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 3gfd_1_A DATA FIRST_RESID 66 DATA SEQUENCE SVEHIPFSHT RYPEQEMRMR SQEFYELLNK RRSVRFISSE HVPMEVIENV DATA SEQUENCE IKAAGTAPSG AHTEPWTFVV VKDPDMKHKI REIIEEEEEI NYMKRMGKRW DATA SEQUENCE VTDLKKLRTN WIKEYLDTAP VLILIFKQVH GFXXNGKKKV HYYNEISVSI DATA SEQUENCE ACGLLLAALQ NAGLVTVTTT PLNCGPRLRV LLGRPSHEKL LVLLPVGYPS DATA SEQUENCE RDATVPDLKR KALDQIMVTV HH 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 66 S HA 0.000 nan 4.470 nan 0.000 0.327 66 S C 0.000 174.638 174.600 0.063 0.000 1.055 66 S CA 0.000 58.247 58.200 0.078 0.000 1.107 66 S CB 0.000 63.246 63.200 0.077 0.000 0.593 67 V N 2.549 122.500 119.914 0.062 0.000 3.559 67 V HA -0.187 3.933 4.120 -0.000 0.000 0.476 67 V C 0.430 176.596 176.094 0.120 0.000 0.682 67 V CA 1.227 63.566 62.300 0.065 0.000 1.988 67 V CB -1.166 30.685 31.823 0.047 0.000 2.423 67 V HN 0.954 nan 8.190 nan 0.000 0.500 68 E N 4.839 125.093 120.200 0.090 0.000 2.345 68 E HA 0.646 4.996 4.350 -0.000 0.000 0.259 68 E C -0.361 176.323 176.600 0.141 0.000 1.117 68 E CA -0.764 55.718 56.400 0.136 0.000 0.913 68 E CB 0.972 30.719 29.700 0.077 0.000 1.057 68 E HN 0.692 nan 8.360 nan 0.000 0.432 69 H N -0.183 118.894 119.070 0.010 0.000 2.495 69 H HA 0.466 5.022 4.556 -0.000 0.000 0.348 69 H C -0.486 174.855 175.328 0.020 0.000 1.113 69 H CA -0.706 55.350 56.048 0.012 0.000 1.195 69 H CB 1.188 30.954 29.762 0.008 0.000 1.521 69 H HN 0.547 nan 8.280 nan 0.000 0.509 70 I N 0.036 120.652 120.570 0.076 0.000 2.892 70 I HA 0.669 4.839 4.170 -0.000 0.000 0.306 70 I C -2.226 173.943 176.117 0.087 0.000 1.078 70 I CA -2.484 58.855 61.300 0.066 0.000 1.032 70 I CB 1.480 39.499 38.000 0.033 0.000 1.229 70 I HN 0.349 nan 8.210 nan 0.000 0.435 71 P HA 0.182 nan 4.420 nan 0.000 0.267 71 P C -1.253 176.122 177.300 0.126 0.000 1.200 71 P CA 0.184 63.336 63.100 0.088 0.000 0.772 71 P CB 0.242 31.968 31.700 0.044 0.000 0.855 72 F N 1.623 121.575 119.950 0.002 0.000 2.443 72 F HA 0.574 5.101 4.527 -0.000 0.000 0.335 72 F C -0.046 175.760 175.800 0.011 0.000 1.104 72 F CA 0.019 58.019 58.000 -0.000 0.000 1.013 72 F CB 1.390 40.384 39.000 -0.009 0.000 1.136 72 F HN 0.217 nan 8.300 nan 0.000 0.470 73 S N 2.817 117.937 115.700 -0.967 0.000 2.697 73 S HA 0.560 5.030 4.470 -0.000 0.000 0.289 73 S C -2.046 171.951 174.600 -1.006 0.000 1.149 73 S CA -0.546 57.187 58.200 -0.778 0.000 0.850 73 S CB 1.538 64.547 63.200 -0.318 0.000 1.151 73 S HN 0.821 nan 8.310 nan 0.000 0.491 74 H N -0.244 118.493 119.070 -0.553 0.000 3.038 74 H HA 0.485 5.041 4.556 -0.000 0.000 0.362 74 H C -1.354 173.832 175.328 -0.235 0.000 1.167 74 H CA -0.207 55.641 56.048 -0.332 0.000 1.197 74 H CB 1.214 30.910 29.762 -0.109 0.000 1.840 74 H HN 0.454 nan 8.280 nan 0.000 0.540 75 T N 4.954 119.100 114.554 -0.681 0.000 2.743 75 T HA 0.324 4.674 4.350 -0.000 0.000 0.293 75 T C 0.006 173.974 174.700 -1.219 0.000 0.945 75 T CA -0.586 61.063 62.100 -0.751 0.000 1.030 75 T CB 0.289 68.814 68.868 -0.571 0.000 0.912 75 T HN 0.481 nan 8.240 nan 0.000 0.483 76 R N 2.632 122.616 120.500 -0.861 0.000 2.460 76 R HA 0.489 4.829 4.340 -0.000 0.000 0.303 76 R C -1.270 174.708 176.300 -0.536 0.000 0.968 76 R CA -0.593 55.145 56.100 -0.604 0.000 0.889 76 R CB 0.748 30.943 30.300 -0.174 0.000 1.123 76 R HN 0.600 nan 8.270 nan 0.000 0.455 77 Y N 3.276 123.539 120.300 -0.061 0.000 2.457 77 Y HA 0.431 4.982 4.550 0.000 0.000 0.333 77 Y C -1.748 174.148 175.900 -0.006 0.000 1.119 77 Y CA -2.661 55.418 58.100 -0.036 0.000 1.143 77 Y CB 0.966 39.407 38.460 -0.032 0.000 1.230 77 Y HN 0.562 nan 8.280 nan 0.000 0.469 78 P HA 0.040 nan 4.420 nan 0.000 0.270 78 P C 0.252 177.610 177.300 0.097 0.000 1.223 78 P CA -0.001 63.157 63.100 0.096 0.000 0.785 78 P CB 0.791 32.532 31.700 0.069 0.000 0.923 79 E N 0.620 120.862 120.200 0.070 0.000 2.097 79 E HA -0.305 4.045 4.350 -0.000 0.000 0.196 79 E C 1.766 178.394 176.600 0.047 0.000 1.000 79 E CA 1.237 57.674 56.400 0.061 0.000 0.804 79 E CB -0.103 29.624 29.700 0.045 0.000 0.740 79 E HN 0.582 nan 8.360 nan 0.000 0.454 80 Q N 0.908 120.731 119.800 0.038 0.000 2.124 80 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 80 Q C 2.025 178.035 176.000 0.016 0.000 0.977 80 Q CA 1.503 57.321 55.803 0.025 0.000 0.850 80 Q CB 0.018 28.768 28.738 0.021 0.000 0.901 80 Q HN 0.272 nan 8.270 nan 0.000 0.429 81 E N -0.203 120.009 120.200 0.021 0.000 2.107 81 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 81 E C 2.060 178.624 176.600 -0.060 0.000 0.982 81 E CA 0.879 57.267 56.400 -0.021 0.000 0.809 81 E CB -0.008 29.695 29.700 0.004 0.000 0.756 81 E HN 0.432 nan 8.360 nan 0.000 0.459 82 M N -0.027 119.582 119.600 0.015 0.000 2.108 82 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 82 M C 2.373 178.676 176.300 0.005 0.000 1.066 82 M CA 1.574 56.888 55.300 0.022 0.000 1.107 82 M CB -0.191 32.466 32.600 0.096 0.000 1.356 82 M HN 0.006 nan 8.290 nan 0.000 0.406 83 R N -0.221 120.289 120.500 0.016 0.000 2.083 83 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 83 R C 2.235 178.544 176.300 0.014 0.000 1.137 83 R CA 1.810 57.921 56.100 0.018 0.000 0.951 83 R CB -0.422 29.890 30.300 0.019 0.000 0.851 83 R HN 0.352 nan 8.270 nan 0.000 0.434 84 M N 0.241 119.839 119.600 -0.003 0.000 2.086 84 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 84 M C 2.203 178.496 176.300 -0.011 0.000 1.067 84 M CA 1.714 57.011 55.300 -0.005 0.000 1.116 84 M CB 0.047 32.632 32.600 -0.024 0.000 1.348 84 M HN -0.008 nan 8.290 nan 0.000 0.407 85 R N -0.522 119.938 120.500 -0.066 0.000 2.081 85 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 85 R C 2.355 178.667 176.300 0.020 0.000 1.131 85 R CA 1.917 57.963 56.100 -0.090 0.000 0.960 85 R CB -0.577 29.563 30.300 -0.267 0.000 0.856 85 R HN 0.552 nan 8.270 nan 0.000 0.436 86 S N 0.159 115.882 115.700 0.039 0.000 2.414 86 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 86 S C 2.018 176.731 174.600 0.189 0.000 1.022 86 S CA 0.822 59.098 58.200 0.126 0.000 0.958 86 S CB -0.028 63.224 63.200 0.087 0.000 0.797 86 S HN 0.158 nan 8.310 nan 0.000 0.493 87 Q N 1.727 121.607 119.800 0.133 0.000 2.050 87 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 87 Q C 1.964 178.072 176.000 0.181 0.000 0.980 87 Q CA 2.140 58.041 55.803 0.163 0.000 0.840 87 Q CB -0.593 28.205 28.738 0.099 0.000 0.898 87 Q HN 0.762 nan 8.270 nan 0.000 0.424 88 E N -1.127 119.149 120.200 0.126 0.000 2.106 88 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 88 E C 1.596 178.269 176.600 0.121 0.000 0.984 88 E CA 0.957 57.413 56.400 0.093 0.000 0.806 88 E CB -0.213 29.527 29.700 0.066 0.000 0.750 88 E HN 0.442 nan 8.360 nan 0.000 0.458 89 F N -0.148 119.813 119.950 0.018 0.000 2.206 89 F HA -0.213 4.313 4.527 -0.000 0.000 0.298 89 F C 2.159 177.977 175.800 0.031 0.000 1.090 89 F CA 1.052 59.060 58.000 0.013 0.000 1.323 89 F CB -0.017 38.996 39.000 0.022 0.000 1.028 89 F HN 0.090 nan 8.300 nan 0.000 0.492 90 Y N 1.431 121.725 120.300 -0.010 0.000 2.145 90 Y HA -0.198 4.351 4.550 -0.001 0.000 0.286 90 Y C 2.124 177.952 175.900 -0.120 0.000 1.145 90 Y CA 2.125 60.172 58.100 -0.088 0.000 1.148 90 Y CB -0.883 37.575 38.460 -0.002 0.000 0.981 90 Y HN 0.172 nan 8.280 nan 0.000 0.507 91 E N 0.228 120.155 120.200 -0.456 0.000 2.110 91 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 91 E C 2.127 178.509 176.600 -0.364 0.000 0.988 91 E CA 1.347 57.459 56.400 -0.480 0.000 0.804 91 E CB -0.359 29.224 29.700 -0.195 0.000 0.745 91 E HN 0.535 nan 8.360 nan 0.000 0.458 92 L N 0.753 121.808 121.223 -0.279 0.000 2.017 92 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 92 L C 2.069 178.750 176.870 -0.315 0.000 1.073 92 L CA 1.489 56.183 54.840 -0.243 0.000 0.745 92 L CB -0.101 41.845 42.059 -0.188 0.000 0.894 92 L HN 0.116 nan 8.230 nan 0.000 0.432 93 L N -0.320 120.631 121.223 -0.452 0.000 2.201 93 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 93 L C 2.098 178.790 176.870 -0.296 0.000 1.105 93 L CA 1.165 55.771 54.840 -0.390 0.000 0.775 93 L CB -0.644 41.140 42.059 -0.457 0.000 0.913 93 L HN 0.419 nan 8.230 nan 0.000 0.440 94 N N 0.503 118.963 118.700 -0.401 0.000 2.459 94 N HA -0.135 4.605 4.740 -0.000 0.000 0.181 94 N C 1.551 176.932 175.510 -0.215 0.000 1.046 94 N CA 0.956 53.803 53.050 -0.339 0.000 0.904 94 N CB 0.129 38.257 38.487 -0.600 0.000 0.964 94 N HN 0.189 nan 8.380 nan 0.000 0.444 95 K N -0.150 120.126 120.400 -0.207 0.000 2.432 95 K HA 0.022 4.342 4.320 -0.000 0.000 0.196 95 K C 0.464 177.004 176.600 -0.100 0.000 1.038 95 K CA -0.083 56.125 56.287 -0.132 0.000 0.986 95 K CB 0.189 32.620 32.500 -0.117 0.000 0.782 95 K HN 0.116 nan 8.250 nan 0.000 0.485 96 R N 2.067 122.499 120.500 -0.113 0.000 2.484 96 R HA 0.019 4.359 4.340 -0.000 0.000 0.293 96 R C -0.615 175.648 176.300 -0.061 0.000 1.023 96 R CA 0.367 56.417 56.100 -0.084 0.000 1.037 96 R CB 0.423 30.666 30.300 -0.094 0.000 0.951 96 R HN -0.082 nan 8.270 nan 0.000 0.418 97 R N 2.015 122.489 120.500 -0.043 0.000 2.744 97 R HA 0.234 4.574 4.340 -0.000 0.000 0.279 97 R C -0.766 175.515 176.300 -0.031 0.000 0.977 97 R CA -0.905 55.179 56.100 -0.028 0.000 0.906 97 R CB 2.167 32.461 30.300 -0.010 0.000 1.197 97 R HN 0.589 nan 8.270 nan 0.000 0.463 98 S N 0.955 116.637 115.700 -0.030 0.000 2.481 98 S HA 0.169 4.639 4.470 -0.000 0.000 0.282 98 S C 0.093 174.666 174.600 -0.046 0.000 1.243 98 S CA -0.340 57.830 58.200 -0.051 0.000 1.078 98 S CB 0.314 63.487 63.200 -0.046 0.000 0.916 98 S HN 0.208 nan 8.310 nan 0.000 0.495 99 V N 5.622 125.492 119.914 -0.074 0.000 2.384 99 V HA 0.359 4.479 4.120 -0.000 0.000 0.287 99 V C 0.754 176.741 176.094 -0.179 0.000 1.020 99 V CA -0.619 61.656 62.300 -0.041 0.000 0.850 99 V CB 1.512 33.339 31.823 0.007 0.000 0.987 99 V HN 0.822 nan 8.190 nan 0.000 0.436 100 R N 3.318 123.644 120.500 -0.290 0.000 2.468 100 R HA 0.333 4.673 4.340 -0.000 0.000 0.280 100 R C -0.999 174.796 176.300 -0.841 0.000 0.963 100 R CA 0.203 55.933 56.100 -0.616 0.000 1.083 100 R CB 0.301 30.201 30.300 -0.667 0.000 1.200 100 R HN 0.574 nan 8.270 nan 0.000 0.541 101 F N 1.269 121.251 119.950 0.054 0.000 2.646 101 F HA 0.395 4.922 4.527 -0.000 0.000 0.364 101 F C -0.360 175.473 175.800 0.055 0.000 1.137 101 F CA -1.099 56.946 58.000 0.074 0.000 1.085 101 F CB 1.038 40.064 39.000 0.044 0.000 1.331 101 F HN -0.238 nan 8.300 nan 0.000 0.472 102 I N 1.322 121.998 120.570 0.176 0.000 2.359 102 I HA 0.263 4.433 4.170 -0.000 0.000 0.294 102 I C 0.665 176.867 176.117 0.142 0.000 0.987 102 I CA -0.547 60.829 61.300 0.125 0.000 1.225 102 I CB 1.553 39.595 38.000 0.070 0.000 1.366 102 I HN 0.437 nan 8.210 nan 0.000 0.466 103 S N 3.375 119.159 115.700 0.141 0.000 2.573 103 S HA 0.035 4.505 4.470 -0.000 0.000 0.277 103 S C 1.295 175.966 174.600 0.118 0.000 1.346 103 S CA 0.067 58.344 58.200 0.128 0.000 1.034 103 S CB 0.564 63.858 63.200 0.157 0.000 0.879 103 S HN 0.751 nan 8.310 nan 0.000 0.528 104 S N 2.093 117.842 115.700 0.082 0.000 2.593 104 S HA 0.120 4.590 4.470 -0.000 0.000 0.217 104 S C 0.458 175.079 174.600 0.034 0.000 0.966 104 S CA -0.218 58.020 58.200 0.064 0.000 0.914 104 S CB -0.317 62.904 63.200 0.035 0.000 0.776 104 S HN 0.832 nan 8.310 nan 0.000 0.523 105 E N 2.035 122.275 120.200 0.067 0.000 2.415 105 E HA -0.039 4.311 4.350 -0.000 0.000 0.263 105 E C -0.402 176.289 176.600 0.153 0.000 0.995 105 E CA -0.395 56.033 56.400 0.047 0.000 0.915 105 E CB 0.322 30.094 29.700 0.121 0.000 0.951 105 E HN 0.446 nan 8.360 nan 0.000 0.449 106 H N 1.700 120.850 119.070 0.132 0.000 2.871 106 H HA 0.089 4.644 4.556 -0.000 0.000 0.355 106 H C 0.092 175.506 175.328 0.142 0.000 1.092 106 H CA 0.074 56.184 56.048 0.103 0.000 1.420 106 H CB 0.531 30.337 29.762 0.072 0.000 1.400 106 H HN 0.331 nan 8.280 nan 0.000 0.604 107 V N 0.284 120.309 119.914 0.185 0.000 2.864 107 V HA 0.535 4.655 4.120 -0.000 0.000 0.314 107 V C -2.460 173.665 176.094 0.052 0.000 1.073 107 V CA -2.456 59.882 62.300 0.063 0.000 0.956 107 V CB 1.430 33.172 31.823 -0.137 0.000 1.023 107 V HN 0.514 nan 8.190 nan 0.000 0.435 108 P HA 0.302 nan 4.420 nan 0.000 0.271 108 P C 0.741 178.040 177.300 -0.001 0.000 1.226 108 P CA -0.369 62.748 63.100 0.028 0.000 0.765 108 P CB 0.570 32.289 31.700 0.032 0.000 0.835 109 M N 1.675 121.272 119.600 -0.006 0.000 2.202 109 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 109 M C 1.728 178.019 176.300 -0.016 0.000 1.063 109 M CA 1.601 56.892 55.300 -0.015 0.000 1.097 109 M CB -1.015 31.576 32.600 -0.015 0.000 1.382 109 M HN 0.547 nan 8.290 nan 0.000 0.413 110 E N -0.261 119.933 120.200 -0.010 0.000 2.110 110 E HA -0.150 4.199 4.350 -0.000 0.000 0.193 110 E C 1.913 178.501 176.600 -0.020 0.000 0.988 110 E CA 1.184 57.578 56.400 -0.011 0.000 0.804 110 E CB 0.254 29.952 29.700 -0.003 0.000 0.745 110 E HN 0.276 nan 8.360 nan 0.000 0.458 111 V N 1.447 121.348 119.914 -0.022 0.000 2.358 111 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 111 V C 2.347 178.410 176.094 -0.052 0.000 1.047 111 V CA 1.055 63.334 62.300 -0.035 0.000 1.035 111 V CB -0.353 31.449 31.823 -0.036 0.000 0.658 111 V HN 0.359 nan 8.190 nan 0.000 0.452 112 I N 0.279 120.819 120.570 -0.050 0.000 2.163 112 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 112 I C 2.532 178.608 176.117 -0.069 0.000 1.085 112 I CA 1.689 62.954 61.300 -0.058 0.000 1.347 112 I CB -1.281 36.694 38.000 -0.040 0.000 1.044 112 I HN 0.463 nan 8.210 nan 0.000 0.408 113 E N 0.742 120.911 120.200 -0.052 0.000 2.058 113 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 113 E C 1.872 178.426 176.600 -0.077 0.000 0.997 113 E CA 1.343 57.710 56.400 -0.055 0.000 0.801 113 E CB -0.159 29.523 29.700 -0.030 0.000 0.746 113 E HN 0.490 nan 8.360 nan 0.000 0.450 114 N N 0.437 119.099 118.700 -0.064 0.000 2.244 114 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 114 N C 2.055 177.507 175.510 -0.097 0.000 1.016 114 N CA 1.391 54.402 53.050 -0.065 0.000 0.866 114 N CB -0.291 38.170 38.487 -0.043 0.000 0.980 114 N HN 0.211 nan 8.380 nan 0.000 0.430 115 V N -1.270 118.576 119.914 -0.113 0.000 2.453 115 V HA 0.003 4.123 4.120 -0.000 0.000 0.247 115 V C 2.022 177.969 176.094 -0.246 0.000 1.048 115 V CA 1.035 63.249 62.300 -0.143 0.000 1.049 115 V CB -0.623 31.129 31.823 -0.120 0.000 0.672 115 V HN 0.087 nan 8.190 nan 0.000 0.457 116 I N 0.001 120.397 120.570 -0.290 0.000 2.286 116 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 116 I C 2.828 178.679 176.117 -0.444 0.000 1.104 116 I CA 1.572 62.559 61.300 -0.522 0.000 1.397 116 I CB -0.371 37.375 38.000 -0.422 0.000 1.072 116 I HN 0.233 nan 8.210 nan 0.000 0.417 117 K N 0.949 121.210 120.400 -0.232 0.000 2.103 117 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 117 K C 2.252 178.760 176.600 -0.152 0.000 1.048 117 K CA 1.566 57.766 56.287 -0.145 0.000 0.930 117 K CB -0.265 32.191 32.500 -0.072 0.000 0.716 117 K HN 0.316 nan 8.250 nan 0.000 0.444 118 A N 1.645 124.368 122.820 -0.162 0.000 1.877 118 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 118 A C 2.413 179.880 177.584 -0.194 0.000 1.186 118 A CA 1.939 53.897 52.037 -0.132 0.000 0.620 118 A CB -0.723 18.215 19.000 -0.103 0.000 0.822 118 A HN 0.342 nan 8.150 nan 0.000 0.443 119 A N -0.554 122.074 122.820 -0.321 0.000 1.940 119 A HA 0.072 4.392 4.320 -0.000 0.000 0.219 119 A C 2.296 179.576 177.584 -0.506 0.000 1.176 119 A CA 1.880 53.666 52.037 -0.418 0.000 0.631 119 A CB -1.316 17.298 19.000 -0.644 0.000 0.814 119 A HN 0.862 nan 8.150 nan 0.000 0.446 120 G N -0.873 107.676 108.800 -0.419 0.000 2.679 120 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.212 120 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.212 120 G C 1.348 176.259 174.900 0.019 0.000 1.137 120 G CA 1.515 46.484 45.100 -0.218 0.000 0.787 120 G HN 0.711 nan 8.290 nan 0.000 0.534 121 T N -1.957 112.572 114.554 -0.042 0.000 3.129 121 T HA 0.552 4.902 4.350 -0.000 0.000 0.251 121 T C 1.252 176.002 174.700 0.082 0.000 1.117 121 T CA 0.373 62.507 62.100 0.057 0.000 1.034 121 T CB 0.166 69.048 68.868 0.023 0.000 0.968 121 T HN 0.320 nan 8.240 nan 0.000 0.526 122 A N 3.429 126.247 122.820 -0.003 0.000 2.466 122 A HA 0.517 4.836 4.320 -0.000 0.000 0.238 122 A C -1.620 176.138 177.584 0.290 0.000 1.074 122 A CA -1.243 50.827 52.037 0.055 0.000 0.774 122 A CB -0.201 18.710 19.000 -0.148 0.000 1.015 122 A HN 0.409 nan 8.150 nan 0.000 0.498 123 P HA 0.308 nan 4.420 nan 0.000 0.272 123 P C -0.462 177.053 177.300 0.359 0.000 1.240 123 P CA -0.031 63.217 63.100 0.248 0.000 0.791 123 P CB 0.967 32.751 31.700 0.140 0.000 0.978 124 S N -1.287 114.577 115.700 0.273 0.000 2.556 124 S HA 0.605 5.075 4.470 -0.000 0.000 0.271 124 S C -0.039 174.648 174.600 0.145 0.000 1.135 124 S CA -0.795 57.520 58.200 0.191 0.000 0.858 124 S CB 0.989 64.162 63.200 -0.044 0.000 1.114 124 S HN 0.588 nan 8.310 nan 0.000 0.468 125 G N 0.565 109.470 108.800 0.175 0.000 2.254 125 G HA2 0.509 4.469 3.960 -0.000 0.000 0.253 125 G HA3 0.509 4.469 3.960 -0.000 0.000 0.253 125 G C 1.032 176.057 174.900 0.208 0.000 1.246 125 G CA 0.062 45.312 45.100 0.251 0.000 0.946 125 G HN 2.282 nan 8.290 nan 0.000 0.474 126 A N 2.528 125.440 122.820 0.154 0.000 2.799 126 A HA -0.205 4.115 4.320 -0.000 0.000 0.287 126 A C 1.102 178.788 177.584 0.171 0.000 1.484 126 A CA 1.810 53.924 52.037 0.129 0.000 0.813 126 A CB -2.312 16.750 19.000 0.102 0.000 1.009 126 A HN 2.769 nan 8.150 nan 0.000 0.545 127 H N -2.015 117.071 119.070 0.027 0.000 2.672 127 H HA -0.173 4.383 4.556 -0.000 0.000 0.325 127 H C 1.084 176.369 175.328 -0.071 0.000 1.158 127 H CA 2.431 58.472 56.048 -0.011 0.000 1.134 127 H CB -1.520 28.246 29.762 0.007 0.000 1.553 127 H HN 1.279 nan 8.280 nan 0.000 0.419 128 T N -2.737 111.658 114.554 -0.266 0.000 3.037 128 T HA 0.097 4.447 4.350 -0.000 0.000 0.252 128 T C 0.817 175.068 174.700 -0.749 0.000 1.073 128 T CA 0.262 62.090 62.100 -0.453 0.000 1.091 128 T CB 0.141 68.750 68.868 -0.432 0.000 0.935 128 T HN 0.575 nan 8.240 nan 0.000 0.488 129 E N 2.086 121.750 120.200 -0.894 0.000 2.228 129 E HA -0.112 4.238 4.350 -0.000 0.000 0.213 129 E C -2.208 173.418 176.600 -1.623 0.000 1.282 129 E CA 0.258 55.745 56.400 -1.522 0.000 0.707 129 E CB -0.966 28.270 29.700 -0.774 0.000 1.150 129 E HN 0.513 nan 8.360 nan 0.000 0.362 130 P HA 0.033 nan 4.420 nan 0.000 0.220 130 P C -0.932 176.171 177.300 -0.327 0.000 1.793 130 P CA 0.119 62.752 63.100 -0.778 0.000 0.917 130 P CB -0.817 30.483 31.700 -0.666 0.000 1.755 131 W N -1.142 120.118 121.300 -0.067 0.000 2.844 131 W HA 0.712 5.372 4.660 0.000 0.000 0.340 131 W C -0.933 175.497 176.519 -0.148 0.000 1.093 131 W CA -1.285 55.965 57.345 -0.158 0.000 1.212 131 W CB 0.109 29.435 29.460 -0.223 0.000 1.422 131 W HN -0.339 nan 8.180 nan 0.000 0.515 132 T N 2.805 117.370 114.554 0.019 0.000 2.841 132 T HA 0.530 4.880 4.350 -0.000 0.000 0.285 132 T C -1.511 173.119 174.700 -0.117 0.000 0.991 132 T CA -0.478 61.655 62.100 0.054 0.000 0.966 132 T CB 0.550 69.450 68.868 0.053 0.000 0.962 132 T HN 0.223 nan 8.240 nan 0.000 0.438 133 F N 2.289 122.359 119.950 0.201 0.000 2.361 133 F HA 0.540 5.067 4.527 -0.000 0.000 0.364 133 F C 0.107 175.992 175.800 0.141 0.000 1.117 133 F CA -0.965 57.128 58.000 0.154 0.000 1.071 133 F CB 1.130 40.178 39.000 0.079 0.000 1.188 133 F HN 0.177 nan 8.300 nan 0.000 0.464 134 V N 4.566 124.658 119.914 0.298 0.000 2.435 134 V HA 0.510 4.630 4.120 -0.000 0.000 0.290 134 V C -0.420 175.788 176.094 0.190 0.000 1.030 134 V CA -0.792 61.641 62.300 0.222 0.000 0.881 134 V CB 1.929 33.898 31.823 0.245 0.000 0.983 134 V HN 0.452 nan 8.190 nan 0.000 0.445 135 V N 5.714 125.709 119.914 0.135 0.000 2.419 135 V HA 0.418 4.538 4.120 -0.000 0.000 0.287 135 V C -0.473 175.670 176.094 0.082 0.000 1.017 135 V CA -0.392 61.971 62.300 0.105 0.000 0.844 135 V CB 2.022 33.895 31.823 0.084 0.000 1.011 135 V HN 0.637 nan 8.190 nan 0.000 0.429 136 V N 5.992 125.954 119.914 0.080 0.000 2.417 136 V HA 0.491 4.610 4.120 -0.000 0.000 0.291 136 V C 0.489 176.618 176.094 0.057 0.000 1.024 136 V CA -0.502 61.839 62.300 0.069 0.000 0.861 136 V CB 1.642 33.513 31.823 0.080 0.000 0.985 136 V HN 0.858 nan 8.190 nan 0.000 0.436 137 K N 1.261 121.687 120.400 0.044 0.000 2.474 137 K HA 0.160 4.480 4.320 -0.000 0.000 0.204 137 K C 0.231 176.854 176.600 0.039 0.000 1.220 137 K CA -0.248 56.061 56.287 0.036 0.000 0.966 137 K CB 0.575 33.081 32.500 0.010 0.000 1.049 137 K HN 0.780 nan 8.250 nan 0.000 0.554 138 D N 2.489 122.912 120.400 0.038 0.000 2.434 138 D HA -0.010 4.630 4.640 -0.000 0.000 0.252 138 D C -1.790 174.543 176.300 0.054 0.000 1.185 138 D CA -1.424 52.599 54.000 0.039 0.000 0.886 138 D CB 1.230 42.051 40.800 0.036 0.000 1.148 138 D HN -0.145 nan 8.370 nan 0.000 0.483 139 P HA -0.165 nan 4.420 nan 0.000 0.216 139 P C 0.644 177.988 177.300 0.075 0.000 1.153 139 P CA 1.026 64.161 63.100 0.059 0.000 0.858 139 P CB 0.186 31.909 31.700 0.038 0.000 0.789 140 D N -1.358 119.080 120.400 0.062 0.000 2.117 140 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 140 D C 1.840 178.200 176.300 0.100 0.000 0.982 140 D CA 1.205 55.254 54.000 0.082 0.000 0.828 140 D CB -0.385 40.449 40.800 0.056 0.000 0.967 140 D HN 0.092 nan 8.370 nan 0.000 0.464 141 M N 1.404 121.050 119.600 0.075 0.000 2.132 141 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 141 M C 1.791 178.140 176.300 0.080 0.000 1.065 141 M CA 1.494 56.836 55.300 0.069 0.000 1.122 141 M CB -0.037 32.597 32.600 0.057 0.000 1.365 141 M HN -0.221 nan 8.290 nan 0.000 0.411 142 K N -1.454 119.002 120.400 0.093 0.000 2.097 142 K HA -0.217 4.103 4.320 -0.000 0.000 0.206 142 K C 2.266 178.932 176.600 0.110 0.000 1.049 142 K CA 1.493 57.838 56.287 0.098 0.000 0.933 142 K CB -0.583 31.979 32.500 0.103 0.000 0.717 142 K HN 0.564 nan 8.250 nan 0.000 0.442 143 H N 1.059 120.146 119.070 0.027 0.000 2.395 143 H HA -0.038 4.518 4.556 -0.000 0.000 0.299 143 H C 1.702 177.040 175.328 0.017 0.000 1.070 143 H CA 1.404 57.463 56.048 0.018 0.000 1.356 143 H CB 0.436 30.208 29.762 0.017 0.000 1.401 143 H HN 0.042 nan 8.280 nan 0.000 0.524 144 K N 0.355 120.763 120.400 0.013 0.000 2.057 144 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 144 K C 2.278 178.852 176.600 -0.043 0.000 1.049 144 K CA 1.280 57.548 56.287 -0.032 0.000 0.931 144 K CB 0.006 32.519 32.500 0.022 0.000 0.714 144 K HN 0.216 nan 8.250 nan 0.000 0.440 145 I N 0.691 121.258 120.570 -0.005 0.000 2.194 145 I HA -0.364 3.806 4.170 -0.000 0.000 0.246 145 I C 2.582 178.675 176.117 -0.040 0.000 1.093 145 I CA 1.390 62.691 61.300 0.002 0.000 1.355 145 I CB -0.230 37.794 38.000 0.039 0.000 1.046 145 I HN 0.167 nan 8.210 nan 0.000 0.413 146 R N 1.082 121.531 120.500 -0.086 0.000 2.075 146 R HA -0.190 4.150 4.340 -0.000 0.000 0.232 146 R C 2.128 178.331 176.300 -0.162 0.000 1.126 146 R CA 1.621 57.642 56.100 -0.132 0.000 0.963 146 R CB -0.148 30.063 30.300 -0.149 0.000 0.858 146 R HN 0.380 nan 8.270 nan 0.000 0.435 147 E N 0.269 120.330 120.200 -0.230 0.000 2.085 147 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 147 E C 2.019 178.570 176.600 -0.081 0.000 0.994 147 E CA 1.713 58.010 56.400 -0.171 0.000 0.801 147 E CB -0.111 29.477 29.700 -0.186 0.000 0.743 147 E HN 0.411 nan 8.360 nan 0.000 0.453 148 I N 0.734 121.269 120.570 -0.059 0.000 2.163 148 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 148 I C 2.322 178.428 176.117 -0.017 0.000 1.081 148 I CA 1.039 62.323 61.300 -0.027 0.000 1.353 148 I CB -0.148 37.846 38.000 -0.010 0.000 1.054 148 I HN 0.104 nan 8.210 nan 0.000 0.407 149 I N 0.434 120.993 120.570 -0.019 0.000 2.226 149 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 149 I C 2.396 178.521 176.117 0.013 0.000 1.100 149 I CA 1.484 62.783 61.300 -0.002 0.000 1.374 149 I CB -0.447 37.551 38.000 -0.003 0.000 1.057 149 I HN 0.284 nan 8.210 nan 0.000 0.413 150 E N 0.495 120.695 120.200 -0.001 0.000 2.106 150 E HA -0.270 4.080 4.350 -0.000 0.000 0.192 150 E C 2.038 178.674 176.600 0.061 0.000 0.984 150 E CA 1.137 57.569 56.400 0.053 0.000 0.806 150 E CB -0.131 29.594 29.700 0.042 0.000 0.750 150 E HN 0.515 nan 8.360 nan 0.000 0.458 151 E N 0.948 121.155 120.200 0.011 0.000 2.106 151 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 151 E C 1.853 178.443 176.600 -0.017 0.000 0.984 151 E CA 0.973 57.365 56.400 -0.013 0.000 0.806 151 E CB 0.188 29.875 29.700 -0.022 0.000 0.750 151 E HN 0.010 nan 8.360 nan 0.000 0.458 152 E N 0.471 120.669 120.200 -0.002 0.000 2.112 152 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 152 E C 1.850 178.456 176.600 0.009 0.000 0.979 152 E CA 0.810 57.206 56.400 -0.006 0.000 0.814 152 E CB 0.114 29.813 29.700 -0.003 0.000 0.762 152 E HN 0.197 nan 8.360 nan 0.000 0.460 153 E N 0.338 120.576 120.200 0.063 0.000 2.150 153 E HA -0.195 4.154 4.350 -0.000 0.000 0.193 153 E C 1.886 178.614 176.600 0.214 0.000 0.985 153 E CA 0.816 57.308 56.400 0.154 0.000 0.814 153 E CB -0.071 29.784 29.700 0.258 0.000 0.752 153 E HN 0.481 nan 8.360 nan 0.000 0.466 154 E N 0.785 121.033 120.200 0.079 0.000 2.077 154 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 154 E C 2.138 178.639 176.600 -0.166 0.000 0.989 154 E CA 0.935 57.224 56.400 -0.185 0.000 0.800 154 E CB -0.103 29.375 29.700 -0.371 0.000 0.746 154 E HN 0.196 nan 8.360 nan 0.000 0.452 155 I N 1.417 121.924 120.570 -0.105 0.000 2.315 155 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 155 I C 2.074 178.140 176.117 -0.085 0.000 1.117 155 I CA 0.662 61.905 61.300 -0.096 0.000 1.404 155 I CB -0.399 37.556 38.000 -0.074 0.000 1.071 155 I HN 0.140 nan 8.210 nan 0.000 0.419 156 N N 0.499 119.152 118.700 -0.078 0.000 2.120 156 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 156 N C 1.852 177.215 175.510 -0.244 0.000 1.024 156 N CA 1.657 54.597 53.050 -0.185 0.000 0.852 156 N CB -0.524 37.812 38.487 -0.253 0.000 1.003 156 N HN 0.387 nan 8.380 nan 0.000 0.424 157 Y N 1.418 121.630 120.300 -0.146 0.000 2.220 157 Y HA -0.043 4.507 4.550 -0.000 0.000 0.291 157 Y C 2.500 178.328 175.900 -0.120 0.000 1.129 157 Y CA 1.124 59.164 58.100 -0.100 0.000 1.161 157 Y CB -0.260 38.237 38.460 0.061 0.000 0.997 157 Y HN 0.094 nan 8.280 nan 0.000 0.522 158 M N -1.096 118.489 119.600 -0.024 0.000 2.349 158 M HA 0.048 4.527 4.480 -0.000 0.000 0.266 158 M C 1.682 177.950 176.300 -0.055 0.000 1.076 158 M CA 1.955 57.217 55.300 -0.064 0.000 1.126 158 M CB 0.067 32.586 32.600 -0.136 0.000 1.392 158 M HN 0.106 nan 8.290 nan 0.000 0.440 159 K N 0.121 120.480 120.400 -0.068 0.000 2.770 159 K HA 0.227 4.547 4.320 -0.000 0.000 0.195 159 K C 1.889 178.453 176.600 -0.059 0.000 1.515 159 K CA -0.131 56.123 56.287 -0.054 0.000 1.199 159 K CB 0.432 32.903 32.500 -0.048 0.000 1.681 159 K HN 0.091 nan 8.250 nan 0.000 0.586 160 R N 0.374 120.821 120.500 -0.088 0.000 2.119 160 R HA 0.168 4.508 4.340 -0.000 0.000 0.222 160 R C 2.184 178.436 176.300 -0.080 0.000 1.088 160 R CA 1.417 57.473 56.100 -0.074 0.000 0.984 160 R CB -0.067 30.190 30.300 -0.072 0.000 0.884 160 R HN 0.233 nan 8.270 nan 0.000 0.447 161 M N 0.061 119.531 119.600 -0.217 0.000 2.229 161 M HA 0.031 4.511 4.480 -0.000 0.000 0.264 161 M C 0.777 177.135 176.300 0.096 0.000 1.063 161 M CA 1.094 56.263 55.300 -0.219 0.000 1.114 161 M CB -0.054 32.002 32.600 -0.905 0.000 1.387 161 M HN 0.334 nan 8.290 nan 0.000 0.420 162 G N 0.491 109.303 108.800 0.020 0.000 2.692 162 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.686 162 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.686 162 G C -0.062 174.885 174.900 0.077 0.000 1.243 162 G CA -0.303 44.838 45.100 0.068 0.000 0.782 162 G HN 0.328 nan 8.290 nan 0.000 0.625 163 K N 0.246 120.685 120.400 0.065 0.000 2.059 163 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 163 K C 2.686 179.346 176.600 0.099 0.000 1.050 163 K CA 1.911 58.239 56.287 0.069 0.000 0.927 163 K CB -0.035 32.498 32.500 0.055 0.000 0.714 163 K HN 0.489 nan 8.250 nan 0.000 0.447 164 R N -0.074 120.492 120.500 0.111 0.000 2.066 164 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 164 R C 2.151 178.562 176.300 0.184 0.000 1.131 164 R CA 1.452 57.620 56.100 0.113 0.000 0.955 164 R CB -0.273 30.073 30.300 0.077 0.000 0.851 164 R HN 0.368 nan 8.270 nan 0.000 0.432 165 W N 1.098 122.386 121.300 -0.019 0.000 2.333 165 W HA -0.175 4.485 4.660 -0.001 0.000 0.316 165 W C 1.841 178.340 176.519 -0.034 0.000 1.215 165 W CA 1.199 58.523 57.345 -0.035 0.000 1.278 165 W CB -0.881 28.544 29.460 -0.059 0.000 1.154 165 W HN -0.067 nan 8.180 nan 0.000 0.486 166 V N 0.796 120.796 119.914 0.144 0.000 2.282 166 V HA -0.386 3.734 4.120 -0.000 0.000 0.249 166 V C 2.359 178.535 176.094 0.136 0.000 1.057 166 V CA 2.712 65.043 62.300 0.052 0.000 1.032 166 V CB -1.564 30.285 31.823 0.043 0.000 0.645 166 V HN 0.155 nan 8.190 nan 0.000 0.447 167 T N -0.537 114.097 114.554 0.132 0.000 2.720 167 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 167 T C 1.616 176.391 174.700 0.125 0.000 1.037 167 T CA 1.725 63.894 62.100 0.115 0.000 1.144 167 T CB -0.419 68.503 68.868 0.090 0.000 0.864 167 T HN 0.481 nan 8.240 nan 0.000 0.444 168 D N 0.903 121.395 120.400 0.153 0.000 2.310 168 D HA 0.020 4.660 4.640 -0.000 0.000 0.212 168 D C 1.774 178.170 176.300 0.160 0.000 0.965 168 D CA 0.557 54.641 54.000 0.139 0.000 0.879 168 D CB -0.160 40.716 40.800 0.127 0.000 0.921 168 D HN 0.372 nan 8.370 nan 0.000 0.510 169 L N 0.234 121.574 121.223 0.195 0.000 2.509 169 L HA 0.047 4.387 4.340 -0.000 0.000 0.222 169 L C 2.157 179.120 176.870 0.155 0.000 1.123 169 L CA 0.245 55.196 54.840 0.185 0.000 0.856 169 L CB 0.028 42.205 42.059 0.197 0.000 0.985 169 L HN -0.134 nan 8.230 nan 0.000 0.456 170 K N 1.396 121.877 120.400 0.135 0.000 2.103 170 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 170 K C 1.994 178.646 176.600 0.088 0.000 1.048 170 K CA 1.622 57.976 56.287 0.111 0.000 0.930 170 K CB -0.153 32.404 32.500 0.095 0.000 0.716 170 K HN 0.437 nan 8.250 nan 0.000 0.444 171 K N 0.367 120.816 120.400 0.082 0.000 2.362 171 K HA -0.081 4.239 4.320 -0.000 0.000 0.200 171 K C 1.480 178.123 176.600 0.071 0.000 1.046 171 K CA 0.907 57.234 56.287 0.067 0.000 0.952 171 K CB 0.072 32.608 32.500 0.059 0.000 0.753 171 K HN -0.042 nan 8.250 nan 0.000 0.466 172 L N 1.139 122.414 121.223 0.086 0.000 2.477 172 L HA 0.188 4.527 4.340 -0.000 0.000 0.220 172 L C 0.454 177.376 176.870 0.087 0.000 1.106 172 L CA 0.757 55.649 54.840 0.087 0.000 0.851 172 L CB -0.684 41.434 42.059 0.099 0.000 0.994 172 L HN 0.218 nan 8.230 nan 0.000 0.462 173 R N -0.389 120.160 120.500 0.082 0.000 3.758 173 R HA -0.173 4.167 4.340 -0.000 0.000 0.299 173 R C 0.204 176.520 176.300 0.026 0.000 1.182 173 R CA 0.810 56.944 56.100 0.056 0.000 0.809 173 R CB -2.729 27.605 30.300 0.057 0.000 1.249 173 R HN 0.507 nan 8.270 nan 0.000 0.497 174 T N -0.684 113.906 114.554 0.061 0.000 2.899 174 T HA 0.434 4.784 4.350 -0.000 0.000 0.295 174 T C 0.586 175.203 174.700 -0.138 0.000 1.033 174 T CA -0.201 61.914 62.100 0.024 0.000 1.084 174 T CB 1.631 70.588 68.868 0.149 0.000 0.979 174 T HN 0.423 nan 8.240 nan 0.000 0.532 175 N N -0.108 118.351 118.700 -0.401 0.000 3.479 175 N HA 0.374 5.114 4.740 -0.000 0.000 0.336 175 N C 0.057 175.109 175.510 -0.763 0.000 1.623 175 N CA -1.130 51.314 53.050 -1.011 0.000 0.759 175 N CB -0.065 37.638 38.487 -1.308 0.000 2.016 175 N HN 0.798 nan 8.380 nan 0.000 0.637 176 W N -0.882 120.092 121.300 -0.544 0.000 3.139 176 W HA 0.559 5.219 4.660 0.000 0.000 0.260 176 W C -0.567 175.849 176.519 -0.171 0.000 1.312 176 W CA -0.642 56.561 57.345 -0.237 0.000 1.606 176 W CB -0.260 29.101 29.460 -0.165 0.000 1.118 176 W HN 0.113 nan 8.180 nan 0.000 0.675 177 I N 3.417 123.623 120.570 -0.606 0.000 2.325 177 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 177 I C 0.120 176.025 176.117 -0.352 0.000 1.019 177 I CA -0.488 60.578 61.300 -0.389 0.000 1.302 177 I CB 0.927 38.668 38.000 -0.431 0.000 1.401 177 I HN -0.180 nan 8.210 nan 0.000 0.485 178 K N 6.587 126.774 120.400 -0.355 0.000 2.762 178 K HA 0.173 4.493 4.320 -0.000 0.000 0.180 178 K C 0.525 176.774 176.600 -0.585 0.000 1.067 178 K CA -0.166 55.726 56.287 -0.658 0.000 0.973 178 K CB 0.955 33.019 32.500 -0.727 0.000 1.290 178 K HN 0.557 nan 8.250 nan 0.000 0.604 179 E N 0.430 120.409 120.200 -0.368 0.000 2.204 179 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 179 E C 1.191 177.726 176.600 -0.107 0.000 0.990 179 E CA 1.438 57.741 56.400 -0.162 0.000 0.821 179 E CB -0.018 29.651 29.700 -0.052 0.000 0.750 179 E HN 0.564 nan 8.360 nan 0.000 0.477 180 Y N -0.896 119.386 120.300 -0.029 0.000 2.315 180 Y HA -0.142 4.408 4.550 -0.000 0.000 0.288 180 Y C 1.783 177.685 175.900 0.003 0.000 1.154 180 Y CA 0.475 58.563 58.100 -0.020 0.000 1.229 180 Y CB -0.537 37.883 38.460 -0.066 0.000 0.980 180 Y HN -0.035 nan 8.280 nan 0.000 0.540 181 L N 0.398 121.605 121.223 -0.027 0.000 2.191 181 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 181 L C 1.704 178.627 176.870 0.088 0.000 1.103 181 L CA 1.287 56.170 54.840 0.071 0.000 0.769 181 L CB -0.411 41.622 42.059 -0.044 0.000 0.908 181 L HN 0.293 nan 8.230 nan 0.000 0.438 182 D N -1.136 119.309 120.400 0.075 0.000 2.269 182 D HA -0.087 4.552 4.640 -0.000 0.000 0.220 182 D C 2.313 178.672 176.300 0.098 0.000 0.962 182 D CA 1.840 55.903 54.000 0.105 0.000 0.884 182 D CB 0.000 40.870 40.800 0.116 0.000 1.023 182 D HN 0.304 nan 8.370 nan 0.000 0.484 183 T N -0.770 113.845 114.554 0.101 0.000 2.896 183 T HA 0.185 4.535 4.350 -0.000 0.000 0.263 183 T C 1.166 175.934 174.700 0.112 0.000 1.050 183 T CA 0.432 62.592 62.100 0.100 0.000 1.140 183 T CB -0.219 68.710 68.868 0.102 0.000 0.877 183 T HN 0.076 nan 8.240 nan 0.000 0.457 184 A N 3.709 126.608 122.820 0.132 0.000 2.540 184 A HA 0.365 4.685 4.320 -0.000 0.000 0.239 184 A C -0.570 177.075 177.584 0.102 0.000 1.061 184 A CA -0.912 51.191 52.037 0.110 0.000 0.758 184 A CB 0.181 19.245 19.000 0.106 0.000 0.991 184 A HN 0.387 nan 8.150 nan 0.000 0.502 185 P HA 0.066 nan 4.420 nan 0.000 0.231 185 P C -0.082 177.265 177.300 0.078 0.000 1.168 185 P CA 0.720 63.894 63.100 0.123 0.000 0.779 185 P CB 0.171 31.978 31.700 0.177 0.000 0.844 186 V N 0.701 120.647 119.914 0.053 0.000 2.808 186 V HA 0.321 4.441 4.120 -0.000 0.000 0.308 186 V C -0.274 175.847 176.094 0.044 0.000 1.099 186 V CA -0.756 61.568 62.300 0.039 0.000 0.920 186 V CB 2.683 34.513 31.823 0.011 0.000 1.014 186 V HN -0.148 nan 8.190 nan 0.000 0.425 187 L N 5.170 126.428 121.223 0.059 0.000 2.329 187 L HA 0.662 5.001 4.340 -0.000 0.000 0.279 187 L C -0.799 176.115 176.870 0.073 0.000 1.014 187 L CA -0.577 54.302 54.840 0.066 0.000 0.814 187 L CB 2.070 44.181 42.059 0.086 0.000 1.257 187 L HN 0.453 nan 8.230 nan 0.000 0.424 188 I N 3.931 124.543 120.570 0.069 0.000 2.355 188 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 188 I C -0.873 175.303 176.117 0.099 0.000 0.999 188 I CA -0.564 60.801 61.300 0.108 0.000 1.163 188 I CB 1.727 39.796 38.000 0.115 0.000 1.316 188 I HN 0.317 nan 8.210 nan 0.000 0.454 189 L N 7.620 128.920 121.223 0.128 0.000 2.287 189 L HA 0.487 4.827 4.340 -0.000 0.000 0.287 189 L C -0.153 176.742 176.870 0.041 0.000 1.022 189 L CA -0.092 54.773 54.840 0.042 0.000 0.814 189 L CB 1.216 43.331 42.059 0.094 0.000 1.217 189 L HN 0.417 nan 8.230 nan 0.000 0.420 190 I N 3.493 123.990 120.570 -0.123 0.000 2.304 190 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 190 I C -0.680 175.260 176.117 -0.295 0.000 1.018 190 I CA -0.231 60.961 61.300 -0.180 0.000 1.260 190 I CB 0.523 38.429 38.000 -0.157 0.000 1.390 190 I HN 0.351 nan 8.210 nan 0.000 0.475 191 F N 5.806 125.662 119.950 -0.156 0.000 2.436 191 F HA 0.365 4.892 4.527 -0.000 0.000 0.340 191 F C 0.565 176.313 175.800 -0.087 0.000 1.113 191 F CA -0.768 57.174 58.000 -0.097 0.000 1.022 191 F CB 1.501 40.448 39.000 -0.087 0.000 1.128 191 F HN 0.388 nan 8.300 nan 0.000 0.466 192 K N 2.906 123.370 120.400 0.107 0.000 2.144 192 K HA 0.392 4.712 4.320 -0.000 0.000 0.270 192 K C -1.018 175.646 176.600 0.106 0.000 1.005 192 K CA -0.786 55.558 56.287 0.094 0.000 0.932 192 K CB 1.062 33.606 32.500 0.073 0.000 1.021 192 K HN 0.647 nan 8.250 nan 0.000 0.462 193 Q N 2.143 122.010 119.800 0.111 0.000 2.390 193 Q HA 0.079 4.419 4.340 -0.000 0.000 0.249 193 Q C 0.982 177.080 176.000 0.164 0.000 0.996 193 Q CA -0.571 55.326 55.803 0.156 0.000 0.899 193 Q CB 1.519 30.413 28.738 0.260 0.000 1.216 193 Q HN 0.687 nan 8.270 nan 0.000 0.465 194 V N -0.286 119.637 119.914 0.014 0.000 2.970 194 V HA -0.048 4.071 4.120 -0.000 0.000 0.260 194 V C 0.624 176.661 176.094 -0.096 0.000 1.100 194 V CA 1.022 63.317 62.300 -0.009 0.000 1.122 194 V CB -0.994 30.832 31.823 0.005 0.000 0.721 194 V HN 0.839 nan 8.190 nan 0.000 0.483 195 H N -2.078 116.832 119.070 -0.267 0.000 2.918 195 H HA 0.747 5.303 4.556 -0.000 0.000 0.303 195 H C -0.334 174.356 175.328 -1.062 0.000 1.380 195 H CA -0.291 55.289 56.048 -0.780 0.000 1.134 195 H CB 1.334 30.736 29.762 -0.599 0.000 1.842 195 H HN 0.258 nan 8.280 nan 0.000 0.533 196 G N -0.431 107.677 108.800 -1.153 0.000 3.086 196 G HA2 0.557 4.517 3.960 -0.000 0.000 0.282 196 G HA3 0.557 4.517 3.960 -0.000 0.000 0.282 196 G C -1.880 172.482 174.900 -0.895 0.000 1.343 196 G CA -0.756 43.864 45.100 -0.800 0.000 0.895 196 G HN 0.318 nan 8.290 nan 0.000 0.557 201 G N -0.114 108.726 108.800 0.067 0.000 2.299 201 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.237 201 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.237 201 G C 0.079 175.079 174.900 0.167 0.000 1.027 201 G CA 0.661 45.798 45.100 0.063 0.000 0.619 201 G HN 1.033 nan 8.290 nan 0.000 0.513 202 K N 1.476 121.954 120.400 0.129 0.000 2.350 202 K HA 0.323 4.643 4.320 -0.000 0.000 0.279 202 K C 0.423 177.072 176.600 0.081 0.000 1.027 202 K CA -0.448 55.898 56.287 0.099 0.000 0.969 202 K CB 1.444 33.965 32.500 0.034 0.000 0.954 202 K HN 0.429 nan 8.250 nan 0.000 0.474 203 K N 2.815 123.204 120.400 -0.017 0.000 2.401 203 K HA -0.042 4.278 4.320 -0.000 0.000 0.278 203 K C -0.286 176.131 176.600 -0.305 0.000 1.018 203 K CA 0.308 56.404 56.287 -0.317 0.000 0.981 203 K CB 0.434 32.721 32.500 -0.354 0.000 0.933 203 K HN 0.694 nan 8.250 nan 0.000 0.477 204 K N 0.475 120.628 120.400 -0.411 0.000 2.512 204 K HA 0.437 4.757 4.320 -0.000 0.000 0.263 204 K C -1.518 174.850 176.600 -0.387 0.000 0.966 204 K CA -1.111 55.004 56.287 -0.286 0.000 0.851 204 K CB 1.884 34.303 32.500 -0.135 0.000 1.395 204 K HN 0.180 nan 8.250 nan 0.000 0.440 205 V N 2.072 121.803 119.914 -0.305 0.000 2.435 205 V HA 0.258 4.378 4.120 -0.000 0.000 0.290 205 V C -0.899 174.917 176.094 -0.463 0.000 1.030 205 V CA -0.605 61.405 62.300 -0.483 0.000 0.881 205 V CB 1.165 32.601 31.823 -0.645 0.000 0.983 205 V HN 0.761 nan 8.190 nan 0.000 0.445 206 H N 4.964 123.755 119.070 -0.464 0.000 2.700 206 H HA 0.341 4.897 4.556 -0.000 0.000 0.269 206 H C -1.036 174.101 175.328 -0.317 0.000 1.222 206 H CA -0.640 55.218 56.048 -0.317 0.000 1.254 206 H CB 0.362 30.012 29.762 -0.186 0.000 1.413 206 H HN 0.587 nan 8.280 nan 0.000 0.507 207 Y N 1.502 121.819 120.300 0.028 0.000 2.620 207 Y HA -0.129 4.421 4.550 -0.000 0.000 0.330 207 Y C 0.407 176.311 175.900 0.006 0.000 1.186 207 Y CA -0.082 57.960 58.100 -0.097 0.000 1.467 207 Y CB -0.196 38.236 38.460 -0.046 0.000 1.262 207 Y HN 0.601 nan 8.280 nan 0.000 0.550 208 Y N 1.060 121.452 120.300 0.154 0.000 3.108 208 Y HA -0.405 4.144 4.550 -0.000 0.000 0.208 208 Y C 1.546 177.497 175.900 0.086 0.000 1.245 208 Y CA 0.590 58.755 58.100 0.108 0.000 1.171 208 Y CB -1.517 37.010 38.460 0.111 0.000 1.331 208 Y HN 0.789 nan 8.280 nan 0.000 0.534 209 N N 0.672 119.456 118.700 0.139 0.000 2.149 209 N HA -0.250 4.490 4.740 -0.000 0.000 0.188 209 N C 1.620 177.211 175.510 0.135 0.000 1.019 209 N CA 1.666 54.783 53.050 0.111 0.000 0.857 209 N CB -0.266 38.271 38.487 0.085 0.000 0.997 209 N HN 0.793 nan 8.380 nan 0.000 0.426 210 E N 0.989 121.265 120.200 0.128 0.000 2.051 210 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 210 E C 2.168 178.846 176.600 0.130 0.000 0.991 210 E CA 0.905 57.372 56.400 0.112 0.000 0.799 210 E CB -0.028 29.723 29.700 0.086 0.000 0.748 210 E HN 0.404 nan 8.360 nan 0.000 0.449 211 I N 0.493 121.158 120.570 0.158 0.000 2.315 211 I HA -0.243 3.926 4.170 -0.000 0.000 0.248 211 I C 2.431 178.645 176.117 0.161 0.000 1.117 211 I CA 0.779 62.161 61.300 0.137 0.000 1.404 211 I CB -0.141 37.935 38.000 0.127 0.000 1.071 211 I HN 0.084 nan 8.210 nan 0.000 0.419 212 S N 0.412 116.240 115.700 0.213 0.000 2.348 212 S HA -0.138 4.332 4.470 -0.000 0.000 0.221 212 S C 2.091 176.927 174.600 0.393 0.000 1.033 212 S CA 1.315 59.695 58.200 0.299 0.000 1.010 212 S CB -0.334 63.030 63.200 0.274 0.000 0.891 212 S HN 0.224 nan 8.310 nan 0.000 0.442 213 V N 1.793 121.912 119.914 0.342 0.000 2.407 213 V HA -0.124 3.996 4.120 -0.000 0.000 0.248 213 V C 2.326 178.514 176.094 0.158 0.000 1.055 213 V CA 1.740 64.233 62.300 0.321 0.000 1.049 213 V CB -0.866 31.085 31.823 0.213 0.000 0.662 213 V HN 0.415 nan 8.190 nan 0.000 0.455 214 S N -0.196 115.578 115.700 0.124 0.000 2.402 214 S HA -0.017 4.453 4.470 -0.000 0.000 0.229 214 S C 1.878 176.518 174.600 0.067 0.000 1.021 214 S CA 1.212 59.457 58.200 0.076 0.000 0.974 214 S CB -0.250 62.987 63.200 0.062 0.000 0.800 214 S HN 0.504 nan 8.310 nan 0.000 0.484 215 I N 1.801 122.424 120.570 0.089 0.000 2.179 215 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 215 I C 2.727 178.853 176.117 0.015 0.000 1.088 215 I CA 1.080 62.418 61.300 0.063 0.000 1.357 215 I CB -0.501 37.553 38.000 0.090 0.000 1.051 215 I HN 0.268 nan 8.210 nan 0.000 0.409 216 A N 0.026 122.831 122.820 -0.025 0.000 1.917 216 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 216 A C 2.429 179.990 177.584 -0.038 0.000 1.182 216 A CA 2.114 54.049 52.037 -0.170 0.000 0.633 216 A CB -1.332 17.383 19.000 -0.476 0.000 0.819 216 A HN 0.581 nan 8.150 nan 0.000 0.448 217 C N -1.057 118.266 119.300 0.038 0.000 2.425 217 C HA 0.015 4.475 4.460 -0.000 0.000 0.277 217 C C 2.969 177.968 174.990 0.015 0.000 1.280 217 C CA 0.380 59.430 59.018 0.054 0.000 1.744 217 C CB -1.738 26.033 27.740 0.051 0.000 1.989 217 C HN 0.719 nan 8.230 nan 0.000 0.491 218 G N 0.742 109.549 108.800 0.012 0.000 2.446 218 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 218 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 218 G C 1.534 176.436 174.900 0.004 0.000 1.168 218 G CA 0.723 45.830 45.100 0.011 0.000 0.771 218 G HN 0.546 nan 8.290 nan 0.000 0.551 219 L N -0.251 120.963 121.223 -0.016 0.000 2.093 219 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 219 L C 2.769 179.607 176.870 -0.052 0.000 1.085 219 L CA 0.409 55.232 54.840 -0.028 0.000 0.755 219 L CB -0.399 41.619 42.059 -0.068 0.000 0.904 219 L HN 0.206 nan 8.230 nan 0.000 0.435 220 L N -0.279 120.899 121.223 -0.074 0.000 2.056 220 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 220 L C 2.502 179.337 176.870 -0.058 0.000 1.078 220 L CA 1.232 56.014 54.840 -0.096 0.000 0.749 220 L CB -0.020 41.997 42.059 -0.070 0.000 0.901 220 L HN 0.200 nan 8.230 nan 0.000 0.433 221 L N -0.750 120.452 121.223 -0.035 0.000 2.056 221 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 221 L C 2.787 179.634 176.870 -0.039 0.000 1.078 221 L CA 1.069 55.887 54.840 -0.036 0.000 0.749 221 L CB -0.689 41.353 42.059 -0.029 0.000 0.901 221 L HN 0.319 nan 8.230 nan 0.000 0.433 222 A N -0.003 122.806 122.820 -0.019 0.000 1.902 222 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 222 A C 2.487 180.077 177.584 0.010 0.000 1.181 222 A CA 1.815 53.853 52.037 0.002 0.000 0.623 222 A CB -0.695 18.360 19.000 0.093 0.000 0.818 222 A HN 0.413 nan 8.150 nan 0.000 0.443 223 A N -0.605 122.212 122.820 -0.004 0.000 1.969 223 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 223 A C 2.155 179.718 177.584 -0.034 0.000 1.169 223 A CA 1.330 53.358 52.037 -0.015 0.000 0.635 223 A CB -0.492 18.477 19.000 -0.051 0.000 0.810 223 A HN 0.462 nan 8.150 nan 0.000 0.445 224 L N -1.104 120.089 121.223 -0.050 0.000 2.056 224 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 224 L C 2.841 179.679 176.870 -0.054 0.000 1.078 224 L CA 1.653 56.457 54.840 -0.061 0.000 0.749 224 L CB -0.392 41.624 42.059 -0.070 0.000 0.901 224 L HN 0.487 nan 8.230 nan 0.000 0.433 225 Q N 0.751 120.519 119.800 -0.053 0.000 2.050 225 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 225 Q C 1.859 177.834 176.000 -0.042 0.000 0.980 225 Q CA 2.199 57.967 55.803 -0.059 0.000 0.840 225 Q CB -0.354 28.330 28.738 -0.090 0.000 0.898 225 Q HN 0.371 nan 8.270 nan 0.000 0.424 226 N N -0.670 118.018 118.700 -0.021 0.000 2.205 226 N HA -0.137 4.602 4.740 -0.000 0.000 0.186 226 N C 1.083 176.596 175.510 0.005 0.000 1.015 226 N CA 1.559 54.616 53.050 0.012 0.000 0.862 226 N CB -0.322 38.200 38.487 0.059 0.000 0.986 226 N HN 0.371 nan 8.380 nan 0.000 0.429 227 A N -1.172 121.642 122.820 -0.010 0.000 2.218 227 A HA 0.419 4.738 4.320 -0.000 0.000 0.209 227 A C 1.391 178.970 177.584 -0.008 0.000 1.168 227 A CA 0.573 52.602 52.037 -0.012 0.000 0.804 227 A CB -0.533 18.448 19.000 -0.032 0.000 0.834 227 A HN 0.481 nan 8.150 nan 0.000 0.482 228 G N -1.173 107.622 108.800 -0.008 0.000 2.132 228 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.228 228 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.228 228 G C -0.095 174.801 174.900 -0.006 0.000 1.000 228 G CA 0.347 45.458 45.100 0.019 0.000 0.693 228 G HN 0.431 nan 8.290 nan 0.000 0.515 229 L N -0.400 120.782 121.223 -0.069 0.000 2.322 229 L HA 0.886 5.226 4.340 -0.000 0.000 0.269 229 L C 0.788 177.607 176.870 -0.084 0.000 1.012 229 L CA -1.380 53.380 54.840 -0.133 0.000 0.815 229 L CB 2.016 43.965 42.059 -0.182 0.000 1.295 229 L HN 0.299 nan 8.230 nan 0.000 0.438 230 V N -2.033 117.829 119.914 -0.086 0.000 3.113 230 V HA 0.930 5.050 4.120 -0.000 0.000 0.316 230 V C -0.543 175.496 176.094 -0.091 0.000 1.125 230 V CA -0.260 62.000 62.300 -0.066 0.000 1.026 230 V CB 1.940 33.746 31.823 -0.029 0.000 1.080 230 V HN 0.863 nan 8.190 nan 0.000 0.444 231 T N 0.008 114.501 114.554 -0.102 0.000 2.693 231 T HA 0.591 4.941 4.350 -0.000 0.000 0.304 231 T C -1.943 172.658 174.700 -0.165 0.000 1.471 231 T CA 0.251 62.266 62.100 -0.142 0.000 0.993 231 T CB 1.664 70.463 68.868 -0.116 0.000 1.554 231 T HN 1.953 nan 8.240 nan 0.000 0.496 232 V N 1.597 121.376 119.914 -0.225 0.000 2.709 232 V HA 0.689 4.809 4.120 -0.000 0.000 0.308 232 V C -0.407 175.598 176.094 -0.149 0.000 1.062 232 V CA -0.263 61.920 62.300 -0.195 0.000 0.901 232 V CB 2.076 33.740 31.823 -0.266 0.000 1.003 232 V HN 1.034 nan 8.190 nan 0.000 0.425 233 T N 5.428 119.933 114.554 -0.083 0.000 2.752 233 T HA 0.410 4.760 4.350 -0.000 0.000 0.295 233 T C 0.195 174.878 174.700 -0.028 0.000 0.923 233 T CA 0.457 62.529 62.100 -0.047 0.000 1.112 233 T CB 0.136 68.990 68.868 -0.023 0.000 0.884 233 T HN 1.053 nan 8.240 nan 0.000 0.525 234 T N -0.120 114.423 114.554 -0.019 0.000 2.912 234 T HA 0.687 5.037 4.350 -0.000 0.000 0.288 234 T C -0.130 174.585 174.700 0.026 0.000 1.030 234 T CA -1.000 61.114 62.100 0.024 0.000 1.020 234 T CB 1.693 70.600 68.868 0.065 0.000 1.056 234 T HN 0.434 nan 8.240 nan 0.000 0.480 235 T N 0.281 114.866 114.554 0.052 0.000 3.064 235 T HA 0.512 4.862 4.350 -0.000 0.000 0.367 235 T C -2.959 171.772 174.700 0.053 0.000 1.202 235 T CA -1.558 60.569 62.100 0.046 0.000 1.133 235 T CB 0.453 69.369 68.868 0.080 0.000 1.074 235 T HN 0.504 nan 8.240 nan 0.000 0.519 236 P HA 0.291 nan 4.420 nan 0.000 0.268 236 P C -0.013 177.295 177.300 0.013 0.000 1.541 236 P CA -0.744 62.371 63.100 0.026 0.000 1.093 236 P CB 0.181 31.894 31.700 0.022 0.000 1.551 237 L N 3.704 124.932 121.223 0.009 0.000 2.525 237 L HA 0.049 4.389 4.340 -0.000 0.000 0.278 237 L C 0.967 177.836 176.870 -0.002 0.000 1.218 237 L CA 0.971 55.819 54.840 0.014 0.000 0.878 237 L CB -0.625 41.425 42.059 -0.016 0.000 1.127 237 L HN 0.412 nan 8.230 nan 0.000 0.492 238 N N 1.763 120.470 118.700 0.011 0.000 2.753 238 N HA -0.245 4.495 4.740 -0.000 0.000 0.251 238 N C 0.650 176.164 175.510 0.006 0.000 1.097 238 N CA 1.379 54.433 53.050 0.007 0.000 0.786 238 N CB -1.771 36.714 38.487 -0.004 0.000 1.137 238 N HN 0.757 nan 8.380 nan 0.000 0.566 239 C N -1.088 118.215 119.300 0.006 0.000 2.912 239 C HA 0.237 4.697 4.460 -0.000 0.000 0.274 239 C C 2.635 177.635 174.990 0.017 0.000 1.248 239 C CA 0.194 59.218 59.018 0.010 0.000 1.694 239 C CB -0.617 27.127 27.740 0.007 0.000 2.024 239 C HN 0.635 nan 8.230 nan 0.000 0.605 240 G N 3.047 111.854 108.800 0.011 0.000 2.628 240 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 240 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 240 G C -0.472 174.470 174.900 0.069 0.000 1.240 240 G CA 1.424 46.537 45.100 0.022 0.000 0.792 240 G HN 0.365 nan 8.290 nan 0.000 0.593 241 P HA -0.048 nan 4.420 nan 0.000 0.216 241 P C 1.949 179.283 177.300 0.056 0.000 1.150 241 P CA 1.186 64.320 63.100 0.057 0.000 0.837 241 P CB -0.075 31.648 31.700 0.037 0.000 0.786 242 R N -0.945 119.582 120.500 0.045 0.000 2.092 242 R HA 0.011 4.351 4.340 -0.000 0.000 0.231 242 R C 2.328 178.664 176.300 0.059 0.000 1.119 242 R CA 0.941 57.065 56.100 0.040 0.000 0.970 242 R CB -0.861 29.454 30.300 0.025 0.000 0.864 242 R HN 0.226 nan 8.270 nan 0.000 0.440 243 L N 0.140 121.414 121.223 0.085 0.000 2.056 243 L HA -0.130 4.209 4.340 -0.000 0.000 0.207 243 L C 2.774 179.759 176.870 0.192 0.000 1.078 243 L CA 1.227 56.146 54.840 0.132 0.000 0.749 243 L CB -0.408 41.730 42.059 0.131 0.000 0.901 243 L HN 0.177 nan 8.230 nan 0.000 0.433 244 R N 0.176 120.806 120.500 0.216 0.000 2.081 244 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 244 R C 2.157 178.467 176.300 0.018 0.000 1.131 244 R CA 1.638 57.839 56.100 0.169 0.000 0.960 244 R CB -0.232 30.176 30.300 0.181 0.000 0.856 244 R HN 0.144 nan 8.270 nan 0.000 0.436 245 V N 1.555 121.487 119.914 0.031 0.000 2.307 245 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 245 V C 2.358 178.455 176.094 0.005 0.000 1.045 245 V CA 1.530 63.833 62.300 0.005 0.000 1.024 245 V CB -0.554 31.276 31.823 0.013 0.000 0.651 245 V HN 0.355 nan 8.190 nan 0.000 0.449 246 L N -0.178 121.060 121.223 0.025 0.000 2.079 246 L HA -0.139 4.200 4.340 -0.000 0.000 0.210 246 L C 1.894 178.774 176.870 0.016 0.000 1.081 246 L CA 2.019 56.873 54.840 0.025 0.000 0.752 246 L CB -0.394 41.689 42.059 0.041 0.000 0.896 246 L HN 0.254 nan 8.230 nan 0.000 0.433 247 L N -0.549 120.681 121.223 0.013 0.000 2.611 247 L HA 0.276 4.615 4.340 -0.000 0.000 0.229 247 L C 1.383 178.209 176.870 -0.073 0.000 1.137 247 L CA 0.370 55.202 54.840 -0.014 0.000 0.901 247 L CB -0.804 41.262 42.059 0.012 0.000 1.098 247 L HN 0.503 nan 8.230 nan 0.000 0.456 248 G N 0.787 109.546 108.800 -0.068 0.000 2.225 248 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.267 248 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.267 248 G C 0.246 175.059 174.900 -0.146 0.000 1.024 248 G CA 0.000 45.050 45.100 -0.084 0.000 0.784 248 G HN 0.221 nan 8.290 nan 0.000 0.507 249 R N 0.334 120.694 120.500 -0.233 0.000 2.539 249 R HA 0.423 4.763 4.340 -0.000 0.000 0.275 249 R C -1.740 174.403 176.300 -0.261 0.000 1.077 249 R CA -2.190 53.696 56.100 -0.357 0.000 1.097 249 R CB 0.087 29.947 30.300 -0.734 0.000 1.018 249 R HN 0.285 nan 8.270 nan 0.000 0.483 250 P HA 0.051 nan 4.420 nan 0.000 0.274 250 P C 0.332 177.492 177.300 -0.234 0.000 1.256 250 P CA -0.281 62.692 63.100 -0.212 0.000 0.795 250 P CB 0.519 32.096 31.700 -0.205 0.000 1.038 251 S N -0.653 115.005 115.700 -0.070 0.000 2.515 251 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 251 S C 1.428 176.025 174.600 -0.006 0.000 0.987 251 S CA 0.490 58.684 58.200 -0.010 0.000 0.936 251 S CB -1.256 61.983 63.200 0.064 0.000 0.766 251 S HN 0.670 nan 8.310 nan 0.000 0.528 252 H N -0.042 118.998 119.070 -0.049 0.000 2.526 252 H HA 0.430 4.986 4.556 -0.000 0.000 0.274 252 H C -0.095 175.140 175.328 -0.156 0.000 0.999 252 H CA -0.238 55.673 56.048 -0.228 0.000 1.157 252 H CB -0.162 29.232 29.762 -0.614 0.000 1.407 252 H HN 0.477 nan 8.280 nan 0.000 0.568 253 E N 1.294 121.282 120.200 -0.353 0.000 2.204 253 E HA 0.434 4.784 4.350 -0.000 0.000 0.276 253 E C -0.916 175.743 176.600 0.098 0.000 0.974 253 E CA -0.810 55.508 56.400 -0.137 0.000 0.815 253 E CB 2.045 31.572 29.700 -0.288 0.000 1.119 253 E HN 0.057 nan 8.360 nan 0.000 0.393 254 K N 2.246 122.796 120.400 0.250 0.000 2.513 254 K HA 0.287 4.607 4.320 -0.000 0.000 0.251 254 K C -1.635 175.027 176.600 0.103 0.000 0.939 254 K CA -0.754 55.653 56.287 0.200 0.000 0.793 254 K CB 1.221 33.770 32.500 0.080 0.000 1.241 254 K HN 0.303 nan 8.250 nan 0.000 0.431 255 L N 5.064 126.209 121.223 -0.129 0.000 2.410 255 L HA 0.236 4.576 4.340 -0.000 0.000 0.273 255 L C 0.118 176.805 176.870 -0.306 0.000 1.152 255 L CA 0.266 54.723 54.840 -0.639 0.000 0.855 255 L CB 0.606 42.276 42.059 -0.649 0.000 1.129 255 L HN 0.915 nan 8.230 nan 0.000 0.463 256 L N 6.268 127.310 121.223 -0.303 0.000 2.276 256 L HA 0.386 4.726 4.340 -0.000 0.000 0.194 256 L C 0.065 176.860 176.870 -0.124 0.000 1.099 256 L CA 1.239 55.993 54.840 -0.143 0.000 0.800 256 L CB 0.493 42.499 42.059 -0.088 0.000 0.994 256 L HN 0.519 nan 8.230 nan 0.000 0.475 257 V N -2.136 117.691 119.914 -0.145 0.000 3.114 257 V HA 0.474 4.593 4.120 -0.000 0.000 0.308 257 V C -1.085 174.948 176.094 -0.102 0.000 1.168 257 V CA -0.932 61.314 62.300 -0.090 0.000 1.015 257 V CB 1.788 33.588 31.823 -0.039 0.000 1.050 257 V HN 0.148 nan 8.190 nan 0.000 0.433 258 L N 2.860 124.051 121.223 -0.054 0.000 2.333 258 L HA 0.693 5.032 4.340 -0.000 0.000 0.280 258 L C -1.361 175.500 176.870 -0.016 0.000 1.004 258 L CA -0.669 54.156 54.840 -0.025 0.000 0.820 258 L CB 1.449 43.510 42.059 0.004 0.000 1.247 258 L HN 0.732 nan 8.230 nan 0.000 0.416 259 L N 7.336 128.553 121.223 -0.011 0.000 2.316 259 L HA 0.517 4.857 4.340 -0.000 0.000 0.280 259 L C -2.330 174.515 176.870 -0.043 0.000 1.006 259 L CA -1.782 53.031 54.840 -0.044 0.000 0.836 259 L CB 1.726 43.771 42.059 -0.024 0.000 1.221 259 L HN 0.441 nan 8.230 nan 0.000 0.418 260 P HA 0.192 nan 4.420 nan 0.000 0.281 260 P C -0.751 176.490 177.300 -0.098 0.000 1.252 260 P CA -0.225 62.829 63.100 -0.076 0.000 0.778 260 P CB 2.087 33.679 31.700 -0.180 0.000 0.895 261 V N 3.230 123.114 119.914 -0.051 0.000 2.540 261 V HA 0.861 4.980 4.120 -0.000 0.000 0.302 261 V C 0.732 176.780 176.094 -0.077 0.000 1.035 261 V CA 0.035 62.291 62.300 -0.074 0.000 0.873 261 V CB 1.463 33.246 31.823 -0.067 0.000 0.992 261 V HN 1.001 nan 8.190 nan 0.000 0.428 262 G N 2.758 111.487 108.800 -0.119 0.000 2.393 262 G HA2 0.361 4.321 3.960 -0.000 0.000 0.264 262 G HA3 0.361 4.321 3.960 -0.000 0.000 0.264 262 G C -1.852 172.905 174.900 -0.238 0.000 1.221 262 G CA -0.661 44.324 45.100 -0.192 0.000 0.912 262 G HN 0.342 nan 8.290 nan 0.000 0.483 263 Y N 1.784 122.094 120.300 0.016 0.000 2.300 263 Y HA 0.463 5.013 4.550 -0.000 0.000 0.328 263 Y C -1.485 174.428 175.900 0.022 0.000 1.270 263 Y CA -1.745 56.363 58.100 0.013 0.000 1.352 263 Y CB 0.580 39.047 38.460 0.012 0.000 1.286 263 Y HN 0.226 nan 8.280 nan 0.000 0.536 264 P HA 0.055 nan 4.420 nan 0.000 0.275 264 P C -0.549 176.834 177.300 0.137 0.000 1.228 264 P CA -0.297 62.886 63.100 0.139 0.000 0.786 264 P CB 0.853 32.618 31.700 0.109 0.000 0.927 265 S N 1.484 117.271 115.700 0.145 0.000 2.558 265 S HA -0.055 4.415 4.470 -0.000 0.000 0.287 265 S C 1.686 176.317 174.600 0.051 0.000 1.321 265 S CA -0.272 57.990 58.200 0.104 0.000 1.048 265 S CB 0.048 63.322 63.200 0.123 0.000 0.844 265 S HN 0.535 nan 8.310 nan 0.000 0.512 266 R N 1.544 122.055 120.500 0.018 0.000 2.170 266 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 266 R C 0.169 176.453 176.300 -0.028 0.000 1.145 266 R CA 2.026 58.121 56.100 -0.009 0.000 0.984 266 R CB -0.279 30.009 30.300 -0.021 0.000 0.869 266 R HN 0.742 nan 8.270 nan 0.000 0.455 267 D N -0.126 120.246 120.400 -0.048 0.000 2.559 267 D HA 0.187 4.827 4.640 -0.000 0.000 0.234 267 D C -0.402 175.804 176.300 -0.157 0.000 1.226 267 D CA -0.212 53.731 54.000 -0.095 0.000 0.830 267 D CB 0.507 41.236 40.800 -0.118 0.000 1.028 267 D HN 0.317 nan 8.370 nan 0.000 0.492 268 A N 0.917 123.691 122.820 -0.078 0.000 2.546 268 A HA 0.447 4.766 4.320 -0.000 0.000 0.243 268 A C 0.903 178.436 177.584 -0.084 0.000 1.063 268 A CA 0.171 52.177 52.037 -0.051 0.000 0.757 268 A CB -0.111 18.978 19.000 0.148 0.000 0.991 268 A HN 0.395 nan 8.150 nan 0.000 0.503 269 T N -0.688 113.772 114.554 -0.156 0.000 2.949 269 T HA 0.747 5.096 4.350 -0.000 0.000 0.287 269 T C -0.043 174.741 174.700 0.140 0.000 1.034 269 T CA -0.080 61.999 62.100 -0.035 0.000 1.018 269 T CB 1.247 70.048 68.868 -0.112 0.000 1.135 269 T HN 1.746 nan 8.240 nan 0.000 0.532 270 V N -2.259 117.712 119.914 0.095 0.000 3.078 270 V HA 0.799 4.918 4.120 -0.000 0.000 0.311 270 V C -2.847 173.293 176.094 0.077 0.000 1.138 270 V CA -2.505 59.862 62.300 0.111 0.000 1.007 270 V CB 0.734 32.599 31.823 0.069 0.000 1.045 270 V HN 0.904 nan 8.190 nan 0.000 0.432 271 P HA 0.215 nan 4.420 nan 0.000 0.269 271 P C -0.686 176.636 177.300 0.038 0.000 1.209 271 P CA 0.230 63.364 63.100 0.055 0.000 0.776 271 P CB 0.344 32.078 31.700 0.057 0.000 0.876 272 D N 2.020 122.437 120.400 0.030 0.000 2.688 272 D HA 0.145 4.785 4.640 -0.000 0.000 0.228 272 D C -0.229 176.083 176.300 0.021 0.000 1.116 272 D CA 0.000 54.013 54.000 0.021 0.000 1.023 272 D CB -0.867 39.943 40.800 0.016 0.000 1.100 272 D HN 0.223 nan 8.370 nan 0.000 0.487 273 L N 1.730 122.967 121.223 0.022 0.000 2.399 273 L HA 0.405 4.745 4.340 -0.000 0.000 0.266 273 L C 0.782 177.662 176.870 0.017 0.000 1.114 273 L CA -0.777 54.076 54.840 0.021 0.000 0.804 273 L CB 0.901 42.973 42.059 0.023 0.000 1.146 273 L HN -0.140 nan 8.230 nan 0.000 0.451 274 K N 2.315 122.725 120.400 0.017 0.000 2.203 274 K HA 0.545 4.865 4.320 -0.000 0.000 0.251 274 K C -0.645 175.967 176.600 0.019 0.000 0.944 274 K CA -0.746 55.551 56.287 0.018 0.000 0.829 274 K CB 2.083 34.593 32.500 0.017 0.000 1.125 274 K HN 0.470 nan 8.250 nan 0.000 0.430 275 R N 1.296 121.811 120.500 0.025 0.000 2.457 275 R HA 0.251 4.591 4.340 -0.000 0.000 0.284 275 R C 0.061 176.376 176.300 0.026 0.000 1.024 275 R CA -0.646 55.471 56.100 0.028 0.000 1.025 275 R CB 0.993 31.318 30.300 0.042 0.000 1.063 275 R HN 0.370 nan 8.270 nan 0.000 0.493 276 K N 1.162 121.574 120.400 0.019 0.000 2.469 276 K HA 0.036 4.356 4.320 -0.000 0.000 0.274 276 K C 0.152 176.760 176.600 0.012 0.000 0.983 276 K CA -0.055 56.239 56.287 0.012 0.000 0.974 276 K CB 0.441 32.944 32.500 0.005 0.000 0.913 276 K HN 0.582 nan 8.250 nan 0.000 0.493 277 A N 2.106 124.929 122.820 0.005 0.000 2.346 277 A HA 0.016 4.336 4.320 -0.000 0.000 0.252 277 A C 1.172 178.745 177.584 -0.018 0.000 1.089 277 A CA -0.381 51.654 52.037 -0.004 0.000 0.797 277 A CB 0.187 19.184 19.000 -0.005 0.000 1.047 277 A HN 0.797 nan 8.150 nan 0.000 0.494 278 L N 0.660 121.860 121.223 -0.038 0.000 2.043 278 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 278 L C 1.859 178.708 176.870 -0.035 0.000 1.075 278 L CA 3.010 57.819 54.840 -0.051 0.000 0.752 278 L CB -0.799 41.213 42.059 -0.079 0.000 0.891 278 L HN 0.881 nan 8.230 nan 0.000 0.432 279 D N -1.826 118.557 120.400 -0.027 0.000 2.378 279 D HA -0.187 4.453 4.640 -0.000 0.000 0.227 279 D C 1.607 177.896 176.300 -0.018 0.000 1.012 279 D CA 0.834 54.821 54.000 -0.022 0.000 0.905 279 D CB -0.445 40.344 40.800 -0.018 0.000 0.895 279 D HN 0.588 nan 8.370 nan 0.000 0.532 280 Q N -0.406 119.384 119.800 -0.016 0.000 2.319 280 Q HA 0.271 4.611 4.340 -0.000 0.000 0.202 280 Q C 1.652 177.643 176.000 -0.014 0.000 0.896 280 Q CA 0.223 56.018 55.803 -0.013 0.000 0.942 280 Q CB 0.453 29.186 28.738 -0.008 0.000 1.083 280 Q HN 0.620 nan 8.270 nan 0.000 0.510 281 I N -4.826 115.734 120.570 -0.017 0.000 4.592 281 I HA 0.339 4.508 4.170 -0.000 0.000 0.329 281 I C 0.172 176.278 176.117 -0.019 0.000 1.309 281 I CA -0.312 60.979 61.300 -0.015 0.000 1.243 281 I CB 0.734 38.728 38.000 -0.012 0.000 1.241 281 I HN -0.049 nan 8.210 nan 0.000 0.434 282 M N 3.136 122.722 119.600 -0.023 0.000 2.243 282 M HA 0.626 5.106 4.480 -0.000 0.000 0.324 282 M C -1.868 174.416 176.300 -0.027 0.000 1.031 282 M CA -0.653 54.633 55.300 -0.025 0.000 0.949 282 M CB 2.220 34.803 32.600 -0.028 0.000 1.615 282 M HN -0.051 nan 8.290 nan 0.000 0.430 283 V N 3.848 123.744 119.914 -0.029 0.000 2.487 283 V HA 0.467 4.586 4.120 -0.000 0.000 0.298 283 V C -0.268 175.801 176.094 -0.042 0.000 1.028 283 V CA -0.597 61.680 62.300 -0.038 0.000 0.860 283 V CB 1.971 33.768 31.823 -0.044 0.000 0.991 283 V HN 0.872 nan 8.190 nan 0.000 0.427 284 T N 4.555 119.082 114.554 -0.046 0.000 2.749 284 T HA 0.551 4.901 4.350 -0.000 0.000 0.287 284 T C -0.305 174.328 174.700 -0.111 0.000 0.970 284 T CA -0.278 61.797 62.100 -0.042 0.000 0.980 284 T CB 1.300 70.167 68.868 -0.003 0.000 0.924 284 T HN 0.356 nan 8.240 nan 0.000 0.456 285 V N 5.472 125.312 119.914 -0.123 0.000 2.448 285 V HA 0.496 4.616 4.120 -0.000 0.000 0.295 285 V C -0.316 175.652 176.094 -0.210 0.000 1.025 285 V CA -0.850 61.309 62.300 -0.235 0.000 0.859 285 V CB 1.105 32.842 31.823 -0.143 0.000 0.988 285 V HN 1.047 nan 8.190 nan 0.000 0.431 286 H N 1.345 120.364 119.070 -0.086 0.000 2.896 286 H HA 0.739 5.295 4.556 -0.000 0.000 0.318 286 H C 0.068 175.304 175.328 -0.154 0.000 1.409 286 H CA -0.944 55.027 56.048 -0.128 0.000 1.328 286 H CB 0.108 29.733 29.762 -0.230 0.000 1.940 286 H HN 0.777 nan 8.280 nan 0.000 0.665 287 H N 0.000 119.190 119.070 0.200 0.000 2.539 287 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 287 H CA 0.000 56.114 56.048 0.111 0.000 1.023 287 H CB 0.000 29.808 29.762 0.076 0.000 1.292 287 H HN 0.000 nan 8.280 nan 0.000 0.496