA 1.009 57.145 56.100 0.059 0.000 0.983 178 R CB -0.091 30.255 30.300 0.075 0.000 0.874 178 R HN 0.443 nan 8.270 nan 0.000 0.451 179 E N -0.936 119.211 120.200 -0.089 0.000 2.318 179 E HA -0.026 4.328 4.350 0.007 0.000 0.193 179 E C 1.226 177.635 176.600 -0.318 0.000 0.998 179 E CA 0.941 57.243 56.400 -0.163 0.000 0.859 179 E CB 0.425 30.038 29.700 -0.144 0.000 0.812 179 E HN 0.235 nan 8.360 nan 0.000 0.492 180 T N 0.158 114.400 114.554 -0.521 0.000 3.010 180 T HA 0.077 4.431 4.350 0.007 0.000 0.252 180 T C 0.163 174.465 174.700 -0.662 0.000 1.047 180 T CA 0.479 62.114 62.100 -0.774 0.000 1.140 180 T CB 0.088 68.083 68.868 -1.456 0.000 0.885 180 T HN -0.078 nan 8.240 nan 0.000 0.464 181 F N 2.874 122.671 119.950 -0.256 0.000 2.420 181 F HA 0.415 4.946 4.527 0.007 0.000 0.342 181 F C -2.149 173.590 175.800 -0.102 0.000 1.113 181 F CA -2.895 55.017 58.000 -0.147 0.000 1.059 181 F CB 0.926 39.855 39.000 -0.118 0.000 1.128 181 F HN -0.135 nan 8.300 nan 0.000 0.475 182 P HA 0.101 nan 4.420 nan 0.000 0.271 182 P C 0.571 177.907 177.300 0.059 0.000 1.216 182 P CA -0.318 62.808 63.100 0.044 0.000 0.776 182 P CB 1.159 32.875 31.700 0.025 0.000 0.881 183 R N 3.111 123.631 120.500 0.033 0.000 2.140 183 R HA -0.206 4.138 4.340 0.007 0.000 0.250 183 R C 0.566 176.879 176.300 0.023 0.000 1.150 183 R CA 2.129 58.244 56.100 0.025 0.000 0.966 183 R CB -0.390 29.919 30.300 0.015 0.000 0.869 183 R HN 0.483 nan 8.270 nan 0.000 0.445 184 N N -0.101 118.613 118.700 0.024 0.000 2.376 184 N HA 0.038 4.782 4.740 0.007 0.000 0.249 184 N C 0.422 175.951 175.510 0.032 0.000 1.140 184 N CA 0.030 53.093 53.050 0.022 0.000 0.870 184 N CB 1.020 39.517 38.487 0.016 0.000 1.124 184 N HN 0.122 nan 8.380 nan 0.000 0.505 185 S N 0.191 115.921 115.700 0.050 0.000 2.380 185 S HA -0.230 4.244 4.470 0.007 0.000 0.229 185 S C 1.215 175.849 174.600 0.056 0.000 1.043 185 S CA 1.863 60.110 58.200 0.079 0.000 1.038 185 S CB -0.123 63.163 63.200 0.144 0.000 0.872 185 S HN 0.424 nan 8.310 nan 0.000 0.456 186 S N -0.515 115.203 115.700 0.031 0.000 2.829 186 S HA -0.247 4.227 4.470 0.007 0.000 0.267 186 S C 0.178 174.792 174.600 0.024 0.000 1.293 186 S CA 1.281 59.494 58.200 0.022 0.000 1.375 186 S CB -1.424 61.791 63.200 0.025 0.000 1.700 186 S HN 0.884 nan 8.310 nan 0.000 0.668 187 Q N 3.156 122.979 119.800 0.037 0.000 2.244 187 Q HA 0.283 4.627 4.340 0.007 0.000 0.276 187 Q C -2.632 173.371 176.000 0.005 0.000 1.122 187 Q CA -1.084 54.747 55.803 0.048 0.000 0.920 187 Q CB 0.167 28.976 28.738 0.119 0.000 1.186 187 Q HN 0.199 nan 8.270 nan 0.000 0.393 188 P HA 0.151 nan 4.420 nan 0.000 0.258 188 P C -0.726 176.585 177.300 0.018 0.000 1.187 188 P CA 0.421 63.530 63.100 0.015 0.000 0.767 188 P CB 0.574 32.286 31.700 0.020 0.000 0.770 189 G N 1.240 110.050 108.800 0.016 0.000 2.698 189 G HA2 0.570 4.534 3.960 0.007 0.000 0.293 189 G HA3 0.570 4.534 3.960 0.007 0.000 0.293 189 G C -1.862 173.089 174.900 0.085 0.000 1.437 189 G CA -0.449 44.690 45.100 0.065 0.000 0.852 189 G HN 0.318 nan 8.290 nan 0.000 0.499 190 V N -0.039 119.958 119.914 0.138 0.000 2.841 190 V HA 0.674 4.798 4.120 0.007 0.000 0.310 190 V C -0.448 175.756 176.094 0.182 0.000 1.090 190 V CA -0.766 61.613 62.300 0.131 0.000 0.930 190 V CB 2.047 33.932 31.823 0.103 0.000 1.014 190 V HN 0.692 nan 8.190 nan 0.000 0.425 191 V N 3.827 123.819 119.914 0.131 0.000 2.459 191 V HA 0.518 4.642 4.120 0.007 0.000 0.295 191 V C -1.254 174.843 176.094 0.005 0.000 1.029 191 V CA -0.683 61.645 62.300 0.047 0.000 0.874 191 V CB 1.608 33.395 31.823 -0.061 0.000 0.985 191 V HN 0.775 nan 8.190 nan 0.000 0.438 192 Y N 4.989 125.150 120.300 -0.232 0.000 2.373 192 Y HA 0.639 5.193 4.550 0.006 0.000 0.336 192 Y C -1.122 174.587 175.900 -0.319 0.000 0.979 192 Y CA -2.001 55.974 58.100 -0.209 0.000 1.080 192 Y CB 1.664 40.131 38.460 0.012 0.000 1.190 192 Y HN 0.540 nan 8.280 nan 0.000 0.446 193 F N 5.587 125.321 119.950 -0.360 0.000 2.368 193 F HA 0.612 5.142 4.527 0.006 0.000 0.362 193 F C 0.365 175.821 175.800 -0.574 0.000 1.137 193 F CA -0.447 57.368 58.000 -0.309 0.000 1.161 193 F CB 0.617 39.539 39.000 -0.129 0.000 1.265 193 F HN 0.638 nan 8.300 nan 0.000 0.530 194 A N 3.237 125.866 122.820 -0.318 0.000 2.277 194 A HA 0.477 4.801 4.320 0.007 0.000 0.318 194 A C -0.378 177.295 177.584 0.147 0.000 1.339 194 A CA -0.850 51.080 52.037 -0.178 0.000 0.875 194 A CB 0.134 18.922 19.000 -0.354 0.000 1.158 194 A HN 0.490 nan 8.150 nan 0.000 0.514 195 D N 1.570 122.099 120.400 0.215 0.000 2.400 195 D HA 0.124 4.768 4.640 0.007 0.000 0.238 195 D C 0.843 177.308 176.300 0.275 0.000 1.157 195 D CA 0.408 54.527 54.000 0.200 0.000 0.889 195 D CB 0.886 41.767 40.800 0.134 0.000 1.199 195 D HN 0.687 nan 8.370 nan 0.000 0.436 196 D N -0.711 119.821 120.400 0.220 0.000 2.378 196 D HA -0.130 4.514 4.640 0.007 0.000 0.227 196 D C 0.325 176.737 176.300 0.186 0.000 1.012 196 D CA 0.475 54.616 54.000 0.236 0.000 0.905 196 D CB -0.162 40.741 40.800 0.172 0.000 0.895 196 D HN 0.394 nan 8.370 nan 0.000 0.532 197 D N -1.599 118.877 120.400 0.127 0.000 2.441 197 D HA 0.058 4.702 4.640 0.007 0.000 0.210 197 D C 0.105 176.402 176.300 -0.006 0.000 1.102 197 D CA -0.492 53.539 54.000 0.052 0.000 0.840 197 D CB -0.591 40.215 40.800 0.011 0.000 0.990 197 D HN 0.107 nan 8.370 nan 0.000 0.505 198 N N -0.208 118.472 118.700 -0.033 0.000 2.317 198 N HA 0.300 5.044 4.740 0.007 0.000 0.245 198 N C -0.608 174.736 175.510 -0.277 0.000 1.294 198 N CA 0.130 53.049 53.050 -0.218 0.000 0.924 198 N CB 0.631 38.875 38.487 -0.404 0.000 1.186 198 N HN -0.127 nan 8.380 nan 0.000 0.495 199 T N 1.128 115.528 114.554 -0.255 0.000 2.779 199 T HA 0.374 4.728 4.350 0.007 0.000 0.280 199 T C -1.288 173.367 174.700 -0.075 0.000 0.987 199 T CA -0.327 61.733 62.100 -0.066 0.000 0.966 199 T CB 0.186 69.083 68.868 0.047 0.000 0.933 199 T HN 0.242 nan 8.240 nan 0.000 0.442 200 Y N 1.280 121.777 120.300 0.328 0.000 2.409 200 Y HA 0.521 5.076 4.550 0.007 0.000 0.343 200 Y C 0.825 176.906 175.900 0.301 0.000 0.973 200 Y CA -1.165 57.111 58.100 0.293 0.000 1.064 200 Y CB 1.472 40.111 38.460 0.299 0.000 1.207 200 Y HN 0.646 nan 8.280 nan 0.000 0.452 201 S N 2.209 118.127 115.700 0.363 0.000 2.632 201 S HA 0.388 4.862 4.470 0.007 0.000 0.271 201 S C 0.724 175.454 174.600 0.216 0.000 1.260 201 S CA -0.775 57.589 58.200 0.274 0.000 1.010 201 S CB 0.844 64.168 63.200 0.207 0.000 0.965 201 S HN 0.787 nan 8.310 nan 0.000 0.534 202 L N 0.621 121.962 121.223 0.196 0.000 2.093 202 L HA -0.061 4.283 4.340 0.007 0.000 0.208 202 L C 2.870 179.818 176.870 0.131 0.000 1.085 202 L CA 1.539 56.516 54.840 0.229 0.000 0.755 202 L CB -0.630 41.478 42.059 0.081 0.000 0.904 202 L HN 0.881 nan 8.230 nan 0.000 0.435 203 E N 0.640 120.844 120.200 0.006 0.000 2.160 203 E HA -0.272 4.082 4.350 0.007 0.000 0.195 203 E C 2.229 178.700 176.600 -0.215 0.000 0.991 203 E CA 0.977 57.328 56.400 -0.082 0.000 0.810 203 E CB 0.005 29.650 29.700 -0.092 0.000 0.742 203 E HN 0.300 nan 8.360 nan 0.000 0.466 204 L N 0.229 121.241 121.223 -0.352 0.000 2.013 204 L HA -0.213 4.131 4.340 0.007 0.000 0.212 204 L C 1.938 178.330 176.870 -0.796 0.000 1.073 204 L CA 1.816 56.224 54.840 -0.720 0.000 0.753 204 L CB -0.544 40.983 42.059 -0.887 0.000 0.890 204 L HN 0.152 nan 8.230 nan 0.000 0.432 205 F N -0.333 119.427 119.950 -0.317 0.000 2.171 205 F HA -0.147 4.385 4.527 0.007 0.000 0.300 205 F C 2.432 178.096 175.800 -0.227 0.000 1.090 205 F CA 1.027 58.856 58.000 -0.284 0.000 1.293 205 F CB -0.485 38.400 39.000 -0.193 0.000 1.013 205 F HN 0.116 nan 8.300 nan 0.000 0.486 206 E N 0.176 120.347 120.200 -0.048 0.000 2.274 206 E HA -0.109 4.245 4.350 0.007 0.000 0.194 206 E C 2.053 178.584 176.600 -0.115 0.000 0.996 206 E CA 0.572 56.937 56.400 -0.057 0.000 0.840 206 E CB -0.316 29.360 29.700 -0.040 0.000 0.772 206 E HN 0.407 nan 8.360 nan 0.000 0.491 207 E N 0.469 120.537 120.200 -0.220 0.000 2.072 207 E HA -0.095 4.259 4.350 0.007 0.000 0.190 207 E C 2.143 178.628 176.600 -0.191 0.000 0.982 207 E CA 0.943 57.205 56.400 -0.230 0.000 0.803 207 E CB -0.199 29.279 29.700 -0.371 0.000 0.755 207 E HN 0.424 nan 8.360 nan 0.000 0.453 208 M N -0.860 118.561 119.600 -0.298 0.000 2.506 208 M HA 0.127 4.611 4.480 0.007 0.000 0.260 208 M C 2.065 178.354 176.300 -0.018 0.000 1.104 208 M CA 0.913 56.139 55.300 -0.124 0.000 1.112 208 M CB -0.024 32.430 32.600 -0.243 0.000 1.401 208 M HN -0.179 nan 8.290 nan 0.000 0.473 209 R N 1.479 121.956 120.500 -0.038 0.000 2.127 209 R HA -0.105 4.239 4.340 0.007 0.000 0.238 209 R C 1.802 178.112 176.300 0.017 0.000 1.134 209 R CA 1.897 57.998 56.100 0.002 0.000 0.975 209 R CB -0.147 30.151 30.300 -0.002 0.000 0.865 209 R HN 0.677 nan 8.270 nan 0.000 0.447 210 S N -0.815 114.894 115.700 0.016 0.000 2.631 210 S HA 0.043 4.517 4.470 0.007 0.000 0.217 210 S C 0.279 174.906 174.600 0.045 0.000 0.958 210 S CA -0.328 57.888 58.200 0.025 0.000 0.920 210 S CB 0.187 63.397 63.200 0.016 0.000 0.776 210 S HN 0.046 nan 8.310 nan 0.000 0.517 211 T N 3.192 117.787 114.554 0.068 0.000 2.866 211 T HA 0.094 4.448 4.350 0.007 0.000 0.293 211 T C 1.097 175.839 174.700 0.070 0.000 1.005 211 T CA 0.215 62.370 62.100 0.092 0.000 1.162 211 T CB 0.527 69.475 68.868 0.133 0.000 0.968 211 T HN 0.447 nan 8.240 nan 0.000 0.530 212 R N 1.929 122.467 120.500 0.064 0.000 2.175 212 R HA 0.196 4.540 4.340 0.007 0.000 0.202 212 R C 1.999 178.328 176.300 0.049 0.000 1.018 212 R CA 0.478 56.607 56.100 0.048 0.000 1.029 212 R CB 0.395 30.718 30.300 0.039 0.000 0.959 212 R HN 0.518 nan 8.270 nan 0.000 0.480 213 R N -0.889 119.647 120.500 0.061 0.000 3.319 213 R HA 0.343 4.687 4.340 0.007 0.000 0.126 213 R C -0.497 175.848 176.300 0.076 0.000 1.797 213 R CA -0.088 56.045 56.100 0.056 0.000 1.391 213 R CB 0.772 31.102 30.300 0.049 0.000 1.312 213 R HN -0.181 nan 8.270 nan 0.000 0.455 214 V N 2.100 122.066 119.914 0.087 0.000 2.623 214 V HA 0.334 4.458 4.120 0.007 0.000 0.304 214 V C -0.878 175.296 176.094 0.134 0.000 1.054 214 V CA -0.787 61.582 62.300 0.114 0.000 0.882 214 V CB 1.856 33.713 31.823 0.057 0.000 1.002 214 V HN 0.583 nan 8.190 nan 0.000 0.424 215 S N 3.819 119.624 115.700 0.175 0.000 2.593 215 S HA 0.945 5.419 4.470 0.007 0.000 0.297 215 S C -0.525 174.092 174.600 0.028 0.000 1.112 215 S CA -0.697 57.619 58.200 0.194 0.000 1.043 215 S CB 2.063 65.476 63.200 0.355 0.000 1.054 215 S HN 1.350 nan 8.310 nan 0.000 0.516 216 V N -1.414 118.522 119.914 0.036 0.000 3.007 216 V HA 1.007 5.131 4.120 0.007 0.000 0.311 216 V C -1.465 174.657 176.094 0.046 0.000 1.120 216 V CA -1.073 61.111 62.300 -0.194 0.000 0.980 216 V CB 0.801 32.677 31.823 0.088 0.000 1.033 216 V HN 1.285 nan 8.190 nan 0.000 0.429 217 W N 0.834 122.225 121.300 0.151 0.000 3.005 217 W HA 0.911 5.574 4.660 0.006 0.000 0.343 217 W C -3.401 173.156 176.519 0.065 0.000 1.243 217 W CA -2.142 55.238 57.345 0.058 0.000 1.186 217 W CB 0.282 29.725 29.460 -0.029 0.000 1.453 217 W HN 0.457 nan 8.180 nan 0.000 0.575 218 P HA 0.293 nan 4.420 nan 0.000 0.272 218 P C -0.883 176.502 177.300 0.142 0.000 1.223 218 P CA -0.030 63.159 63.100 0.149 0.000 0.784 218 P CB 1.020 32.712 31.700 -0.013 0.000 0.923 219 V N 1.685 121.659 119.914 0.101 0.000 2.623 219 V HA 0.597 4.721 4.120 0.007 0.000 0.304 219 V C 0.044 176.127 176.094 -0.018 0.000 1.054 219 V CA -0.926 61.398 62.300 0.040 0.000 0.882 219 V CB 1.714 33.609 31.823 0.121 0.000 1.002 219 V HN 0.647 nan 8.190 nan 0.000 0.424 220 A N 3.588 126.277 122.820 -0.218 0.000 2.322 220 A HA 0.795 5.119 4.320 0.007 0.000 0.269 220 A C -0.061 177.397 177.584 -0.210 0.000 1.094 220 A CA -0.150 51.655 52.037 -0.386 0.000 0.807 220 A CB -0.266 18.213 19.000 -0.869 0.000 1.047 220 A HN 1.272 nan 8.150 nan 0.000 0.487 221 F N -1.117 118.957 119.950 0.206 0.000 3.040 221 F HA -0.147 4.383 4.527 0.005 0.000 0.298 221 F C 0.316 176.166 175.800 0.084 0.000 0.948 221 F CA 0.546 58.644 58.000 0.163 0.000 1.022 221 F CB -2.681 36.450 39.000 0.218 0.000 1.023 221 F HN 0.877 nan 8.300 nan 0.000 0.742 222 V N -3.684 116.310 119.914 0.133 0.000 3.040 222 V HA 0.972 5.096 4.120 0.007 0.000 0.312 222 V C 0.928 177.016 176.094 -0.010 0.000 1.115 222 V CA -0.841 61.443 62.300 -0.026 0.000 0.998 222 V CB 1.663 33.427 31.823 -0.098 0.000 1.042 222 V HN 1.535 nan 8.190 nan 0.000 0.433 223 G N 0.595 109.359 108.800 -0.061 0.000 2.258 223 G HA2 0.108 4.072 3.960 0.007 0.000 0.274 223 G HA3 0.108 4.072 3.960 0.007 0.000 0.274 223 G C 1.444 176.344 174.900 -0.000 0.000 1.021 223 G CA 0.916 45.997 45.100 -0.031 0.000 0.798 223 G HN 2.925 nan 8.290 nan 0.000 0.507 224 G N -2.059 106.742 108.800 0.001 0.000 2.179 224 G HA2 -0.180 3.784 3.960 0.007 0.000 0.257 224 G HA3 -0.180 3.784 3.960 0.007 0.000 0.257 224 G C 0.294 175.217 174.900 0.037 0.000 1.010 224 G CA 0.990 46.103 45.100 0.023 0.000 0.736 224 G HN 1.406 nan 8.290 nan 0.000 0.513 225 L N -2.423 118.827 121.223 0.044 0.000 2.283 225 L HA 0.568 4.912 4.340 0.007 0.000 0.259 225 L C 1.848 178.769 176.870 0.085 0.000 1.027 225 L CA -1.390 53.459 54.840 0.014 0.000 0.828 225 L CB 1.044 43.055 42.059 -0.082 0.000 1.380 225 L HN -0.012 nan 8.230 nan 0.000 0.425 226 R N 0.113 120.637 120.500 0.040 0.000 2.120 226 R HA -0.085 4.259 4.340 0.007 0.000 0.234 226 R C -0.879 175.499 176.300 0.129 0.000 1.123 226 R CA 1.529 57.732 56.100 0.172 0.000 0.975 226 R CB -0.048 30.350 30.300 0.163 0.000 0.866 226 R HN 0.565 nan 8.270 nan 0.000 0.446 227 Y N -3.279 117.024 120.300 0.005 0.000 2.687 227 Y HA 0.407 4.961 4.550 0.006 0.000 0.338 227 Y C -1.845 174.057 175.900 0.004 0.000 1.189 227 Y CA -1.496 56.575 58.100 -0.049 0.000 1.097 227 Y CB 0.922 39.316 38.460 -0.111 0.000 1.342 227 Y HN -0.244 nan 8.280 nan 0.000 0.461 228 E N 1.386 121.698 120.200 0.187 0.000 2.195 228 E HA 0.830 5.184 4.350 0.007 0.000 0.271 228 E C -1.282 175.496 176.600 0.297 0.000 0.923 228 E CA -1.333 55.159 56.400 0.153 0.000 0.790 228 E CB 2.238 31.998 29.700 0.100 0.000 1.155 228 E HN 0.872 nan 8.360 nan 0.000 0.402 229 A N 3.803 126.798 122.820 0.291 0.000 2.455 229 A HA 0.613 4.937 4.320 0.007 0.000 0.300 229 A C -2.736 174.994 177.584 0.243 0.000 1.040 229 A CA -1.654 50.548 52.037 0.276 0.000 0.697 229 A CB 1.380 20.561 19.000 0.301 0.000 1.265 229 A HN 0.310 nan 8.150 nan 0.000 0.407 230 P HA 0.313 nan 4.420 nan 0.000 0.272 230 P C -0.544 176.718 177.300 -0.063 0.000 1.223 230 P CA -0.169 62.967 63.100 0.060 0.000 0.784 230 P CB 0.492 32.185 31.700 -0.012 0.000 0.923 231 R N 2.044 122.417 120.500 -0.212 0.000 2.338 231 R HA 0.515 4.859 4.340 0.007 0.000 0.317 231 R C -1.376 174.809 176.300 -0.191 0.000 0.968 231 R CA -0.620 55.393 56.100 -0.145 0.000 0.849 231 R CB 0.602 30.828 30.300 -0.123 0.000 1.128 231 R HN 0.210 nan 8.270 nan 0.000 0.448 232 V N 4.984 124.829 119.914 -0.115 0.000 2.581 232 V HA 0.317 4.441 4.120 0.007 0.000 0.303 232 V C 0.130 176.176 176.094 -0.079 0.000 1.041 232 V CA -0.927 61.309 62.300 -0.106 0.000 0.907 232 V CB 1.620 33.402 31.823 -0.068 0.000 0.994 232 V HN 1.012 nan 8.190 nan 0.000 0.442 233 N N 2.179 120.832 118.700 -0.079 0.000 2.448 233 N HA 0.330 5.074 4.740 0.007 0.000 0.274 233 N C 1.219 176.703 175.510 -0.042 0.000 1.239 233 N CA -0.141 52.874 53.050 -0.059 0.000 0.982 233 N CB 1.411 39.861 38.487 -0.062 0.000 1.199 233 N HN 0.629 nan 8.380 nan 0.000 0.576 234 G N -1.050 107.729 108.800 -0.034 0.000 2.470 234 G HA2 -0.180 3.784 3.960 0.007 0.000 0.220 234 G HA3 -0.180 3.784 3.960 0.007 0.000 0.220 234 G C 1.187 176.073 174.900 -0.024 0.000 1.121 234 G CA 0.665 45.750 45.100 -0.026 0.000 0.766 234 G HN 0.726 nan 8.290 nan 0.000 0.553 235 A N -0.356 122.447 122.820 -0.028 0.000 2.238 235 A HA 0.471 4.795 4.320 0.007 0.000 0.208 235 A C 2.006 179.575 177.584 -0.024 0.000 1.177 235 A CA 1.225 53.248 52.037 -0.024 0.000 0.804 235 A CB -0.405 18.579 19.000 -0.026 0.000 0.823 235 A HN 1.517 nan 8.150 nan 0.000 0.482 236 G N -0.853 107.930 108.800 -0.028 0.000 2.143 236 G HA2 -0.208 3.756 3.960 0.007 0.000 0.249 236 G HA3 -0.208 3.756 3.960 0.007 0.000 0.249 236 G C 0.011 174.891 174.900 -0.032 0.000 0.981 236 G CA 0.401 45.486 45.100 -0.025 0.000 0.665 236 G HN 0.388 nan 8.290 nan 0.000 0.528 237 K N 0.287 120.659 120.400 -0.048 0.000 2.138 237 K HA 0.617 4.941 4.320 0.007 0.000 0.263 237 K C 0.476 177.010 176.600 -0.109 0.000 0.965 237 K CA -0.817 55.432 56.287 -0.063 0.000 0.868 237 K CB 2.255 34.720 32.500 -0.058 0.000 1.083 237 K HN 0.076 nan 8.250 nan 0.000 0.443 238 V N 2.983 122.810 119.914 -0.145 0.000 2.521 238 V HA 0.001 4.125 4.120 0.007 0.000 0.286 238 V C 1.273 177.187 176.094 -0.300 0.000 1.034 238 V CA -0.008 62.129 62.300 -0.272 0.000 1.045 238 V CB 0.809 32.413 31.823 -0.365 0.000 0.974 238 V HN 0.665 nan 8.190 nan 0.000 0.480 239 V N 2.035 121.753 119.914 -0.326 0.000 3.477 239 V HA 0.602 4.726 4.120 0.007 0.000 0.297 239 V C 0.512 176.405 176.094 -0.335 0.000 1.433 239 V CA 0.099 62.237 62.300 -0.269 0.000 1.052 239 V CB 0.069 31.791 31.823 -0.168 0.000 0.895 239 V HN 0.801 nan 8.190 nan 0.000 0.438 240 R N -1.051 119.113 120.500 -0.561 0.000 3.400 240 R HA 0.324 4.668 4.340 0.007 0.000 0.267 240 R C -2.501 173.246 176.300 -0.920 0.000 0.924 240 R CA -0.322 55.411 56.100 -0.612 0.000 0.787 240 R CB 0.384 30.572 30.300 -0.187 0.000 1.658 240 R HN 0.352 nan 8.270 nan 0.000 0.443 241 W N 1.110 122.399 121.300 -0.019 0.000 2.957 241 W HA 0.526 5.189 4.660 0.006 0.000 0.336 241 W C -0.236 176.277 176.519 -0.010 0.000 1.087 241 W CA -0.596 56.740 57.345 -0.015 0.000 1.235 241 W CB 1.162 30.601 29.460 -0.036 0.000 1.399 241 W HN 0.143 nan 8.180 nan 0.000 0.480 242 K N 3.107 123.626 120.400 0.197 0.000 2.111 242 K HA 0.310 4.634 4.320 0.007 0.000 0.249 242 K C 0.150 176.805 176.600 0.091 0.000 1.157 242 K CA 0.019 56.374 56.287 0.113 0.000 1.048 242 K CB 0.073 32.631 32.500 0.096 0.000 1.498 242 K HN 0.498 nan 8.250 nan 0.000 0.344 243 T N -2.988 111.607 114.554 0.070 0.000 2.864 243 T HA 0.288 4.642 4.350 0.007 0.000 0.299 243 T C 0.690 175.387 174.700 -0.006 0.000 1.166 243 T CA -0.928 61.192 62.100 0.033 0.000 1.007 243 T CB 1.527 70.424 68.868 0.049 0.000 1.219 243 T HN -0.021 nan 8.240 nan 0.000 0.506 244 V N 0.206 120.125 119.914 0.009 0.000 2.672 244 V HA 0.299 4.423 4.120 0.007 0.000 0.242 244 V C 0.793 176.892 176.094 0.008 0.000 1.059 244 V CA 0.281 62.582 62.300 0.001 0.000 1.081 244 V CB -0.460 31.377 31.823 0.023 0.000 0.752 244 V HN 0.847 nan 8.190 nan 0.000 0.472 245 F N 1.908 121.818 119.950 -0.067 0.000 2.467 245 F HA 0.252 4.783 4.527 0.006 0.000 0.362 245 F C 0.496 176.236 175.800 -0.100 0.000 1.090 245 F CA -0.856 57.106 58.000 -0.063 0.000 1.202 245 F CB -0.030 38.942 39.000 -0.047 0.000 1.113 245 F HN 0.241 nan 8.300 nan 0.000 0.541 246 D N 6.792 126.639 120.400 -0.921 0.000 2.956 246 D HA -0.184 4.460 4.640 0.007 0.000 0.206 246 D C -1.730 174.283 176.300 -0.477 0.000 1.269 246 D CA 0.549 54.106 54.000 -0.739 0.000 0.694 246 D CB -0.482 39.762 40.800 -0.927 0.000 0.910 246 D HN 0.443 nan 8.370 nan 0.000 0.389 247 P HA -0.136 nan 4.420 nan 0.000 0.234 247 P C 0.518 177.776 177.300 -0.070 0.000 1.167 247 P CA 1.074 64.037 63.100 -0.228 0.000 0.763 247 P CB 0.160 31.733 31.700 -0.211 0.000 0.835 248 H N -0.753 118.284 119.070 -0.055 0.000 2.529 248 H HA 0.143 4.702 4.556 0.006 0.000 0.277 248 H C 1.170 176.461 175.328 -0.061 0.000 1.004 248 H CA -0.732 55.304 56.048 -0.020 0.000 1.167 248 H CB 0.133 29.879 29.762 -0.026 0.000 1.445 248 H HN 0.191 nan 8.280 nan 0.000 0.554 249 R N 0.974 121.415 120.500 -0.097 0.000 2.707 249 R HA 0.102 4.446 4.340 0.007 0.000 0.270 249 R C -2.104 174.085 176.300 -0.184 0.000 1.083 249 R CA -1.446 54.536 56.100 -0.197 0.000 1.182 249 R CB -0.008 29.940 30.300 -0.588 0.000 1.084 249 R HN -0.122 nan 8.270 nan 0.000 0.528 250 P HA -0.174 nan 4.420 nan 0.000 0.217 250 P C -0.455 176.471 177.300 -0.623 0.000 1.162 250 P CA 1.529 64.479 63.100 -0.251 0.000 0.901 250 P CB 0.073 31.787 31.700 0.023 0.000 0.793 251 F N -2.204 117.530 119.950 -0.360 0.000 2.771 251 F HA 0.495 5.026 4.527 0.007 0.000 0.365 251 F C -0.051 175.058 175.800 -1.152 0.000 1.169 251 F CA -1.184 56.334 58.000 -0.804 0.000 1.093 251 F CB 0.545 39.238 39.000 -0.512 0.000 1.363 251 F HN -0.226 nan 8.300 nan 0.000 0.496 252 A N 5.009 126.803 122.820 -1.710 0.000 2.990 252 A HA 0.623 4.947 4.320 0.007 0.000 0.282 252 A C -0.295 176.819 177.584 -0.784 0.000 1.688 252 A CA -0.026 51.424 52.037 -0.979 0.000 1.391 252 A CB -0.545 18.055 19.000 -0.667 0.000 1.112 252 A HN 0.782 nan 8.150 nan 0.000 0.588 253 I N 0.119 120.369 120.570 -0.532 0.000 2.841 253 I HA 0.317 4.491 4.170 0.007 0.000 0.298 253 I C -1.183 174.899 176.117 -0.058 0.000 1.304 253 I CA -0.817 60.337 61.300 -0.243 0.000 1.019 253 I CB 2.183 40.039 38.000 -0.240 0.000 1.282 253 I HN 0.465 nan 8.210 nan 0.000 0.432 254 D N 3.831 124.251 120.400 0.032 0.000 2.329 254 D HA 0.158 4.802 4.640 0.007 0.000 0.246 254 D C 0.999 177.428 176.300 0.214 0.000 1.111 254 D CA -0.295 53.754 54.000 0.082 0.000 0.941 254 D CB 1.432 42.259 40.800 0.044 0.000 1.169 254 D HN 0.562 nan 8.370 nan 0.000 0.441 255 M N 3.058 122.778 119.600 0.201 0.000 2.108 255 M HA -0.159 4.325 4.480 0.007 0.000 0.257 255 M C 1.523 177.834 176.300 0.018 0.000 1.071 255 M CA 2.124 57.528 55.300 0.175 0.000 1.093 255 M CB -0.541 32.102 32.600 0.072 0.000 1.345 255 M HN 0.511 nan 8.290 nan 0.000 0.403 256 A N -1.302 121.616 122.820 0.163 0.000 2.235 256 A HA 0.325 4.649 4.320 0.007 0.000 0.208 256 A C 1.912 179.786 177.584 0.483 0.000 1.172 256 A CA 0.871 53.103 52.037 0.326 0.000 0.786 256 A CB -1.218 18.014 19.000 0.385 0.000 0.804 256 A HN 0.614 nan 8.150 nan 0.000 0.479 257 G N -0.769 108.123 108.800 0.153 0.000 3.189 257 G HA2 0.425 4.389 3.960 0.007 0.000 0.225 257 G HA3 0.425 4.389 3.960 0.007 0.000 0.225 257 G C 0.094 174.403 174.900 -0.985 0.000 1.159 257 G CA 0.289 45.201 45.100 -0.314 0.000 0.763 257 G HN 0.609 nan 8.290 nan 0.000 0.549 258 F N -1.857 117.751 119.950 -0.570 0.000 2.662 258 F HA 0.864 5.395 4.527 0.006 0.000 0.312 258 F C -0.647 175.162 175.800 0.014 0.000 1.113 258 F CA -2.005 55.623 58.000 -0.620 0.000 0.951 258 F CB 1.364 40.222 39.000 -0.236 0.000 1.344 258 F HN 0.098 nan 8.300 nan 0.000 0.462 259 A N 1.247 124.210 122.820 0.238 0.000 2.539 259 A HA 0.836 5.160 4.320 0.007 0.000 0.296 259 A C -1.976 175.817 177.584 0.348 0.000 1.073 259 A CA -0.885 51.368 52.037 0.359 0.000 0.700 259 A CB 1.799 21.052 19.000 0.421 0.000 1.296 259 A HN 0.985 nan 8.150 nan 0.000 0.405 260 V N 1.482 121.564 119.914 0.279 0.000 2.604 260 V HA 0.341 4.465 4.120 0.007 0.000 0.305 260 V C 0.174 176.347 176.094 0.131 0.000 1.043 260 V CA -0.908 61.517 62.300 0.208 0.000 0.888 260 V CB 1.741 33.696 31.823 0.219 0.000 0.995 260 V HN 0.989 nan 8.190 nan 0.000 0.429 261 N N 2.114 120.873 118.700 0.098 0.000 2.454 261 N HA 0.048 4.792 4.740 0.007 0.000 0.260 261 N C 0.903 176.433 175.510 0.033 0.000 1.218 261 N CA -0.300 52.788 53.050 0.063 0.000 0.904 261 N CB 0.809 39.325 38.487 0.048 0.000 1.065 261 N HN 0.711 nan 8.380 nan 0.000 0.462 262 L N 4.427 125.655 121.223 0.009 0.000 2.081 262 L HA -0.152 4.192 4.340 0.007 0.000 0.212 262 L C 2.284 179.114 176.870 -0.066 0.000 1.080 262 L CA 1.779 56.583 54.840 -0.059 0.000 0.754 262 L CB -0.597 41.367 42.059 -0.159 0.000 0.893 262 L HN 0.703 nan 8.230 nan 0.000 0.433 263 R N -1.096 119.378 120.500 -0.043 0.000 2.091 263 R HA -0.211 4.133 4.340 0.007 0.000 0.238 263 R C 2.253 178.542 176.300 -0.018 0.000 1.136 263 R CA 1.920 58.003 56.100 -0.029 0.000 0.959 263 R CB -0.459 29.834 30.300 -0.012 0.000 0.856 263 R HN 0.414 nan 8.270 nan 0.000 0.437 264 L N 0.838 122.056 121.223 -0.008 0.000 2.046 264 L HA -0.153 4.191 4.340 0.007 0.000 0.208 264 L C 1.994 178.851 176.870 -0.022 0.000 1.077 264 L CA 1.557 56.392 54.840 -0.008 0.000 0.747 264 L CB -0.405 41.656 42.059 0.003 0.000 0.896 264 L HN 0.229 nan 8.230 nan 0.000 0.432 265 I N -0.733 119.825 120.570 -0.020 0.000 2.226 265 I HA -0.283 3.891 4.170 0.007 0.000 0.245 265 I C 2.455 178.546 176.117 -0.043 0.000 1.100 265 I CA 1.364 62.644 61.300 -0.033 0.000 1.374 265 I CB -0.985 37.011 38.000 -0.007 0.000 1.057 265 I HN 0.293 nan 8.210 nan 0.000 0.413 266 L N -0.356 120.849 121.223 -0.030 0.000 2.109 266 L HA -0.194 4.150 4.340 0.007 0.000 0.207 266 L C 2.569 179.430 176.870 -0.014 0.000 1.086 266 L CA 1.061 55.892 54.840 -0.015 0.000 0.760 266 L CB -0.570 41.486 42.059 -0.006 0.000 0.910 266 L HN 0.283 nan 8.230 nan 0.000 0.437 267 Q N -0.050 119.739 119.800 -0.017 0.000 2.046 267 Q HA -0.060 4.284 4.340 0.007 0.000 0.200 267 Q C 0.644 176.631 176.000 -0.021 0.000 0.975 267 Q CA 0.886 56.681 55.803 -0.013 0.000 0.836 267 Q CB 0.199 28.930 28.738 -0.010 0.000 0.896 267 Q HN 0.261 nan 8.270 nan 0.000 0.428 268 R N 1.309 121.786 120.500 -0.038 0.000 4.071 268 R HA 0.085 4.429 4.340 0.007 0.000 0.220 268 R C 1.038 177.289 176.300 -0.081 0.000 1.614 268 R CA 0.075 56.144 56.100 -0.053 0.000 1.505 268 R CB -0.242 30.017 30.300 -0.068 0.000 1.384 268 R HN 0.268 nan 8.270 nan 0.000 0.758 269 S N -0.015 115.656 115.700 -0.048 0.000 2.465 269 S HA -0.148 4.326 4.470 0.007 0.000 0.241 269 S C 1.166 175.739 174.600 -0.045 0.000 1.000 269 S CA 0.803 58.977 58.200 -0.044 0.000 0.964 269 S CB 0.150 63.356 63.200 0.010 0.000 0.763 269 S HN 0.294 nan 8.310 nan 0.000 0.512 270 Q N 0.764 120.548 119.800 -0.027 0.000 2.319 270 Q HA 0.447 4.791 4.340 0.007 0.000 0.202 270 Q C 0.461 176.456 176.000 -0.007 0.000 0.896 270 Q CA 0.439 56.278 55.803 0.059 0.000 0.942 270 Q CB 0.169 28.950 28.738 0.071 0.000 1.083 270 Q HN 0.689 nan 8.270 nan 0.000 0.510 271 A N 1.023 123.717 122.820 -0.210 0.000 2.347 271 A HA 0.485 4.809 4.320 0.007 0.000 0.287 271 A C -0.970 176.311 177.584 -0.506 0.000 1.199 271 A CA -0.005 51.883 52.037 -0.249 0.000 0.851 271 A CB -0.141 18.723 19.000 -0.226 0.000 1.118 271 A HN 0.113 nan 8.150 nan 0.000 0.525 272 Y N 0.328 120.569 120.300 -0.098 0.000 2.634 272 Y HA 0.546 5.100 4.550 0.007 0.000 0.340 272 Y C -0.167 175.644 175.900 -0.149 0.000 1.058 272 Y CA -0.878 57.160 58.100 -0.103 0.000 1.081 272 Y CB 1.468 39.937 38.460 0.015 0.000 1.295 272 Y HN 0.615 nan 8.280 nan 0.000 0.487 273 F N 1.503 121.534 119.950 0.135 0.000 2.471 273 F HA 0.188 4.719 4.527 0.006 0.000 0.353 273 F C 0.679 176.511 175.800 0.054 0.000 1.113 273 F CA -0.356 57.664 58.000 0.033 0.000 1.262 273 F CB 0.595 39.575 39.000 -0.034 0.000 1.146 273 F HN 0.182 nan 8.300 nan 0.000 0.578 274 K N 3.180 123.714 120.400 0.224 0.000 2.484 274 K HA 0.007 4.331 4.320 0.007 0.000 0.280 274 K C 0.662 177.322 176.600 0.099 0.000 1.013 274 K CA -0.316 56.048 56.287 0.128 0.000 1.029 274 K CB 0.522 33.081 32.500 0.099 0.000 0.902 274 K HN 0.688 nan 8.250 nan 0.000 0.481 275 L N 5.050 126.303 121.223 0.051 0.000 2.022 275 L HA 0.055 4.399 4.340 0.007 0.000 0.204 275 L C 0.497 177.336 176.870 -0.051 0.000 1.076 275 L CA 1.336 56.178 54.840 0.002 0.000 0.749 275 L CB -0.012 42.033 42.059 -0.023 0.000 0.903 275 L HN 0.627 nan 8.230 nan 0.000 0.439 276 R N -1.585 118.873 120.500 -0.070 0.000 2.758 276 R HA 0.510 4.854 4.340 0.007 0.000 0.265 276 R C 0.454 176.721 176.300 -0.055 0.000 1.016 276 R CA -0.245 55.798 56.100 -0.096 0.000 1.040 276 R CB 0.656 30.873 30.300 -0.138 0.000 1.152 276 R HN 0.328 nan 8.270 nan 0.000 0.503 277 G N 0.275 109.040 108.800 -0.058 0.000 2.203 277 G HA2 -0.252 3.712 3.960 0.007 0.000 0.263 277 G HA3 -0.252 3.712 3.960 0.007 0.000 0.263 277 G C 0.030 174.912 174.900 -0.030 0.000 1.012 277 G CA 0.237 45.311 45.100 -0.043 0.000 0.749 277 G HN 0.317 nan 8.290 nan 0.000 0.512 278 V N 0.747 120.651 119.914 -0.017 0.000 2.421 278 V HA 0.182 4.306 4.120 0.007 0.000 0.271 278 V C 1.132 177.232 176.094 0.009 0.000 1.031 278 V CA 0.287 62.595 62.300 0.013 0.000 1.032 278 V CB 1.067 32.908 31.823 0.029 0.000 1.009 278 V HN 0.505 nan 8.190 nan 0.000 0.477 279 K N 4.575 124.968 120.400 -0.011 0.000 2.412 279 K HA 0.293 4.617 4.320 0.007 0.000 0.281 279 K C 0.843 177.509 176.600 0.111 0.000 1.027 279 K CA -0.049 56.208 56.287 -0.049 0.000 0.989 279 K CB 0.541 32.847 32.500 -0.323 0.000 0.935 279 K HN 0.876 nan 8.250 nan 0.000 0.475 280 G N 2.412 111.274 108.800 0.105 0.000 2.178 280 G HA2 0.231 4.195 3.960 0.007 0.000 0.244 280 G HA3 0.231 4.195 3.960 0.007 0.000 0.244 280 G C 0.892 175.967 174.900 0.292 0.000 1.213 280 G CA 0.222 45.391 45.100 0.115 0.000 0.912 280 G HN 1.064 nan 8.290 nan 0.000 0.474 281 G N 1.588 110.492 108.800 0.173 0.000 2.162 281 G HA2 -0.310 3.654 3.960 0.007 0.000 0.260 281 G HA3 -0.310 3.654 3.960 0.007 0.000 0.260 281 G C 0.609 175.623 174.900 0.191 0.000 0.976 281 G CA 0.955 46.169 45.100 0.190 0.000 0.655 281 G HN 0.777 nan 8.290 nan 0.000 0.533 282 Y N -0.401 119.952 120.300 0.088 0.000 2.481 282 Y HA 0.330 4.884 4.550 0.007 0.000 0.247 282 Y C 2.332 178.267 175.900 0.059 0.000 1.151 282 Y CA 0.703 58.843 58.100 0.066 0.000 1.238 282 Y CB 0.243 38.740 38.460 0.063 0.000 1.179 282 Y HN 0.424 nan 8.280 nan 0.000 0.524 283 Q N 0.584 120.493 119.800 0.181 0.000 2.119 283 Q HA -0.198 4.146 4.340 0.007 0.000 0.201 283 Q C 1.288 177.421 176.000 0.223 0.000 0.972 283 Q CA 1.784 57.695 55.803 0.179 0.000 0.847 283 Q CB 0.312 29.116 28.738 0.111 0.000 0.903 283 Q HN 0.390 nan 8.270 nan 0.000 0.433 284 E N -0.118 120.173 120.200 0.152 0.000 2.085 284 E HA -0.150 4.204 4.350 0.007 0.000 0.194 284 E C 2.049 178.588 176.600 -0.103 0.000 0.994 284 E CA 1.592 58.061 56.400 0.115 0.000 0.801 284 E CB -0.128 29.601 29.700 0.047 0.000 0.743 284 E HN 0.175 nan 8.360 nan 0.000 0.453 285 S N 0.221 115.888 115.700 -0.056 0.000 2.382 285 S HA -0.197 4.277 4.470 0.007 0.000 0.228 285 S C 2.065 176.657 174.600 -0.012 0.000 1.027 285 S CA 1.209 59.409 58.200 -0.000 0.000 0.991 285 S CB -0.479 62.773 63.200 0.087 0.000 0.823 285 S HN 0.467 nan 8.310 nan 0.000 0.469 286 S N 1.541 117.266 115.700 0.042 0.000 2.400 286 S HA -0.104 4.370 4.470 0.007 0.000 0.232 286 S C 1.774 176.330 174.600 -0.073 0.000 1.025 286 S CA 1.222 59.443 58.200 0.036 0.000 0.993 286 S CB -0.407 62.850 63.200 0.096 0.000 0.808 286 S HN 0.388 nan 8.310 nan 0.000 0.478 287 L N 0.771 121.878 121.223 -0.194 0.000 2.130 287 L HA 0.399 4.743 4.340 0.007 0.000 0.200 287 L C 2.278 178.917 176.870 -0.385 0.000 1.075 287 L CA 1.122 55.738 54.840 -0.374 0.000 0.768 287 L CB -0.578 41.025 42.059 -0.760 0.000 0.933 287 L HN 0.296 nan 8.230 nan 0.000 0.451 288 L N 0.424 121.318 121.223 -0.548 0.000 2.127 288 L HA -0.214 4.130 4.340 0.007 0.000 0.211 288 L C 2.803 179.307 176.870 -0.609 0.000 1.089 288 L CA 1.780 56.128 54.840 -0.821 0.000 0.757 288 L CB -0.742 40.357 42.059 -1.600 0.000 0.899 288 L HN 0.433 nan 8.230 nan 0.000 0.434 289 R N 0.439 120.771 120.500 -0.280 0.000 2.193 289 R HA -0.156 4.188 4.340 0.007 0.000 0.229 289 R C 1.432 177.732 176.300 -0.000 0.000 1.110 289 R CA 1.396 57.535 56.100 0.065 0.000 0.988 289 R CB -0.399 29.997 30.300 0.159 0.000 0.871 289 R HN 0.444 nan 8.270 nan 0.000 0.458 290 E N 0.576 120.727 120.200 -0.082 0.000 2.478 290 E HA 0.080 4.434 4.350 0.007 0.000 0.194 290 E C 1.577 178.130 176.600 -0.078 0.000 1.045 290 E CA 0.254 56.615 56.400 -0.064 0.000 0.868 290 E CB 0.295 29.948 29.700 -0.078 0.000 0.885 290 E HN 0.404 nan 8.360 nan 0.000 0.505 291 L N -0.452 120.699 121.223 -0.121 0.000 2.467 291 L HA 0.251 4.595 4.340 0.007 0.000 0.213 291 L C 0.651 177.487 176.870 -0.056 0.000 1.053 291 L CA 0.061 54.839 54.840 -0.103 0.000 0.847 291 L CB 0.888 42.857 42.059 -0.150 0.000 1.075 291 L HN -0.084 nan 8.230 nan 0.000 0.479 292 V N -1.199 118.691 119.914 -0.040 0.000 3.279 292 V HA 0.416 4.540 4.120 0.007 0.000 0.296 292 V C -1.158 175.050 176.094 0.189 0.000 1.470 292 V CA -0.393 61.936 62.300 0.049 0.000 1.065 292 V CB 2.471 34.315 31.823 0.036 0.000 1.124 292 V HN 0.302 nan 8.190 nan 0.000 0.461 293 T N 0.295 114.958 114.554 0.181 0.000 2.948 293 T HA 0.497 4.851 4.350 0.007 0.000 0.285 293 T C 0.767 175.585 174.700 0.198 0.000 1.019 293 T CA -0.100 62.116 62.100 0.194 0.000 1.013 293 T CB 1.433 70.353 68.868 0.087 0.000 1.117 293 T HN 0.633 nan 8.240 nan 0.000 0.533 294 L N 1.343 122.613 121.223 0.078 0.000 2.042 294 L HA -0.018 4.326 4.340 0.007 0.000 0.210 294 L C 2.422 179.296 176.870 0.007 0.000 1.076 294 L CA 1.920 56.763 54.840 0.005 0.000 0.749 294 L CB -1.246 40.736 42.059 -0.128 0.000 0.893 294 L HN 0.899 nan 8.230 nan 0.000 0.432 295 N N -0.898 117.802 118.700 0.001 0.000 2.364 295 N HA -0.176 4.568 4.740 0.007 0.000 0.183 295 N C 1.005 176.525 175.510 0.017 0.000 1.022 295 N CA 1.191 54.238 53.050 -0.005 0.000 0.883 295 N CB -0.038 38.445 38.487 -0.006 0.000 0.965 295 N HN 0.324 nan 8.380 nan 0.000 0.438 296 D N -0.526 119.902 120.400 0.048 0.000 2.349 296 D HA 0.118 4.762 4.640 0.007 0.000 0.214 296 D C -0.096 176.244 176.300 0.067 0.000 1.063 296 D CA -0.005 54.026 54.000 0.052 0.000 0.847 296 D CB 0.176 41.010 40.800 0.055 0.000 0.933 296 D HN 0.299 nan 8.370 nan 0.000 0.513 297 L N 1.026 122.298 121.223 0.081 0.000 2.439 297 L HA 0.169 4.513 4.340 0.007 0.000 0.269 297 L C 0.456 177.364 176.870 0.063 0.000 1.179 297 L CA 0.172 55.069 54.840 0.096 0.000 0.828 297 L CB 0.614 42.746 42.059 0.121 0.000 1.106 297 L HN -0.210 nan 8.230 nan 0.000 0.467 298 E N 4.107 124.357 120.200 0.084 0.000 2.101 298 E HA 0.250 4.604 4.350 0.007 0.000 0.260 298 E C -2.358 174.303 176.600 0.103 0.000 0.897 298 E CA -1.871 54.577 56.400 0.080 0.000 0.744 298 E CB 1.034 30.789 29.700 0.093 0.000 1.140 298 E HN 0.314 nan 8.360 nan 0.000 0.419 299 P HA 0.039 nan 4.420 nan 0.000 0.271 299 P C -0.604 176.766 177.300 0.117 0.000 1.226 299 P CA -0.153 62.998 63.100 0.086 0.000 0.765 299 P CB 1.084 32.801 31.700 0.028 0.000 0.835 300 K N 1.977 122.495 120.400 0.197 0.000 2.307 300 K HA 0.620 4.944 4.320 0.007 0.000 0.239 300 K C 0.074 176.739 176.600 0.107 0.000 1.083 300 K CA -0.985 55.400 56.287 0.163 0.000 0.913 300 K CB 0.348 32.998 32.500 0.250 0.000 1.322 300 K HN 0.468 nan 8.250 nan 0.000 0.514 301 A N 0.130 122.953 122.820 0.005 0.000 2.475 301 A HA 0.021 4.345 4.320 0.007 0.000 0.295 301 A C 0.488 178.050 177.584 -0.036 0.000 1.457 301 A CA 1.286 53.291 52.037 -0.053 0.000 0.734 301 A CB -2.328 16.645 19.000 -0.045 0.000 1.118 301 A HN 1.694 nan 8.150 nan 0.000 0.400 302 A N -0.256 122.544 122.820 -0.034 0.000 2.610 302 A HA 0.006 4.330 4.320 0.007 0.000 0.299 302 A C 1.080 178.655 177.584 -0.015 0.000 1.487 302 A CA 1.624 53.644 52.037 -0.028 0.000 0.743 302 A CB -2.059 16.917 19.000 -0.041 0.000 1.070 302 A HN 2.689 nan 8.150 nan 0.000 0.439 303 N N -2.795 115.906 118.700 0.001 0.000 2.740 303 N HA -0.215 4.529 4.740 0.007 0.000 0.248 303 N C 0.293 175.809 175.510 0.009 0.000 1.062 303 N CA 1.984 55.037 53.050 0.006 0.000 0.704 303 N CB -2.228 36.256 38.487 -0.005 0.000 0.968 303 N HN 1.897 nan 8.380 nan 0.000 0.547 304 C N -2.248 117.068 119.300 0.026 0.000 4.424 304 C HA -0.166 4.298 4.460 0.007 0.000 0.304 304 C C 1.527 176.513 174.990 -0.008 0.000 1.344 304 C CA 1.164 60.203 59.018 0.034 0.000 2.033 304 C CB -2.840 24.931 27.740 0.051 0.000 1.264 304 C HN 0.826 nan 8.230 nan 0.000 0.750 305 T N -4.490 110.039 114.554 -0.042 0.000 3.043 305 T HA 0.271 4.625 4.350 0.007 0.000 0.272 305 T C 0.113 174.729 174.700 -0.140 0.000 0.990 305 T CA 0.056 62.111 62.100 -0.074 0.000 0.897 305 T CB 0.535 69.376 68.868 -0.045 0.000 1.111 305 T HN 0.660 nan 8.240 nan 0.000 0.529 306 K N 0.916 121.227 120.400 -0.149 0.000 2.328 306 K HA 0.625 4.949 4.320 0.007 0.000 0.246 306 K C -1.206 175.233 176.600 -0.270 0.000 0.955 306 K CA -1.088 55.083 56.287 -0.194 0.000 0.817 306 K CB 1.973 34.387 32.500 -0.143 0.000 1.208 306 K HN 0.013 nan 8.250 nan 0.000 0.432 307 I N 4.042 124.402 120.570 -0.351 0.000 2.312 307 I HA 0.160 4.334 4.170 0.007 0.000 0.290 307 I C 0.523 176.239 176.117 -0.669 0.000 1.008 307 I CA -0.062 60.925 61.300 -0.522 0.000 1.226 307 I CB 0.827 38.469 38.000 -0.597 0.000 1.371 307 I HN 0.619 nan 8.210 nan 0.000 0.468 308 L N 6.395 127.204 121.223 -0.690 0.000 2.858 308 L HA 0.361 4.705 4.340 0.007 0.000 0.251 308 L C 0.127 176.526 176.870 -0.784 0.000 1.149 308 L CA 0.116 54.550 54.840 -0.677 0.000 0.955 308 L CB 1.007 42.779 42.059 -0.478 0.000 1.289 308 L HN 0.373 nan 8.230 nan 0.000 0.542 309 V N -0.511 118.848 119.914 -0.924 0.000 2.932 309 V HA 0.509 4.633 4.120 0.007 0.000 0.307 309 V C -1.854 173.927 176.094 -0.523 0.000 1.147 309 V CA -0.304 61.715 62.300 -0.467 0.000 0.951 309 V CB 2.713 34.500 31.823 -0.060 0.000 1.031 309 V HN 0.137 nan 8.190 nan 0.000 0.426 310 W N 4.849 126.096 121.300 -0.088 0.000 2.739 310 W HA 0.402 5.065 4.660 0.006 0.000 0.331 310 W C -0.225 176.335 176.519 0.069 0.000 1.049 310 W CA -0.712 56.619 57.345 -0.024 0.000 1.234 310 W CB 1.526 31.011 29.460 0.042 0.000 1.404 310 W HN 0.699 nan 8.180 nan 0.000 0.477 311 H N 3.319 122.572 119.070 0.304 0.000 2.799 311 H HA 0.082 4.642 4.556 0.007 0.000 0.225 311 H C 0.270 175.792 175.328 0.323 0.000 1.904 311 H CA 0.457 56.655 56.048 0.249 0.000 1.344 311 H CB 0.026 29.910 29.762 0.203 0.000 1.744 311 H HN 0.237 nan 8.280 nan 0.000 0.542 312 T N 1.265 115.946 114.554 0.212 0.000 2.913 312 T HA 0.368 4.722 4.350 0.007 0.000 0.297 312 T C 0.337 175.028 174.700 -0.015 0.000 1.029 312 T CA -0.951 61.226 62.100 0.129 0.000 1.104 312 T CB 1.446 70.364 68.868 0.084 0.000 0.964 312 T HN 0.330 nan 8.240 nan 0.000 0.532 313 R N 1.881 122.380 120.500 -0.002 0.000 2.534 313 R HA 0.504 4.848 4.340 0.007 0.000 0.301 313 R C -0.481 175.811 176.300 -0.013 0.000 0.961 313 R CA -0.778 55.317 56.100 -0.009 0.000 0.871 313 R CB 1.220 31.538 30.300 0.031 0.000 1.170 313 R HN 0.731 nan 8.270 nan 0.000 0.446 314 T N 2.434 116.984 114.554 -0.007 0.000 2.806 314 T HA 0.218 4.572 4.350 0.007 0.000 0.290 314 T C 0.220 174.919 174.700 -0.003 0.000 0.966 314 T CA -0.552 61.543 62.100 -0.009 0.000 1.060 314 T CB 1.123 69.986 68.868 -0.007 0.000 0.927 314 T HN 0.269 nan 8.240 nan 0.000 0.485 315 E N 1.930 122.124 120.200 -0.009 0.000 2.390 315 E HA 0.105 4.459 4.350 0.007 0.000 0.261 315 E C 0.196 176.796 176.600 -0.001 0.000 1.076 315 E CA -0.405 55.992 56.400 -0.005 0.000 0.905 315 E CB 0.942 30.635 29.700 -0.012 0.000 0.984 315 E HN 0.409 nan 8.360 nan 0.000 0.427 316 K N 3.104 123.506 120.400 0.005 0.000 2.412 316 K HA 0.125 4.449 4.320 0.007 0.000 0.281 316 K C -2.281 174.319 176.600 -0.000 0.000 1.027 316 K CA -1.314 54.977 56.287 0.007 0.000 0.989 316 K CB 0.279 32.787 32.500 0.014 0.000 0.935 316 K HN 0.132 nan 8.250 nan 0.000 0.475 317 P HA 0.019 nan 4.420 nan 0.000 0.271 317 P C -1.201 176.097 177.300 -0.002 0.000 1.216 317 P CA -0.509 62.588 63.100 -0.005 0.000 0.776 317 P CB 0.833 32.529 31.700 -0.006 0.000 0.881 318 V N 4.585 124.496 119.914 -0.005 0.000 2.408 318 V HA 0.095 4.219 4.120 0.007 0.000 0.267 318 V C 1.006 177.097 176.094 -0.005 0.000 1.047 318 V CA 0.234 62.531 62.300 -0.006 0.000 0.937 318 V CB 0.201 32.018 31.823 -0.010 0.000 0.999 318 V HN 0.466 nan 8.190 nan 0.000 0.472 319 L N 5.339 126.561 121.223 -0.001 0.000 3.066 319 L HA 0.121 4.465 4.340 0.007 0.000 0.265 319 L C 1.792 178.661 176.870 -0.001 0.000 1.232 319 L CA -0.041 54.801 54.840 0.003 0.000 1.031 319 L CB 0.632 42.698 42.059 0.011 0.000 1.379 319 L HN 0.700 nan 8.230 nan 0.000 0.563 320 V N -3.005 116.903 119.914 -0.010 0.000 2.546 320 V HA -0.218 3.906 4.120 0.007 0.000 0.254 320 V C 1.736 177.814 176.094 -0.028 0.000 1.076 320 V CA 1.820 64.110 62.300 -0.016 0.000 1.087 320 V CB -0.543 31.268 31.823 -0.020 0.000 0.674 320 V HN 0.538 nan 8.190 nan 0.000 0.470 321 N N 0.284 118.957 118.700 -0.045 0.000 2.461 321 N HA -0.002 4.742 4.740 0.007 0.000 0.188 321 N C 1.587 177.055 175.510 -0.070 0.000 1.134 321 N CA 0.652 53.647 53.050 -0.090 0.000 0.878 321 N CB -0.060 38.338 38.487 -0.148 0.000 0.972 321 N HN 0.619 nan 8.380 nan 0.000 0.456 322 E N 0.405 120.608 120.200 0.004 0.000 2.285 322 E HA 0.048 4.402 4.350 0.007 0.000 0.194 322 E C 1.215 177.859 176.600 0.072 0.000 0.997 322 E CA 0.263 56.709 56.400 0.076 0.000 0.845 322 E CB -0.021 29.721 29.700 0.069 0.000 0.782 322 E HN 0.317 nan 8.360 nan 0.000 0.491 323 G N 1.363 110.180 108.800 0.029 0.000 2.750 323 G HA2 -0.344 3.620 3.960 0.007 0.000 0.228 323 G HA3 -0.344 3.620 3.960 0.007 0.000 0.228 323 G C 0.391 175.310 174.900 0.031 0.000 1.367 323 G CA 0.223 45.339 45.100 0.028 0.000 0.871 323 G HN 0.209 nan 8.290 nan 0.000 0.560 324 K N -0.157 120.259 120.400 0.027 0.000 2.305 324 K HA 0.085 4.409 4.320 0.007 0.000 0.199 324 K C 2.241 178.857 176.600 0.027 0.000 1.047 324 K CA 1.346 57.647 56.287 0.023 0.000 0.976 324 K CB 0.090 32.600 32.500 0.016 0.000 0.765 324 K HN 0.434 nan 8.250 nan 0.000 0.474 325 K N 0.172 120.594 120.400 0.036 0.000 2.361 325 K HA 0.102 4.426 4.320 0.007 0.000 0.194 325 K C 0.186 176.812 176.600 0.043 0.000 1.032 325 K CA 0.259 56.567 56.287 0.035 0.000 1.048 325 K CB 0.947 33.469 32.500 0.037 0.000 0.842 325 K HN 0.210 nan 8.250 nan 0.000 0.526 326 G N 1.279 110.118 108.800 0.065 0.000 2.999 326 G HA2 -0.258 3.706 3.960 0.007 0.000 0.686 326 G HA3 -0.258 3.706 3.960 0.007 0.000 0.686 326 G C -0.361 174.618 174.900 0.131 0.000 1.057 326 G CA -0.596 44.553 45.100 0.082 0.000 0.784 326 G HN 0.169 nan 8.290 nan 0.000 0.575 327 F N 2.220 122.167 119.950 -0.005 0.000 2.315 327 F HA 0.308 4.839 4.527 0.007 0.000 0.284 327 F C 2.122 177.918 175.800 -0.006 0.000 1.049 327 F CA 1.821 59.818 58.000 -0.005 0.000 1.323 327 F CB -0.103 38.894 39.000 -0.005 0.000 1.113 327 F HN 0.919 nan 8.300 nan 0.000 0.544 328 T N -0.705 113.869 114.554 0.035 0.000 2.788 328 T HA 0.114 4.468 4.350 0.007 0.000 0.287 328 T C -0.284 174.368 174.700 -0.081 0.000 1.007 328 T CA -0.734 61.323 62.100 -0.072 0.000 1.005 328 T CB 0.783 69.676 68.868 0.041 0.000 1.012 328 T HN 0.102 nan 8.240 nan 0.000 0.530 329 D N 1.786 122.136 120.400 -0.084 0.000 2.339 329 D HA 0.206 4.850 4.640 0.007 0.000 0.256 329 D C -0.965 175.314 176.300 -0.035 0.000 1.214 329 D CA -2.372 51.589 54.000 -0.065 0.000 0.877 329 D CB 1.259 42.019 40.800 -0.066 0.000 1.111 329 D HN 0.301 nan 8.370 nan 0.000 0.478 330 P HA -0.114 nan 4.420 nan 0.000 0.230 330 P C 0.939 178.227 177.300 -0.019 0.000 1.158 330 P CA 0.556 63.646 63.100 -0.017 0.000 0.769 330 P CB 0.210 31.902 31.700 -0.013 0.000 0.807 331 S N -1.126 114.560 115.700 -0.024 0.000 2.470 331 S HA 0.024 4.498 4.470 0.007 0.000 0.225 331 S C 0.988 175.575 174.600 -0.022 0.000 1.006 331 S CA -0.089 58.098 58.200 -0.022 0.000 0.934 331 S CB -1.104 62.082 63.200 -0.024 0.000 0.778 331 S HN -0.086 nan 8.310 nan 0.000 0.517 332 V N 3.100 123.000 119.914 -0.023 0.000 2.446 332 V HA 0.209 4.333 4.120 0.007 0.000 0.276 332 V C 0.415 176.498 176.094 -0.019 0.000 1.030 332 V CA -0.294 61.993 62.300 -0.021 0.000 1.033 332 V CB 0.460 32.270 31.823 -0.021 0.000 0.993 332 V HN 0.489 nan 8.190 nan 0.000 0.477 333 E N 5.445 125.633 120.200 -0.019 0.000 2.257 333 E HA 0.417 4.771 4.350 0.007 0.000 0.278 333 E C -0.286 176.302 176.600 -0.021 0.000 1.049 333 E CA -0.316 56.072 56.400 -0.022 0.000 0.876 333 E CB 0.711 30.397 29.700 -0.024 0.000 1.035 333 E HN 0.734 nan 8.360 nan 0.000 0.419 334 I N 0.000 120.557 120.570 -0.022 0.000 2.984 334 I HA 0.000 4.174 4.170 0.007 0.000 0.288 334 I CA 0.000 61.288 61.300 -0.021 0.000 1.566 334 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 334 I HN 0.000 nan 8.210 nan 0.000 0.494