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 1s59_1_A DATA FIRST_RESID 79 DATA SEQUENCE SMEDVEETYI MVKPDGIQRG LVGEIISRFE KKGFKLIGLK MFQCPKELAE DATA SEQUENCE EHYKDLSAKS FFPNLIEYIT SGPVVCMAWE GVGVVASARK LIGKTDPLQA DATA SEQUENCE EPGTIRGDLA VQTGRNIVHG SDSPENGKRE IGLWFKEGEL CKWDSALATW DATA SEQUENCE LRE 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 79 S HA 0.000 nan 4.470 nan 0.000 0.327 79 S C 0.000 174.586 174.600 -0.023 0.000 1.055 79 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 79 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 80 M N 4.318 123.908 119.600 -0.017 0.000 3.176 80 M HA 0.324 4.804 4.480 0.000 0.000 0.284 80 M C -0.343 175.953 176.300 -0.007 0.000 1.392 80 M CA 0.187 55.479 55.300 -0.012 0.000 1.520 80 M CB 0.024 32.617 32.600 -0.011 0.000 1.100 80 M HN 0.495 nan 8.290 nan 0.000 0.555 81 E N 1.766 121.963 120.200 -0.005 0.000 2.222 81 E HA 0.217 4.567 4.350 0.000 0.000 0.267 81 E C -1.002 175.602 176.600 0.006 0.000 0.884 81 E CA -0.975 55.427 56.400 0.004 0.000 0.764 81 E CB 1.853 31.557 29.700 0.008 0.000 1.169 81 E HN 0.424 nan 8.360 nan 0.000 0.413 82 D N 1.809 122.215 120.400 0.009 0.000 2.312 82 D HA 0.078 4.718 4.640 0.000 0.000 0.252 82 D C -0.197 176.113 176.300 0.016 0.000 1.150 82 D CA -0.418 53.587 54.000 0.008 0.000 0.870 82 D CB 1.206 42.010 40.800 0.007 0.000 1.153 82 D HN -0.003 nan 8.370 nan 0.000 0.457 83 V N 3.606 123.527 119.914 0.011 0.000 2.432 83 V HA 0.144 4.264 4.120 0.000 0.000 0.271 83 V C 0.798 176.897 176.094 0.008 0.000 1.046 83 V CA -0.422 61.888 62.300 0.017 0.000 0.945 83 V CB 0.404 32.231 31.823 0.006 0.000 0.992 83 V HN 0.623 nan 8.190 nan 0.000 0.471 84 E N 4.581 124.786 120.200 0.009 0.000 2.259 84 E HA 0.729 5.079 4.350 0.000 0.000 0.257 84 E C -1.045 175.545 176.600 -0.017 0.000 0.998 84 E CA -1.048 55.350 56.400 -0.004 0.000 0.866 84 E CB 2.044 31.742 29.700 -0.005 0.000 1.220 84 E HN 0.670 nan 8.360 nan 0.000 0.415 85 E N -0.011 120.180 120.200 -0.015 0.000 2.288 85 E HA 0.416 4.766 4.350 0.000 0.000 0.268 85 E C -1.166 175.431 176.600 -0.005 0.000 0.885 85 E CA -0.942 55.448 56.400 -0.017 0.000 0.767 85 E CB 2.352 32.044 29.700 -0.013 0.000 1.220 85 E HN 0.434 nan 8.360 nan 0.000 0.427 86 T N 0.933 115.482 114.554 -0.008 0.000 2.900 86 T HA 0.293 4.643 4.350 0.000 0.000 0.295 86 T C -1.885 172.863 174.700 0.079 0.000 1.044 86 T CA -0.587 61.517 62.100 0.007 0.000 0.995 86 T CB 0.706 69.510 68.868 -0.107 0.000 1.072 86 T HN 0.449 nan 8.240 nan 0.000 0.473 87 Y N 5.576 125.886 120.300 0.017 0.000 2.383 87 Y HA 0.668 5.218 4.550 -0.000 0.000 0.344 87 Y C -0.755 175.134 175.900 -0.019 0.000 0.986 87 Y CA -1.081 57.058 58.100 0.064 0.000 1.175 87 Y CB 0.260 38.799 38.460 0.132 0.000 1.152 87 Y HN 0.517 nan 8.280 nan 0.000 0.511 88 I N 8.593 128.825 120.570 -0.563 0.000 2.436 88 I HA 0.399 4.569 4.170 0.000 0.000 0.289 88 I C -0.616 175.082 176.117 -0.699 0.000 1.010 88 I CA -0.809 60.164 61.300 -0.545 0.000 1.098 88 I CB 1.778 39.506 38.000 -0.454 0.000 1.266 88 I HN 0.650 nan 8.210 nan 0.000 0.434 89 M N 6.813 126.067 119.600 -0.577 0.000 2.395 89 M HA 0.539 5.020 4.480 0.000 0.000 0.307 89 M C -1.748 174.451 176.300 -0.168 0.000 1.091 89 M CA -0.663 54.356 55.300 -0.467 0.000 0.919 89 M CB 2.287 34.517 32.600 -0.616 0.000 1.662 89 M HN 0.274 nan 8.290 nan 0.000 0.440 90 V N 5.449 125.300 119.914 -0.105 0.000 2.368 90 V HA 0.289 4.409 4.120 0.000 0.000 0.266 90 V C 0.159 176.238 176.094 -0.025 0.000 1.045 90 V CA -0.590 61.700 62.300 -0.017 0.000 0.899 90 V CB 0.704 32.538 31.823 0.019 0.000 1.006 90 V HN 0.867 nan 8.190 nan 0.000 0.470 91 K N 5.621 126.024 120.400 0.005 0.000 2.234 91 K HA 0.132 4.452 4.320 0.000 0.000 0.251 91 K C -1.524 175.062 176.600 -0.024 0.000 1.011 91 K CA -1.110 55.153 56.287 -0.041 0.000 0.889 91 K CB 0.126 32.634 32.500 0.013 0.000 1.011 91 K HN 0.271 nan 8.250 nan 0.000 0.505 92 P HA -0.244 nan 4.420 nan 0.000 0.216 92 P C 0.543 177.890 177.300 0.079 0.000 1.150 92 P CA 1.549 64.641 63.100 -0.014 0.000 0.843 92 P CB 0.040 31.704 31.700 -0.061 0.000 0.787 93 D N -1.259 119.245 120.400 0.174 0.000 2.224 93 D HA -0.073 4.567 4.640 0.000 0.000 0.205 93 D C 2.179 178.540 176.300 0.102 0.000 0.965 93 D CA 1.435 55.532 54.000 0.162 0.000 0.852 93 D CB -1.484 39.446 40.800 0.216 0.000 0.947 93 D HN 0.146 nan 8.370 nan 0.000 0.494 94 G N 1.030 109.887 108.800 0.094 0.000 2.421 94 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 94 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 94 G C 1.657 176.590 174.900 0.056 0.000 1.171 94 G CA 0.924 46.066 45.100 0.070 0.000 0.775 94 G HN 0.213 nan 8.290 nan 0.000 0.543 95 I N 0.586 121.187 120.570 0.051 0.000 2.113 95 I HA -0.159 4.011 4.170 0.000 0.000 0.238 95 I C 2.876 179.018 176.117 0.041 0.000 1.070 95 I CA 1.021 62.347 61.300 0.042 0.000 1.332 95 I CB -0.563 37.459 38.000 0.035 0.000 1.044 95 I HN 0.087 nan 8.210 nan 0.000 0.402 96 Q N 0.438 120.266 119.800 0.045 0.000 2.173 96 Q HA -0.192 4.148 4.340 0.000 0.000 0.208 96 Q C 1.995 178.016 176.000 0.036 0.000 0.989 96 Q CA 1.509 57.337 55.803 0.041 0.000 0.872 96 Q CB -0.352 28.416 28.738 0.050 0.000 0.909 96 Q HN 0.527 nan 8.270 nan 0.000 0.420 97 R N -0.519 120.005 120.500 0.040 0.000 2.391 97 R HA 0.145 4.485 4.340 0.000 0.000 0.249 97 R C 0.632 176.950 176.300 0.031 0.000 0.957 97 R CA 0.442 56.562 56.100 0.034 0.000 1.093 97 R CB 0.169 30.490 30.300 0.035 0.000 1.156 97 R HN 0.290 nan 8.270 nan 0.000 0.526 98 G N 1.688 110.507 108.800 0.033 0.000 2.356 98 G HA2 -0.253 3.707 3.960 0.000 0.000 0.296 98 G HA3 -0.253 3.707 3.960 0.000 0.000 0.296 98 G C 0.395 175.316 174.900 0.034 0.000 1.022 98 G CA 0.139 45.258 45.100 0.032 0.000 0.961 98 G HN 0.376 nan 8.290 nan 0.000 0.510 99 L N -0.631 120.616 121.223 0.040 0.000 2.769 99 L HA 0.155 4.495 4.340 0.000 0.000 0.240 99 L C 2.410 179.313 176.870 0.056 0.000 1.163 99 L CA -0.329 54.537 54.840 0.043 0.000 0.962 99 L CB 0.366 42.450 42.059 0.042 0.000 1.258 99 L HN 0.219 nan 8.230 nan 0.000 0.513 100 V N 0.733 120.682 119.914 0.058 0.000 2.261 100 V HA -0.228 3.892 4.120 0.000 0.000 0.246 100 V C 2.601 178.748 176.094 0.088 0.000 1.047 100 V CA 2.426 64.770 62.300 0.073 0.000 1.015 100 V CB -0.942 30.920 31.823 0.066 0.000 0.642 100 V HN 0.599 nan 8.190 nan 0.000 0.446 101 G N -0.892 107.952 108.800 0.073 0.000 2.480 101 G HA2 -0.346 3.614 3.960 0.000 0.000 0.216 101 G HA3 -0.346 3.614 3.960 0.000 0.000 0.216 101 G C 1.492 176.441 174.900 0.081 0.000 1.200 101 G CA 1.130 46.277 45.100 0.078 0.000 0.782 101 G HN 0.556 nan 8.290 nan 0.000 0.554 102 E N -0.033 120.201 120.200 0.057 0.000 2.086 102 E HA -0.193 4.157 4.350 0.000 0.000 0.200 102 E C 2.519 179.145 176.600 0.044 0.000 1.012 102 E CA 1.373 57.796 56.400 0.038 0.000 0.812 102 E CB -0.239 29.474 29.700 0.022 0.000 0.743 102 E HN 0.555 nan 8.360 nan 0.000 0.453 103 I N 0.516 121.130 120.570 0.072 0.000 2.163 103 I HA -0.304 3.866 4.170 0.000 0.000 0.243 103 I C 2.401 178.639 176.117 0.203 0.000 1.085 103 I CA 1.075 62.439 61.300 0.107 0.000 1.347 103 I CB -0.278 37.807 38.000 0.141 0.000 1.044 103 I HN 0.237 nan 8.210 nan 0.000 0.408 104 I N 0.171 120.888 120.570 0.245 0.000 2.208 104 I HA -0.302 3.868 4.170 0.000 0.000 0.245 104 I C 2.570 178.877 176.117 0.317 0.000 1.097 104 I CA 1.389 62.916 61.300 0.378 0.000 1.363 104 I CB -0.347 37.839 38.000 0.309 0.000 1.051 104 I HN 0.171 nan 8.210 nan 0.000 0.413 105 S N 0.278 116.082 115.700 0.173 0.000 2.419 105 S HA -0.113 4.357 4.470 0.000 0.000 0.233 105 S C 1.993 176.610 174.600 0.027 0.000 1.016 105 S CA 0.919 59.187 58.200 0.113 0.000 0.974 105 S CB -0.232 63.006 63.200 0.064 0.000 0.786 105 S HN 0.370 nan 8.310 nan 0.000 0.492 106 R N 0.117 120.573 120.500 -0.074 0.000 2.073 106 R HA -0.047 4.294 4.340 0.000 0.000 0.234 106 R C 1.837 177.910 176.300 -0.378 0.000 1.134 106 R CA 1.384 57.317 56.100 -0.279 0.000 0.952 106 R CB -0.550 29.468 30.300 -0.470 0.000 0.850 106 R HN 0.423 nan 8.270 nan 0.000 0.433 107 F N 1.113 120.929 119.950 -0.224 0.000 2.206 107 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 107 F C 2.402 178.120 175.800 -0.137 0.000 1.090 107 F CA 0.904 58.647 58.000 -0.428 0.000 1.323 107 F CB -0.314 37.843 39.000 -1.405 0.000 1.028 107 F HN 0.034 nan 8.300 nan 0.000 0.492 108 E N 0.490 120.848 120.200 0.263 0.000 2.051 108 E HA -0.216 4.134 4.350 0.000 0.000 0.192 108 E C 2.067 178.780 176.600 0.189 0.000 0.991 108 E CA 1.278 57.906 56.400 0.380 0.000 0.799 108 E CB -0.121 29.788 29.700 0.349 0.000 0.748 108 E HN 0.396 nan 8.360 nan 0.000 0.449 109 K N 0.596 121.047 120.400 0.084 0.000 2.217 109 K HA -0.137 4.183 4.320 0.000 0.000 0.202 109 K C 2.074 178.658 176.600 -0.027 0.000 1.051 109 K CA 0.782 57.083 56.287 0.022 0.000 0.952 109 K CB -0.035 32.459 32.500 -0.010 0.000 0.736 109 K HN -0.133 nan 8.250 nan 0.000 0.453 110 K N 0.349 120.713 120.400 -0.059 0.000 2.103 110 K HA -0.156 4.164 4.320 0.000 0.000 0.207 110 K C 1.105 177.578 176.600 -0.211 0.000 1.048 110 K CA 1.941 58.148 56.287 -0.133 0.000 0.930 110 K CB -0.133 32.309 32.500 -0.097 0.000 0.716 110 K HN 0.307 nan 8.250 nan 0.000 0.444 111 G N -2.314 106.413 108.800 -0.121 0.000 2.205 111 G HA2 -0.155 3.805 3.960 0.000 0.000 0.180 111 G HA3 -0.155 3.805 3.960 0.000 0.000 0.180 111 G C -0.067 174.766 174.900 -0.112 0.000 1.004 111 G CA -0.173 44.850 45.100 -0.129 0.000 0.670 111 G HN 0.125 nan 8.290 nan 0.000 0.496 112 F N 1.059 121.127 119.950 0.198 0.000 2.399 112 F HA 0.618 5.145 4.527 0.000 0.000 0.313 112 F C 0.959 177.024 175.800 0.442 0.000 1.202 112 F CA -0.366 57.804 58.000 0.283 0.000 1.192 112 F CB 0.844 40.022 39.000 0.296 0.000 1.256 112 F HN -0.036 nan 8.300 nan 0.000 0.558 113 K N 1.753 122.487 120.400 0.558 0.000 2.185 113 K HA 0.463 4.783 4.320 0.000 0.000 0.269 113 K C -1.452 175.180 176.600 0.055 0.000 0.987 113 K CA -0.849 55.572 56.287 0.224 0.000 0.865 113 K CB 1.136 33.529 32.500 -0.178 0.000 1.090 113 K HN 0.535 nan 8.250 nan 0.000 0.450 114 L N 7.280 128.407 121.223 -0.160 0.000 2.260 114 L HA 0.272 4.612 4.340 0.000 0.000 0.289 114 L C 0.336 177.129 176.870 -0.128 0.000 1.057 114 L CA 0.310 54.711 54.840 -0.732 0.000 0.811 114 L CB 0.694 42.246 42.059 -0.845 0.000 1.184 114 L HN 0.776 nan 8.230 nan 0.000 0.429 115 I N 1.297 121.705 120.570 -0.271 0.000 4.227 115 I HA 0.597 4.767 4.170 0.000 0.000 0.334 115 I C 0.534 176.483 176.117 -0.280 0.000 1.341 115 I CA -0.097 61.141 61.300 -0.102 0.000 1.123 115 I CB 0.575 38.507 38.000 -0.114 0.000 1.097 115 I HN 0.600 nan 8.210 nan 0.000 0.399 116 G N 2.481 110.996 108.800 -0.474 0.000 2.741 116 G HA2 0.636 4.596 3.960 0.000 0.000 0.293 116 G HA3 0.636 4.596 3.960 0.000 0.000 0.293 116 G C -2.021 172.669 174.900 -0.351 0.000 1.457 116 G CA -0.443 44.256 45.100 -0.669 0.000 1.098 116 G HN 0.115 nan 8.290 nan 0.000 0.536 117 L N 1.846 123.075 121.223 0.010 0.000 2.588 117 L HA 0.863 5.203 4.340 0.000 0.000 0.263 117 L C -1.149 175.848 176.870 0.212 0.000 0.935 117 L CA -0.693 54.232 54.840 0.142 0.000 0.891 117 L CB 1.940 43.987 42.059 -0.021 0.000 1.318 117 L HN 0.818 nan 8.230 nan 0.000 0.409 118 K N 4.274 124.796 120.400 0.203 0.000 2.583 118 K HA 0.456 4.776 4.320 0.000 0.000 0.260 118 K C -1.557 175.115 176.600 0.120 0.000 0.931 118 K CA -0.851 55.518 56.287 0.137 0.000 0.849 118 K CB 1.499 34.076 32.500 0.129 0.000 1.347 118 K HN 0.702 nan 8.250 nan 0.000 0.425 119 M N 3.916 123.589 119.600 0.122 0.000 2.217 119 M HA 0.443 4.923 4.480 0.000 0.000 0.354 119 M C -1.604 174.833 176.300 0.229 0.000 1.225 119 M CA -0.070 55.308 55.300 0.131 0.000 1.137 119 M CB 0.390 33.043 32.600 0.088 0.000 1.576 119 M HN 0.734 nan 8.290 nan 0.000 0.461 120 F N 3.488 123.451 119.950 0.021 0.000 2.628 120 F HA 0.338 4.866 4.527 0.001 0.000 0.309 120 F C -1.409 174.422 175.800 0.051 0.000 1.108 120 F CA -0.686 57.337 58.000 0.037 0.000 0.971 120 F CB 1.620 40.654 39.000 0.057 0.000 1.279 120 F HN 0.552 nan 8.300 nan 0.000 0.441 121 Q N 5.454 124.856 119.800 -0.662 0.000 2.465 121 Q HA 0.320 4.660 4.340 0.000 0.000 0.237 121 Q C -0.962 174.520 176.000 -0.864 0.000 1.051 121 Q CA -0.268 55.220 55.803 -0.526 0.000 0.874 121 Q CB 0.575 29.120 28.738 -0.322 0.000 1.207 121 Q HN 0.796 nan 8.270 nan 0.000 0.508 122 C N 6.990 125.997 119.300 -0.488 0.000 2.648 122 C HA 0.463 4.923 4.460 0.000 0.000 0.415 122 C C -2.109 172.771 174.990 -0.182 0.000 1.366 122 C CA -1.254 57.614 59.018 -0.249 0.000 1.756 122 C CB -0.344 27.525 27.740 0.214 0.000 2.549 122 C HN 0.713 nan 8.230 nan 0.000 0.597 123 P HA 0.251 nan 4.420 nan 0.000 0.279 123 P C 0.271 177.528 177.300 -0.072 0.000 1.239 123 P CA -0.208 62.826 63.100 -0.110 0.000 0.789 123 P CB 0.618 32.264 31.700 -0.091 0.000 0.933 124 K N 1.689 122.060 120.400 -0.048 0.000 2.089 124 K HA -0.271 4.049 4.320 0.000 0.000 0.210 124 K C 1.753 178.346 176.600 -0.012 0.000 1.048 124 K CA 1.603 57.876 56.287 -0.023 0.000 0.926 124 K CB -0.206 32.286 32.500 -0.014 0.000 0.714 124 K HN 0.575 nan 8.250 nan 0.000 0.448 125 E N 1.098 121.284 120.200 -0.023 0.000 2.085 125 E HA -0.226 4.125 4.350 0.000 0.000 0.194 125 E C 2.026 178.596 176.600 -0.051 0.000 0.994 125 E CA 1.084 57.472 56.400 -0.020 0.000 0.801 125 E CB 0.014 29.697 29.700 -0.030 0.000 0.743 125 E HN 0.184 nan 8.360 nan 0.000 0.453 126 L N 0.586 121.741 121.223 -0.115 0.000 2.109 126 L HA 0.037 4.377 4.340 0.000 0.000 0.207 126 L C 2.235 178.958 176.870 -0.246 0.000 1.086 126 L CA 1.869 56.561 54.840 -0.247 0.000 0.760 126 L CB -0.505 41.336 42.059 -0.363 0.000 0.910 126 L HN 0.124 nan 8.230 nan 0.000 0.437 127 A N -1.025 121.735 122.820 -0.100 0.000 2.015 127 A HA -0.155 4.165 4.320 0.000 0.000 0.219 127 A C 2.152 179.870 177.584 0.223 0.000 1.163 127 A CA 1.545 53.636 52.037 0.090 0.000 0.646 127 A CB -0.428 18.649 19.000 0.127 0.000 0.806 127 A HN 0.578 nan 8.150 nan 0.000 0.448 128 E N -0.932 119.370 120.200 0.170 0.000 2.112 128 E HA -0.132 4.218 4.350 0.000 0.000 0.190 128 E C 1.878 178.633 176.600 0.259 0.000 0.979 128 E CA 0.938 57.539 56.400 0.334 0.000 0.814 128 E CB -0.009 29.870 29.700 0.299 0.000 0.762 128 E HN 0.565 nan 8.360 nan 0.000 0.460 129 E N -0.025 120.237 120.200 0.104 0.000 2.347 129 E HA -0.170 4.180 4.350 0.000 0.000 0.196 129 E C 1.525 178.147 176.600 0.037 0.000 1.008 129 E CA 0.853 57.277 56.400 0.040 0.000 0.852 129 E CB -0.004 29.677 29.700 -0.033 0.000 0.783 129 E HN 0.281 nan 8.360 nan 0.000 0.505 130 H N -1.696 117.342 119.070 -0.055 0.000 2.497 130 H HA 0.063 4.619 4.556 -0.000 0.000 0.282 130 H C 0.195 175.429 175.328 -0.157 0.000 1.003 130 H CA 1.096 57.063 56.048 -0.135 0.000 1.307 130 H CB 0.117 29.779 29.762 -0.167 0.000 1.437 130 H HN 0.118 nan 8.280 nan 0.000 0.544 131 Y N 0.949 121.323 120.300 0.125 0.000 2.720 131 Y HA 0.174 4.724 4.550 -0.000 0.000 0.268 131 Y C 1.481 177.531 175.900 0.250 0.000 1.142 131 Y CA -0.486 57.726 58.100 0.187 0.000 1.193 131 Y CB 0.229 38.915 38.460 0.377 0.000 1.176 131 Y HN 0.280 nan 8.280 nan 0.000 0.542 132 K N -1.301 119.223 120.400 0.208 0.000 2.113 132 K HA -0.202 4.118 4.320 0.000 0.000 0.208 132 K C 0.697 177.273 176.600 -0.040 0.000 1.047 132 K CA 2.206 58.522 56.287 0.048 0.000 0.928 132 K CB -0.114 32.395 32.500 0.016 0.000 0.716 132 K HN 0.028 nan 8.250 nan 0.000 0.446 133 D N 0.476 120.893 120.400 0.029 0.000 2.378 133 D HA -0.015 4.625 4.640 0.000 0.000 0.222 133 D C 1.183 177.481 176.300 -0.003 0.000 0.980 133 D CA 0.809 54.816 54.000 0.011 0.000 0.907 133 D CB 0.150 40.981 40.800 0.052 0.000 0.899 133 D HN 0.308 nan 8.370 nan 0.000 0.527 134 L N -0.298 120.927 121.223 0.003 0.000 2.858 134 L HA 0.084 4.424 4.340 0.000 0.000 0.251 134 L C 1.981 178.598 176.870 -0.421 0.000 1.149 134 L CA 0.026 54.837 54.840 -0.048 0.000 0.955 134 L CB 0.174 42.374 42.059 0.236 0.000 1.289 134 L HN -0.099 nan 8.230 nan 0.000 0.542 135 S N 1.087 116.269 115.700 -0.864 0.000 2.413 135 S HA -0.279 4.191 4.470 0.000 0.000 0.237 135 S C 1.920 176.017 174.600 -0.838 0.000 1.044 135 S CA 1.383 58.576 58.200 -1.678 0.000 1.024 135 S CB -0.355 62.250 63.200 -0.992 0.000 0.829 135 S HN 0.416 nan 8.310 nan 0.000 0.475 136 A N 1.100 123.643 122.820 -0.461 0.000 2.178 136 A HA 0.220 4.540 4.320 0.000 0.000 0.211 136 A C 1.001 178.435 177.584 -0.251 0.000 1.157 136 A CA 0.016 51.886 52.037 -0.277 0.000 0.780 136 A CB -0.060 18.828 19.000 -0.188 0.000 0.828 136 A HN 0.295 nan 8.150 nan 0.000 0.476 137 K N 0.571 120.759 120.400 -0.353 0.000 2.230 137 K HA 0.129 4.449 4.320 0.000 0.000 0.253 137 K C 1.363 177.757 176.600 -0.343 0.000 1.008 137 K CA 0.636 56.642 56.287 -0.468 0.000 0.910 137 K CB 0.482 32.326 32.500 -1.094 0.000 0.994 137 K HN 0.328 nan 8.250 nan 0.000 0.495 138 S N -0.190 115.347 115.700 -0.272 0.000 2.496 138 S HA -0.076 4.394 4.470 0.000 0.000 0.224 138 S C 1.560 176.163 174.600 0.004 0.000 0.996 138 S CA 0.359 58.513 58.200 -0.076 0.000 0.927 138 S CB -0.431 62.773 63.200 0.007 0.000 0.774 138 S HN 0.583 nan 8.310 nan 0.000 0.524 139 F N -0.402 119.595 119.950 0.078 0.000 2.754 139 F HA 0.453 4.980 4.527 -0.000 0.000 0.297 139 F C 1.513 177.359 175.800 0.076 0.000 1.122 139 F CA -1.357 56.675 58.000 0.054 0.000 1.400 139 F CB -0.833 38.180 39.000 0.022 0.000 1.117 139 F HN 0.125 nan 8.300 nan 0.000 0.587 140 F N 3.188 122.996 119.950 -0.236 0.000 2.043 140 F HA -0.076 4.451 4.527 0.000 0.000 0.297 140 F C -0.618 175.197 175.800 0.025 0.000 1.118 140 F CA 1.845 59.787 58.000 -0.097 0.000 1.202 140 F CB -1.737 37.155 39.000 -0.181 0.000 0.965 140 F HN -0.079 nan 8.300 nan 0.000 0.482 141 P HA -0.223 nan 4.420 nan 0.000 0.215 141 P C 1.321 178.593 177.300 -0.046 0.000 1.163 141 P CA 2.235 65.333 63.100 -0.003 0.000 0.894 141 P CB -0.142 31.602 31.700 0.073 0.000 0.791 142 N N -0.831 117.884 118.700 0.025 0.000 2.069 142 N HA -0.149 4.591 4.740 0.000 0.000 0.191 142 N C 1.712 177.252 175.510 0.050 0.000 1.031 142 N CA 0.945 54.021 53.050 0.043 0.000 0.852 142 N CB -1.133 37.392 38.487 0.065 0.000 1.018 142 N HN 0.024 nan 8.380 nan 0.000 0.423 143 L N 1.841 123.090 121.223 0.044 0.000 1.978 143 L HA -0.182 4.158 4.340 0.000 0.000 0.218 143 L C 2.068 178.909 176.870 -0.050 0.000 1.075 143 L CA 1.512 56.373 54.840 0.035 0.000 0.767 143 L CB -0.723 41.304 42.059 -0.054 0.000 0.890 143 L HN 0.110 nan 8.230 nan 0.000 0.434 144 I N -0.345 120.068 120.570 -0.261 0.000 2.194 144 I HA -0.311 3.859 4.170 0.000 0.000 0.246 144 I C 2.546 178.623 176.117 -0.067 0.000 1.093 144 I CA 1.636 62.801 61.300 -0.224 0.000 1.355 144 I CB -1.254 36.519 38.000 -0.379 0.000 1.046 144 I HN 0.487 nan 8.210 nan 0.000 0.413 145 E N -0.508 119.675 120.200 -0.029 0.000 2.107 145 E HA -0.239 4.111 4.350 0.000 0.000 0.191 145 E C 2.157 178.803 176.600 0.077 0.000 0.982 145 E CA 0.917 57.328 56.400 0.019 0.000 0.809 145 E CB -0.229 29.487 29.700 0.027 0.000 0.756 145 E HN 0.508 nan 8.360 nan 0.000 0.459 146 Y N 1.329 121.617 120.300 -0.018 0.000 2.133 146 Y HA -0.198 4.351 4.550 -0.000 0.000 0.287 146 Y C 2.056 177.975 175.900 0.032 0.000 1.134 146 Y CA 1.049 59.150 58.100 0.002 0.000 1.133 146 Y CB -0.518 37.937 38.460 -0.008 0.000 0.987 146 Y HN -0.036 nan 8.280 nan 0.000 0.502 147 I N 0.743 121.117 120.570 -0.326 0.000 2.700 147 I HA -0.194 3.976 4.170 0.000 0.000 0.261 147 I C 1.925 177.975 176.117 -0.113 0.000 1.219 147 I CA 2.185 63.289 61.300 -0.325 0.000 1.463 147 I CB -0.539 37.463 38.000 0.004 0.000 1.092 147 I HN 0.584 nan 8.210 nan 0.000 0.452 148 T N -3.910 110.609 114.554 -0.058 0.000 3.044 148 T HA 0.112 4.462 4.350 0.000 0.000 0.260 148 T C 1.616 176.296 174.700 -0.033 0.000 1.019 148 T CA 0.358 62.437 62.100 -0.035 0.000 0.921 148 T CB -0.613 68.239 68.868 -0.028 0.000 1.053 148 T HN 0.337 nan 8.240 nan 0.000 0.533 149 S N 0.375 116.065 115.700 -0.017 0.000 2.603 149 S HA 0.469 4.939 4.470 0.000 0.000 0.229 149 S C 1.074 175.675 174.600 0.002 0.000 0.972 149 S CA 0.130 58.338 58.200 0.013 0.000 0.935 149 S CB -0.378 62.864 63.200 0.069 0.000 0.769 149 S HN 1.015 nan 8.310 nan 0.000 0.536 150 G N 0.812 109.600 108.800 -0.020 0.000 2.451 150 G HA2 0.490 4.450 3.960 0.000 0.000 0.292 150 G HA3 0.490 4.450 3.960 0.000 0.000 0.292 150 G C -3.533 171.348 174.900 -0.031 0.000 1.427 150 G CA -1.046 44.043 45.100 -0.018 0.000 0.792 150 G HN 0.052 nan 8.290 nan 0.000 0.498 151 P HA 0.413 nan 4.420 nan 0.000 0.270 151 P C 0.126 177.431 177.300 0.007 0.000 1.223 151 P CA 0.045 63.136 63.100 -0.015 0.000 0.785 151 P CB 1.522 33.222 31.700 -0.001 0.000 0.923 152 V N -1.129 118.808 119.914 0.038 0.000 3.158 152 V HA 0.663 4.783 4.120 0.000 0.000 0.311 152 V C -0.758 175.364 176.094 0.048 0.000 1.181 152 V CA -1.025 61.289 62.300 0.022 0.000 1.054 152 V CB 1.970 33.790 31.823 -0.005 0.000 1.085 152 V HN 0.232 nan 8.190 nan 0.000 0.446 153 V N 0.983 120.898 119.914 0.002 0.000 2.349 153 V HA 0.372 4.492 4.120 0.000 0.000 0.284 153 V C 0.011 176.071 176.094 -0.058 0.000 1.014 153 V CA -0.354 61.956 62.300 0.017 0.000 0.826 153 V CB 0.864 32.710 31.823 0.039 0.000 1.009 153 V HN 1.140 nan 8.190 nan 0.000 0.431 154 C N 6.394 125.661 119.300 -0.055 0.000 2.605 154 C HA 0.705 5.165 4.460 0.000 0.000 0.404 154 C C 0.318 175.411 174.990 0.172 0.000 1.284 154 C CA -0.500 58.439 59.018 -0.132 0.000 2.199 154 C CB -0.118 27.420 27.740 -0.337 0.000 2.647 154 C HN 0.816 nan 8.230 nan 0.000 0.604 155 M N 1.815 121.511 119.600 0.159 0.000 2.520 155 M HA 0.580 5.060 4.480 0.000 0.000 0.283 155 M C -0.846 175.501 176.300 0.078 0.000 1.237 155 M CA -0.221 55.176 55.300 0.162 0.000 0.885 155 M CB 2.120 34.764 32.600 0.074 0.000 1.727 155 M HN 0.695 nan 8.290 nan 0.000 0.468 156 A N 1.762 124.393 122.820 -0.315 0.000 2.332 156 A HA 0.774 5.094 4.320 0.000 0.000 0.300 156 A C -2.285 175.066 177.584 -0.388 0.000 1.153 156 A CA -0.362 51.488 52.037 -0.312 0.000 0.764 156 A CB 0.563 19.189 19.000 -0.623 0.000 1.174 156 A HN 0.825 nan 8.150 nan 0.000 0.467 157 W N 1.169 122.343 121.300 -0.210 0.000 2.573 157 W HA 0.583 5.243 4.660 -0.000 0.000 0.326 157 W C 0.363 176.774 176.519 -0.181 0.000 1.049 157 W CA -0.180 57.046 57.345 -0.198 0.000 1.220 157 W CB 1.478 30.743 29.460 -0.325 0.000 1.373 157 W HN 0.769 nan 8.180 nan 0.000 0.507 158 E N 2.209 122.470 120.200 0.102 0.000 2.207 158 E HA 0.815 5.165 4.350 0.000 0.000 0.270 158 E C -0.074 176.618 176.600 0.154 0.000 0.927 158 E CA -0.749 55.678 56.400 0.045 0.000 0.799 158 E CB 1.839 31.521 29.700 -0.030 0.000 1.172 158 E HN 0.615 nan 8.360 nan 0.000 0.404 159 G N 0.788 109.662 108.800 0.123 0.000 2.340 159 G HA2 0.164 4.124 3.960 0.000 0.000 0.300 159 G HA3 0.164 4.124 3.960 0.000 0.000 0.300 159 G C -1.376 173.640 174.900 0.193 0.000 1.488 159 G CA -0.653 44.621 45.100 0.290 0.000 0.878 159 G HN 0.435 nan 8.290 nan 0.000 0.618 160 V N 1.475 121.521 119.914 0.219 0.000 2.470 160 V HA 0.465 4.585 4.120 0.000 0.000 0.276 160 V C 1.714 177.917 176.094 0.181 0.000 1.040 160 V CA 1.644 64.028 62.300 0.139 0.000 1.008 160 V CB 0.511 32.392 31.823 0.096 0.000 0.990 160 V HN 2.558 nan 8.190 nan 0.000 0.477 161 G N 3.795 112.652 108.800 0.095 0.000 2.168 161 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 161 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 161 G C 0.794 175.713 174.900 0.032 0.000 0.997 161 G CA 0.561 45.708 45.100 0.078 0.000 0.708 161 G HN 0.931 nan 8.290 nan 0.000 0.520 162 V N -0.253 119.593 119.914 -0.113 0.000 2.469 162 V HA -0.172 3.948 4.120 0.000 0.000 0.251 162 V C 2.705 178.578 176.094 -0.368 0.000 1.064 162 V CA 2.804 64.737 62.300 -0.612 0.000 1.066 162 V CB -0.165 31.158 31.823 -0.833 0.000 0.667 162 V HN 0.433 nan 8.190 nan 0.000 0.461 163 V N 0.615 120.423 119.914 -0.176 0.000 2.237 163 V HA -0.225 3.895 4.120 0.000 0.000 0.245 163 V C 2.841 178.890 176.094 -0.075 0.000 1.046 163 V CA 2.355 64.587 62.300 -0.114 0.000 1.007 163 V CB -1.385 30.408 31.823 -0.050 0.000 0.638 163 V HN 0.642 nan 8.190 nan 0.000 0.445 164 A N -0.851 121.950 122.820 -0.032 0.000 1.902 164 A HA -0.235 4.085 4.320 0.000 0.000 0.217 164 A C 2.555 180.146 177.584 0.012 0.000 1.181 164 A CA 2.278 54.314 52.037 -0.001 0.000 0.623 164 A CB -0.830 18.181 19.000 0.018 0.000 0.818 164 A HN 0.480 nan 8.150 nan 0.000 0.443 165 S N -0.393 115.325 115.700 0.029 0.000 2.356 165 S HA -0.077 4.393 4.470 0.000 0.000 0.223 165 S C 2.229 176.877 174.600 0.080 0.000 1.032 165 S CA 1.676 59.934 58.200 0.096 0.000 1.005 165 S CB -0.537 62.824 63.200 0.268 0.000 0.867 165 S HN 0.853 nan 8.310 nan 0.000 0.449 166 A N 1.796 124.621 122.820 0.007 0.000 1.908 166 A HA -0.145 4.175 4.320 0.000 0.000 0.218 166 A C 2.235 179.861 177.584 0.070 0.000 1.181 166 A CA 1.673 53.767 52.037 0.096 0.000 0.627 166 A CB -0.678 18.222 19.000 -0.167 0.000 0.818 166 A HN 0.644 nan 8.150 nan 0.000 0.445 167 R N -0.622 119.879 120.500 0.001 0.000 2.096 167 R HA -0.127 4.213 4.340 0.000 0.000 0.235 167 R C 2.389 178.698 176.300 0.015 0.000 1.127 167 R CA 1.572 57.672 56.100 0.000 0.000 0.968 167 R CB -0.292 30.004 30.300 -0.007 0.000 0.861 167 R HN 0.644 nan 8.270 nan 0.000 0.440 168 K N 0.943 121.354 120.400 0.020 0.000 2.026 168 K HA -0.139 4.181 4.320 0.000 0.000 0.208 168 K C 1.855 178.453 176.600 -0.003 0.000 1.048 168 K CA 1.131 57.426 56.287 0.013 0.000 0.929 168 K CB -0.048 32.464 32.500 0.020 0.000 0.713 168 K HN 0.009 nan 8.250 nan 0.000 0.439 169 L N 1.143 122.363 121.223 -0.005 0.000 2.450 169 L HA -0.084 4.256 4.340 0.000 0.000 0.224 169 L C 1.835 178.660 176.870 -0.075 0.000 1.149 169 L CA 1.102 55.894 54.840 -0.080 0.000 0.816 169 L CB -0.026 41.925 42.059 -0.180 0.000 0.932 169 L HN 0.276 nan 8.230 nan 0.000 0.449 170 I N -1.848 118.719 120.570 -0.004 0.000 2.731 170 I HA 0.217 4.387 4.170 0.000 0.000 0.260 170 I C 1.214 177.333 176.117 0.002 0.000 1.138 170 I CA 0.520 61.827 61.300 0.012 0.000 1.461 170 I CB -0.149 37.875 38.000 0.041 0.000 1.128 170 I HN 0.309 nan 8.210 nan 0.000 0.438 171 G N 1.486 110.287 108.800 0.002 0.000 2.603 171 G HA2 -0.148 3.812 3.960 0.000 0.000 0.686 171 G HA3 -0.148 3.812 3.960 0.000 0.000 0.686 171 G C -0.590 174.317 174.900 0.012 0.000 1.286 171 G CA -0.891 44.210 45.100 0.002 0.000 0.871 171 G HN 0.102 nan 8.290 nan 0.000 0.568 172 K N -0.180 120.225 120.400 0.009 0.000 2.380 172 K HA 0.268 4.588 4.320 0.000 0.000 0.267 172 K C 1.877 178.486 176.600 0.016 0.000 0.990 172 K CA 0.477 56.772 56.287 0.013 0.000 0.946 172 K CB 0.228 32.733 32.500 0.007 0.000 0.937 172 K HN 0.548 nan 8.250 nan 0.000 0.491 173 T N 0.494 115.061 114.554 0.021 0.000 2.760 173 T HA -0.186 4.164 4.350 0.000 0.000 0.269 173 T C 0.580 175.278 174.700 -0.003 0.000 1.047 173 T CA 1.446 63.558 62.100 0.020 0.000 1.139 173 T CB -0.178 68.698 68.868 0.015 0.000 0.855 173 T HN 0.533 nan 8.240 nan 0.000 0.471 174 D N 1.150 121.544 120.400 -0.010 0.000 2.380 174 D HA 0.200 4.840 4.640 0.000 0.000 0.230 174 D C -1.991 174.301 176.300 -0.013 0.000 1.154 174 D CA -2.679 51.308 54.000 -0.021 0.000 0.859 174 D CB 1.593 42.379 40.800 -0.023 0.000 1.045 174 D HN -0.004 nan 8.370 nan 0.000 0.495 175 P HA -0.073 nan 4.420 nan 0.000 0.222 175 P C 1.343 178.636 177.300 -0.011 0.000 1.142 175 P CA 0.790 63.884 63.100 -0.009 0.000 0.788 175 P CB 0.294 31.989 31.700 -0.009 0.000 0.767 176 L N -1.600 119.615 121.223 -0.015 0.000 2.341 176 L HA -0.072 4.269 4.340 0.000 0.000 0.214 176 L C 2.307 179.170 176.870 -0.011 0.000 1.115 176 L CA 0.931 55.762 54.840 -0.014 0.000 0.820 176 L CB -0.397 41.653 42.059 -0.016 0.000 0.944 176 L HN -0.013 nan 8.230 nan 0.000 0.452 177 Q N 0.338 120.133 119.800 -0.009 0.000 2.226 177 Q HA 0.208 4.548 4.340 0.000 0.000 0.199 177 Q C 1.101 177.098 176.000 -0.005 0.000 0.945 177 Q CA 0.530 56.329 55.803 -0.006 0.000 0.861 177 Q CB -0.207 28.528 28.738 -0.005 0.000 0.953 177 Q HN 0.321 nan 8.270 nan 0.000 0.490 178 A N 3.044 125.862 122.820 -0.005 0.000 2.608 178 A HA -0.088 4.232 4.320 0.000 0.000 0.239 178 A C 0.203 177.782 177.584 -0.008 0.000 1.018 178 A CA 0.275 52.309 52.037 -0.005 0.000 0.766 178 A CB 0.039 19.037 19.000 -0.004 0.000 0.928 178 A HN 0.034 nan 8.150 nan 0.000 0.512 179 E N 2.466 122.661 120.200 -0.009 0.000 2.398 179 E HA 0.216 4.566 4.350 0.000 0.000 0.263 179 E C -2.280 174.310 176.600 -0.016 0.000 1.046 179 E CA -1.864 54.529 56.400 -0.012 0.000 0.908 179 E CB -0.249 29.444 29.700 -0.011 0.000 0.963 179 E HN 0.396 nan 8.360 nan 0.000 0.431 180 P HA 0.074 nan 4.420 nan 0.000 0.268 180 P C 0.684 177.969 177.300 -0.026 0.000 1.205 180 P CA 0.924 64.013 63.100 -0.020 0.000 0.771 180 P CB 0.582 32.272 31.700 -0.017 0.000 0.858 181 G N 1.028 109.808 108.800 -0.033 0.000 2.284 181 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 181 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 181 G C 0.422 175.287 174.900 -0.058 0.000 1.009 181 G CA 0.230 45.304 45.100 -0.044 0.000 0.625 181 G HN 0.806 nan 8.290 nan 0.000 0.501 182 T N -0.753 113.771 114.554 -0.049 0.000 2.847 182 T HA 0.711 5.061 4.350 0.000 0.000 0.279 182 T C 1.763 176.428 174.700 -0.058 0.000 0.984 182 T CA -0.067 61.998 62.100 -0.057 0.000 0.988 182 T CB 1.429 70.276 68.868 -0.034 0.000 1.040 182 T HN 0.246 nan 8.240 nan 0.000 0.528 183 I N 0.505 121.037 120.570 -0.064 0.000 2.179 183 I HA -0.128 4.042 4.170 0.000 0.000 0.242 183 I C 3.077 179.185 176.117 -0.014 0.000 1.088 183 I CA 1.220 62.492 61.300 -0.046 0.000 1.357 183 I CB -0.313 37.670 38.000 -0.029 0.000 1.051 183 I HN 0.657 nan 8.210 nan 0.000 0.409 184 R N 0.599 121.097 120.500 -0.003 0.000 2.090 184 R HA -0.038 4.302 4.340 0.000 0.000 0.228 184 R C 2.379 178.677 176.300 -0.003 0.000 1.110 184 R CA 1.339 57.442 56.100 0.006 0.000 0.973 184 R CB -0.692 29.617 30.300 0.016 0.000 0.869 184 R HN 0.411 nan 8.270 nan 0.000 0.440 185 G N 1.040 109.834 108.800 -0.010 0.000 2.443 185 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 185 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 185 G C 0.844 175.735 174.900 -0.014 0.000 1.131 185 G CA 0.695 45.787 45.100 -0.012 0.000 0.775 185 G HN 0.189 nan 8.290 nan 0.000 0.547 186 D N -0.029 120.360 120.400 -0.017 0.000 2.216 186 D HA 0.085 4.725 4.640 0.000 0.000 0.208 186 D C 2.217 178.510 176.300 -0.011 0.000 0.960 186 D CA 0.531 54.520 54.000 -0.018 0.000 0.861 186 D CB 0.175 40.959 40.800 -0.027 0.000 0.985 186 D HN 0.327 nan 8.370 nan 0.000 0.493 187 L N -0.737 120.482 121.223 -0.007 0.000 2.858 187 L HA 0.485 4.825 4.340 0.000 0.000 0.251 187 L C 0.429 177.302 176.870 0.006 0.000 1.149 187 L CA -0.297 54.543 54.840 0.001 0.000 0.955 187 L CB 0.805 42.867 42.059 0.005 0.000 1.289 187 L HN -0.162 nan 8.230 nan 0.000 0.542 188 A N 0.191 123.013 122.820 0.003 0.000 2.479 188 A HA 0.683 5.003 4.320 0.000 0.000 0.296 188 A C 0.181 177.761 177.584 -0.007 0.000 1.121 188 A CA -0.050 51.989 52.037 0.003 0.000 0.743 188 A CB 1.948 20.954 19.000 0.010 0.000 1.323 188 A HN -0.025 nan 8.150 nan 0.000 0.415 189 V N -2.600 117.305 119.914 -0.014 0.000 3.330 189 V HA 0.458 4.578 4.120 0.000 0.000 0.309 189 V C -0.141 175.935 176.094 -0.030 0.000 1.481 189 V CA 0.261 62.550 62.300 -0.020 0.000 1.068 189 V CB -0.178 31.634 31.823 -0.018 0.000 0.935 189 V HN 0.814 nan 8.190 nan 0.000 0.453 190 Q N -0.499 119.277 119.800 -0.040 0.000 2.352 190 Q HA 0.309 4.649 4.340 0.000 0.000 0.270 190 Q C 0.246 176.201 176.000 -0.076 0.000 1.006 190 Q CA 0.392 56.160 55.803 -0.060 0.000 0.880 190 Q CB 2.528 31.222 28.738 -0.073 0.000 1.392 190 Q HN 0.322 nan 8.270 nan 0.000 0.401 191 T N 1.384 115.887 114.554 -0.086 0.000 2.570 191 T HA -0.186 4.164 4.350 0.000 0.000 0.266 191 T C 1.371 175.985 174.700 -0.144 0.000 1.071 191 T CA 1.978 64.016 62.100 -0.104 0.000 1.172 191 T CB -0.567 68.220 68.868 -0.135 0.000 0.864 191 T HN 0.847 nan 8.240 nan 0.000 0.421 192 G N 1.061 109.738 108.800 -0.205 0.000 2.615 192 G HA2 -0.155 3.805 3.960 0.000 0.000 0.213 192 G HA3 -0.155 3.805 3.960 0.000 0.000 0.213 192 G C 0.799 175.398 174.900 -0.502 0.000 1.135 192 G CA 0.256 45.167 45.100 -0.316 0.000 0.772 192 G HN 0.308 nan 8.290 nan 0.000 0.542 193 R N 0.334 120.662 120.500 -0.285 0.000 2.583 193 R HA 0.070 4.410 4.340 0.000 0.000 0.282 193 R C -0.244 176.042 176.300 -0.024 0.000 1.288 193 R CA -0.410 55.561 56.100 -0.215 0.000 1.415 193 R CB -0.288 29.908 30.300 -0.174 0.000 1.331 193 R HN 0.377 nan 8.270 nan 0.000 0.719 194 N N 1.299 120.021 118.700 0.038 0.000 2.466 194 N HA -0.006 4.734 4.740 0.000 0.000 0.251 194 N C 1.264 176.842 175.510 0.112 0.000 1.164 194 N CA -0.248 52.840 53.050 0.063 0.000 0.888 194 N CB -0.639 37.879 38.487 0.052 0.000 1.177 194 N HN 0.577 nan 8.380 nan 0.000 0.498 195 I N -4.553 116.100 120.570 0.138 0.000 3.111 195 I HA -0.373 3.797 4.170 0.000 0.000 0.257 195 I C -0.454 175.736 176.117 0.122 0.000 0.669 195 I CA 0.996 62.378 61.300 0.136 0.000 1.448 195 I CB -1.441 36.611 38.000 0.087 0.000 1.087 195 I HN 0.151 nan 8.210 nan 0.000 0.414 196 V N -0.363 119.630 119.914 0.131 0.000 3.167 196 V HA 0.634 4.754 4.120 0.000 0.000 0.293 196 V C -1.234 174.955 176.094 0.158 0.000 1.379 196 V CA -0.279 62.088 62.300 0.112 0.000 1.019 196 V CB 2.284 34.156 31.823 0.082 0.000 1.115 196 V HN 0.477 nan 8.190 nan 0.000 0.442 197 H N 2.461 121.548 119.070 0.027 0.000 2.747 197 H HA 0.893 5.449 4.556 0.000 0.000 0.371 197 H C -0.353 174.966 175.328 -0.015 0.000 1.161 197 H CA 0.245 56.330 56.048 0.063 0.000 1.167 197 H CB 2.377 32.217 29.762 0.130 0.000 1.732 197 H HN 1.060 nan 8.280 nan 0.000 0.544 198 G N 1.478 109.692 108.800 -0.978 0.000 2.719 198 G HA2 0.397 4.357 3.960 0.000 0.000 0.298 198 G HA3 0.397 4.357 3.960 0.000 0.000 0.298 198 G C -1.177 173.338 174.900 -0.641 0.000 1.411 198 G CA -0.814 43.888 45.100 -0.664 0.000 0.991 198 G HN 0.685 nan 8.290 nan 0.000 0.509 199 S N 0.487 116.033 115.700 -0.257 0.000 2.558 199 S HA 0.115 4.585 4.470 0.000 0.000 0.288 199 S C 1.063 175.658 174.600 -0.009 0.000 1.318 199 S CA 0.429 58.630 58.200 0.002 0.000 1.056 199 S CB 1.107 64.364 63.200 0.096 0.000 0.853 199 S HN 0.814 nan 8.310 nan 0.000 0.505 200 D N -0.031 120.406 120.400 0.062 0.000 2.339 200 D HA 0.060 4.700 4.640 0.000 0.000 0.217 200 D C 0.325 176.651 176.300 0.043 0.000 1.050 200 D CA -0.031 54.000 54.000 0.052 0.000 0.856 200 D CB -0.046 40.806 40.800 0.086 0.000 0.922 200 D HN 0.402 nan 8.370 nan 0.000 0.518 201 S N -2.438 113.289 115.700 0.045 0.000 2.567 201 S HA 0.427 4.897 4.470 0.000 0.000 0.270 201 S C -2.651 171.970 174.600 0.035 0.000 1.152 201 S CA -1.078 57.144 58.200 0.036 0.000 0.835 201 S CB 1.781 65.005 63.200 0.041 0.000 1.115 201 S HN -0.304 nan 8.310 nan 0.000 0.459 202 P HA -0.159 nan 4.420 nan 0.000 0.216 202 P C 1.418 178.738 177.300 0.034 0.000 1.150 202 P CA 1.808 64.922 63.100 0.023 0.000 0.837 202 P CB -0.022 31.687 31.700 0.016 0.000 0.786 203 E N -0.893 119.328 120.200 0.035 0.000 2.047 203 E HA -0.185 4.165 4.350 0.000 0.000 0.191 203 E C 1.618 178.250 176.600 0.052 0.000 0.987 203 E CA 1.029 57.451 56.400 0.038 0.000 0.799 203 E CB -1.161 28.558 29.700 0.031 0.000 0.752 203 E HN 0.164 nan 8.360 nan 0.000 0.449 204 N N 1.162 119.900 118.700 0.064 0.000 2.381 204 N HA -0.068 4.672 4.740 0.000 0.000 0.182 204 N C 1.847 177.430 175.510 0.122 0.000 1.025 204 N CA 1.125 54.229 53.050 0.090 0.000 0.888 204 N CB -0.361 38.187 38.487 0.102 0.000 0.965 204 N HN 0.399 nan 8.380 nan 0.000 0.438 205 G N 1.602 110.462 108.800 0.100 0.000 2.484 205 G HA2 -0.248 3.712 3.960 0.000 0.000 0.215 205 G HA3 -0.248 3.712 3.960 0.000 0.000 0.215 205 G C 1.561 176.532 174.900 0.117 0.000 1.219 205 G CA 0.685 45.854 45.100 0.115 0.000 0.791 205 G HN 0.294 nan 8.290 nan 0.000 0.550 206 K N 0.053 120.500 120.400 0.077 0.000 2.074 206 K HA -0.147 4.173 4.320 0.000 0.000 0.209 206 K C 2.561 179.205 176.600 0.073 0.000 1.048 206 K CA 1.326 57.652 56.287 0.065 0.000 0.926 206 K CB -0.177 32.348 32.500 0.041 0.000 0.713 206 K HN 0.263 nan 8.250 nan 0.000 0.444 207 R N 1.729 122.272 120.500 0.073 0.000 2.070 207 R HA -0.178 4.162 4.340 0.000 0.000 0.232 207 R C 1.929 178.276 176.300 0.079 0.000 1.138 207 R CA 1.964 58.102 56.100 0.063 0.000 0.936 207 R CB -0.083 30.252 30.300 0.058 0.000 0.839 207 R HN 0.215 nan 8.270 nan 0.000 0.429 208 E N 0.316 120.592 120.200 0.127 0.000 2.085 208 E HA -0.201 4.149 4.350 0.000 0.000 0.194 208 E C 2.114 178.722 176.600 0.014 0.000 0.994 208 E CA 1.597 58.064 56.400 0.111 0.000 0.801 208 E CB -0.169 29.656 29.700 0.207 0.000 0.743 208 E HN 0.452 nan 8.360 nan 0.000 0.453 209 I N 0.886 121.549 120.570 0.154 0.000 2.286 209 I HA -0.192 3.978 4.170 0.000 0.000 0.248 209 I C 2.502 178.761 176.117 0.235 0.000 1.115 209 I CA 1.194 62.678 61.300 0.307 0.000 1.392 209 I CB -0.466 37.677 38.000 0.238 0.000 1.065 209 I HN 0.179 nan 8.210 nan 0.000 0.418 210 G N 0.544 109.413 108.800 0.114 0.000 2.421 210 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 210 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 210 G C 1.600 176.495 174.900 -0.008 0.000 1.143 210 G CA 0.226 45.362 45.100 0.059 0.000 0.784 210 G HN 0.191 nan 8.290 nan 0.000 0.541 211 L N -1.024 120.167 121.223 -0.054 0.000 2.072 211 L HA 0.229 4.569 4.340 0.000 0.000 0.205 211 L C 2.300 178.927 176.870 -0.405 0.000 1.079 211 L CA 1.311 56.016 54.840 -0.225 0.000 0.752 211 L CB -0.344 41.563 42.059 -0.254 0.000 0.906 211 L HN 0.400 nan 8.230 nan 0.000 0.436 212 W N -2.123 118.923 121.300 -0.423 0.000 2.588 212 W HA 0.148 4.808 4.660 -0.000 0.000 0.277 212 W C 0.477 176.585 176.519 -0.684 0.000 1.221 212 W CA -0.274 56.691 57.345 -0.633 0.000 1.355 212 W CB -0.195 28.744 29.460 -0.868 0.000 1.083 212 W HN -0.194 nan 8.180 nan 0.000 0.581 213 F N 1.755 121.698 119.950 -0.012 0.000 2.420 213 F HA 0.324 4.851 4.527 0.000 0.000 0.342 213 F C 0.809 176.572 175.800 -0.061 0.000 1.113 213 F CA -1.202 56.773 58.000 -0.042 0.000 1.059 213 F CB 0.738 39.743 39.000 0.009 0.000 1.128 213 F HN -0.487 nan 8.300 nan 0.000 0.475 214 K N 1.709 122.165 120.400 0.093 0.000 2.180 214 K HA 0.131 4.451 4.320 0.000 0.000 0.251 214 K C -0.102 176.537 176.600 0.065 0.000 1.014 214 K CA -0.726 55.586 56.287 0.041 0.000 0.913 214 K CB 0.435 32.943 32.500 0.014 0.000 1.008 214 K HN 0.470 nan 8.250 nan 0.000 0.490 215 E N 0.888 121.108 120.200 0.034 0.000 2.292 215 E HA 0.014 4.364 4.350 0.000 0.000 0.265 215 E C 0.735 177.351 176.600 0.027 0.000 1.093 215 E CA 0.555 56.971 56.400 0.027 0.000 0.922 215 E CB 0.441 30.150 29.700 0.014 0.000 1.001 215 E HN 0.912 nan 8.360 nan 0.000 0.444 216 G N 3.765 112.581 108.800 0.027 0.000 2.184 216 G HA2 -0.259 3.701 3.960 0.000 0.000 0.206 216 G HA3 -0.259 3.701 3.960 0.000 0.000 0.206 216 G C 0.760 175.678 174.900 0.030 0.000 0.995 216 G CA 0.060 45.173 45.100 0.022 0.000 0.651 216 G HN 0.506 nan 8.290 nan 0.000 0.511 217 E N -0.369 119.864 120.200 0.055 0.000 2.318 217 E HA 0.220 4.570 4.350 0.000 0.000 0.193 217 E C 1.050 177.658 176.600 0.013 0.000 0.998 217 E CA -0.045 56.405 56.400 0.083 0.000 0.859 217 E CB 0.278 30.103 29.700 0.209 0.000 0.812 217 E HN 0.512 nan 8.360 nan 0.000 0.492 218 L N 1.384 122.577 121.223 -0.050 0.000 2.380 218 L HA 0.127 4.467 4.340 0.000 0.000 0.273 218 L C -0.239 176.595 176.870 -0.060 0.000 1.138 218 L CA -0.485 54.269 54.840 -0.143 0.000 0.832 218 L CB 0.756 42.715 42.059 -0.167 0.000 1.124 218 L HN 0.070 nan 8.230 nan 0.000 0.454 219 C N 3.605 122.879 119.300 -0.042 0.000 2.281 219 C HA 0.385 4.845 4.460 0.000 0.000 0.323 219 C C 0.237 175.330 174.990 0.172 0.000 1.270 219 C CA -1.279 57.764 59.018 0.041 0.000 1.559 219 C CB 0.630 28.373 27.740 0.005 0.000 2.239 219 C HN 0.578 nan 8.230 nan 0.000 0.488 220 K N 3.809 124.292 120.400 0.138 0.000 2.174 220 K HA 0.561 4.881 4.320 0.000 0.000 0.275 220 K C -0.266 176.508 176.600 0.289 0.000 1.015 220 K CA 0.032 56.401 56.287 0.138 0.000 0.933 220 K CB 1.271 33.796 32.500 0.041 0.000 1.025 220 K HN 0.947 nan 8.250 nan 0.000 0.463 221 W N 0.396 121.674 121.300 -0.037 0.000 3.059 221 W HA 0.358 5.018 4.660 0.000 0.000 0.329 221 W C -1.520 174.993 176.519 -0.010 0.000 1.246 221 W CA -0.722 56.609 57.345 -0.023 0.000 1.190 221 W CB 0.399 29.842 29.460 -0.028 0.000 1.423 221 W HN 0.271 nan 8.180 nan 0.000 0.571 222 D N 1.938 122.429 120.400 0.151 0.000 2.303 222 D HA 0.227 4.867 4.640 0.000 0.000 0.236 222 D C -0.216 176.122 176.300 0.063 0.000 1.068 222 D CA -0.182 53.809 54.000 -0.016 0.000 0.830 222 D CB 2.247 43.065 40.800 0.030 0.000 1.109 222 D HN 0.293 nan 8.370 nan 0.000 0.496 223 S N 1.103 116.703 115.700 -0.166 0.000 2.531 223 S HA 0.258 4.728 4.470 0.000 0.000 0.279 223 S C 1.265 175.922 174.600 0.095 0.000 1.305 223 S CA -0.504 57.693 58.200 -0.005 0.000 1.058 223 S CB 0.909 64.013 63.200 -0.161 0.000 0.899 223 S HN 0.476 nan 8.310 nan 0.000 0.493 224 A N 4.921 127.847 122.820 0.177 0.000 2.172 224 A HA 0.124 4.444 4.320 0.000 0.000 0.216 224 A C 1.460 179.147 177.584 0.173 0.000 1.154 224 A CA 0.902 53.030 52.037 0.151 0.000 0.701 224 A CB -0.390 18.700 19.000 0.150 0.000 0.789 224 A HN 0.857 nan 8.150 nan 0.000 0.465 225 L N -1.792 119.534 121.223 0.172 0.000 2.693 225 L HA 0.198 4.538 4.340 0.000 0.000 0.235 225 L C 2.473 179.439 176.870 0.159 0.000 1.127 225 L CA 0.373 55.356 54.840 0.239 0.000 0.914 225 L CB -0.158 42.019 42.059 0.197 0.000 1.193 225 L HN 0.328 nan 8.230 nan 0.000 0.502 226 A N 0.279 123.135 122.820 0.060 0.000 1.940 226 A HA -0.327 3.993 4.320 0.000 0.000 0.221 226 A C 2.339 179.896 177.584 -0.045 0.000 1.190 226 A CA 2.775 54.804 52.037 -0.014 0.000 0.647 226 A CB -0.857 18.112 19.000 -0.051 0.000 0.821 226 A HN 0.330 nan 8.150 nan 0.000 0.457 227 T N -3.146 111.352 114.554 -0.094 0.000 3.113 227 T HA -0.069 4.281 4.350 0.000 0.000 0.263 227 T C 0.964 175.372 174.700 -0.487 0.000 1.143 227 T CA 1.237 63.154 62.100 -0.305 0.000 1.090 227 T CB -0.371 68.240 68.868 -0.427 0.000 0.922 227 T HN 0.684 nan 8.240 nan 0.000 0.521 228 W N -0.608 120.682 121.300 -0.017 0.000 2.998 228 W HA 0.418 5.078 4.660 -0.000 0.000 0.336 228 W C 1.423 177.925 176.519 -0.029 0.000 1.112 228 W CA -0.569 56.765 57.345 -0.018 0.000 1.682 228 W CB 0.441 29.895 29.460 -0.011 0.000 1.065 228 W HN 0.130 nan 8.180 nan 0.000 0.570 229 L N -0.124 121.164 121.223 0.109 0.000 2.221 229 L HA 0.281 4.621 4.340 0.000 0.000 0.202 229 L C 1.140 178.003 176.870 -0.013 0.000 1.074 229 L CA 1.453 56.313 54.840 0.034 0.000 0.795 229 L CB -0.778 41.281 42.059 -0.000 0.000 0.960 229 L HN -0.167 nan 8.230 nan 0.000 0.458 230 R N -0.761 119.718 120.500 -0.035 0.000 2.922 230 R HA 0.415 4.755 4.340 0.000 0.000 0.256 230 R C -0.474 175.777 176.300 -0.082 0.000 1.138 230 R CA -0.749 55.321 56.100 -0.050 0.000 0.995 230 R CB 1.905 32.180 30.300 -0.041 0.000 1.226 230 R HN 0.013 nan 8.270 nan 0.000 0.481 231 E N 0.000 120.158 120.200 -0.070 0.000 2.725 231 E HA 0.000 4.350 4.350 0.000 0.000 0.291 231 E CA 0.000 56.349 56.400 -0.086 0.000 0.976 231 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 231 E HN 0.000 nan 8.360 nan 0.000 0.440