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 2afz_1_A DATA FIRST_RESID 33 DATA SEQUENCE ASAWPEEKNY HQPAILNSSA LRQIAEGTSI SEMWQNDLQP LLIERYPGSP DATA SEQUENCE GSYAARQHIM QRIQRLQADW VLEIDTFLSQ TPYGYRSFSN IISTLNPTAK DATA SEQUENCE RHLVLACHYD SKYFSHWNNR VFVGATDSAV PCAMMLELAR ALDKKLLSLK DATA SEQUENCE XXXXXXPDLS LQLIFFDGEE AFLHWSPQDS LYGSRHLAAK MASTPHPPGA DATA SEQUENCE RGTSQLHGMD LLVLLDLIGA PNPTFPNFFP NSARWFERLQ AIEHELHELG DATA SEQUENCE LLKDHSLEGR YFQNYSYGGV IQDDHIPFLR RGVPVLHLIP SPFPEVWHTM DATA SEQUENCE DDNEENLDES TIDNLNKILQ VFVLEYLHL 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.598 177.584 0.024 0.000 1.274 33 A CA 0.000 52.049 52.037 0.021 0.000 0.836 33 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 34 S N 0.987 116.727 115.700 0.066 0.000 2.561 34 S HA 0.314 4.760 4.470 -0.040 0.000 0.294 34 S C 1.279 175.888 174.600 0.016 0.000 1.294 34 S CA 0.716 58.980 58.200 0.107 0.000 1.055 34 S CB 0.525 63.898 63.200 0.289 0.000 0.819 34 S HN 1.933 nan 8.310 nan 0.000 0.503 35 A N 6.443 129.288 122.820 0.041 0.000 2.462 35 A HA 0.215 4.511 4.320 -0.040 0.000 0.261 35 A C 1.486 179.085 177.584 0.025 0.000 1.323 35 A CA -0.240 51.790 52.037 -0.012 0.000 0.913 35 A CB -0.534 18.485 19.000 0.033 0.000 1.028 35 A HN 1.028 nan 8.150 nan 0.000 0.511 36 W N 0.230 121.552 121.300 0.037 0.000 2.350 36 W HA -0.077 4.559 4.660 -0.040 0.000 0.289 36 W C -1.908 174.647 176.519 0.061 0.000 1.215 36 W CA 1.299 58.672 57.345 0.047 0.000 1.236 36 W CB -1.989 27.491 29.460 0.033 0.000 1.130 36 W HN 0.268 nan 8.180 nan 0.000 0.541 37 P HA -0.097 nan 4.420 nan 0.000 0.230 37 P C 0.959 178.170 177.300 -0.149 0.000 1.158 37 P CA 1.865 64.624 63.100 -0.567 0.000 0.769 37 P CB -0.255 30.922 31.700 -0.871 0.000 0.807 38 E N -0.656 119.516 120.200 -0.047 0.000 2.447 38 E HA -0.042 4.284 4.350 -0.040 0.000 0.195 38 E C 1.475 178.176 176.600 0.168 0.000 1.028 38 E CA 0.095 56.526 56.400 0.052 0.000 0.876 38 E CB -0.094 29.672 29.700 0.111 0.000 0.885 38 E HN 0.404 nan 8.360 nan 0.000 0.500 39 E N 1.600 121.936 120.200 0.226 0.000 2.130 39 E HA -0.252 4.074 4.350 -0.040 0.000 0.196 39 E C 1.906 178.657 176.600 0.252 0.000 0.998 39 E CA 1.449 58.022 56.400 0.289 0.000 0.806 39 E CB -0.133 29.726 29.700 0.265 0.000 0.738 39 E HN 0.259 nan 8.360 nan 0.000 0.459 40 K N 0.714 121.229 120.400 0.192 0.000 2.211 40 K HA -0.171 4.126 4.320 -0.040 0.000 0.204 40 K C 1.346 178.062 176.600 0.193 0.000 1.047 40 K CA 1.863 58.276 56.287 0.209 0.000 0.935 40 K CB -0.365 32.247 32.500 0.186 0.000 0.728 40 K HN 0.129 nan 8.250 nan 0.000 0.452 41 N N -0.403 118.292 118.700 -0.009 0.000 2.381 41 N HA -0.104 4.612 4.740 -0.040 0.000 0.182 41 N C 0.595 175.862 175.510 -0.405 0.000 1.025 41 N CA 0.868 53.764 53.050 -0.257 0.000 0.888 41 N CB -0.022 38.125 38.487 -0.565 0.000 0.965 41 N HN 0.253 nan 8.380 nan 0.000 0.438 42 Y N -0.661 119.739 120.300 0.167 0.000 2.445 42 Y HA 0.157 4.684 4.550 -0.039 0.000 0.247 42 Y C 0.591 176.578 175.900 0.144 0.000 1.129 42 Y CA -0.524 57.648 58.100 0.120 0.000 1.251 42 Y CB -0.333 38.179 38.460 0.086 0.000 1.176 42 Y HN 0.128 nan 8.280 nan 0.000 0.522 43 H N 2.592 121.789 119.070 0.211 0.000 3.034 43 H HA 0.059 4.591 4.556 -0.040 0.000 0.324 43 H C -0.405 175.043 175.328 0.200 0.000 1.015 43 H CA 0.639 56.788 56.048 0.167 0.000 1.429 43 H CB 0.701 30.526 29.762 0.104 0.000 1.429 43 H HN 0.166 nan 8.280 nan 0.000 0.585 44 Q N 5.627 125.219 119.800 -0.346 0.000 2.348 44 Q HA 0.380 4.697 4.340 -0.040 0.000 0.271 44 Q C -2.342 173.524 176.000 -0.223 0.000 1.067 44 Q CA -2.000 53.685 55.803 -0.197 0.000 0.839 44 Q CB 2.190 30.857 28.738 -0.118 0.000 1.354 44 Q HN 0.618 nan 8.270 nan 0.000 0.447 45 P HA 0.303 nan 4.420 nan 0.000 0.279 45 P C -1.268 175.888 177.300 -0.240 0.000 1.252 45 P CA -0.470 62.605 63.100 -0.041 0.000 0.811 45 P CB 0.869 32.610 31.700 0.069 0.000 1.035 46 A N 3.340 125.903 122.820 -0.428 0.000 2.322 46 A HA 0.435 4.731 4.320 -0.040 0.000 0.327 46 A C 0.450 177.904 177.584 -0.217 0.000 1.394 46 A CA -0.774 50.975 52.037 -0.480 0.000 0.921 46 A CB -0.766 17.776 19.000 -0.762 0.000 1.153 46 A HN 0.447 nan 8.150 nan 0.000 0.523 47 I N 3.031 123.516 120.570 -0.143 0.000 2.618 47 I HA 0.021 4.167 4.170 -0.040 0.000 0.284 47 I C 0.141 176.225 176.117 -0.055 0.000 1.146 47 I CA 0.161 61.417 61.300 -0.074 0.000 1.425 47 I CB 0.692 38.660 38.000 -0.053 0.000 1.383 47 I HN 0.473 nan 8.210 nan 0.000 0.562 48 L N 6.449 127.655 121.223 -0.028 0.000 2.380 48 L HA 0.144 4.461 4.340 -0.040 0.000 0.273 48 L C 0.361 177.228 176.870 -0.006 0.000 1.138 48 L CA -0.574 54.258 54.840 -0.014 0.000 0.832 48 L CB 0.285 42.347 42.059 0.004 0.000 1.124 48 L HN 0.701 nan 8.230 nan 0.000 0.454 49 N N 0.807 119.503 118.700 -0.007 0.000 2.364 49 N HA 0.095 4.811 4.740 -0.040 0.000 0.264 49 N C 0.666 176.180 175.510 0.007 0.000 1.263 49 N CA -0.558 52.491 53.050 -0.001 0.000 0.959 49 N CB 0.379 38.863 38.487 -0.005 0.000 1.204 49 N HN 0.443 nan 8.380 nan 0.000 0.550 50 S N -0.583 115.122 115.700 0.009 0.000 2.365 50 S HA -0.241 4.206 4.470 -0.040 0.000 0.225 50 S C 1.799 176.405 174.600 0.009 0.000 1.039 50 S CA 1.579 59.786 58.200 0.011 0.000 1.033 50 S CB -0.719 62.486 63.200 0.010 0.000 0.887 50 S HN 0.733 nan 8.310 nan 0.000 0.447 51 S N 1.511 117.215 115.700 0.006 0.000 2.370 51 S HA -0.106 4.340 4.470 -0.040 0.000 0.226 51 S C 2.032 176.638 174.600 0.009 0.000 1.033 51 S CA 1.293 59.497 58.200 0.007 0.000 1.011 51 S CB -0.497 62.705 63.200 0.004 0.000 0.852 51 S HN 0.542 nan 8.310 nan 0.000 0.457 52 A N 1.207 124.032 122.820 0.009 0.000 1.930 52 A HA 0.134 4.430 4.320 -0.040 0.000 0.217 52 A C 2.239 179.834 177.584 0.018 0.000 1.175 52 A CA 1.242 53.286 52.037 0.012 0.000 0.627 52 A CB -0.707 18.298 19.000 0.008 0.000 0.815 52 A HN 0.579 nan 8.150 nan 0.000 0.443 53 L N -1.002 120.232 121.223 0.019 0.000 2.046 53 L HA -0.182 4.134 4.340 -0.040 0.000 0.208 53 L C 2.859 179.743 176.870 0.022 0.000 1.077 53 L CA 1.348 56.203 54.840 0.025 0.000 0.747 53 L CB -0.457 41.617 42.059 0.025 0.000 0.896 53 L HN 0.360 nan 8.230 nan 0.000 0.432 54 R N -0.447 120.063 120.500 0.016 0.000 2.096 54 R HA -0.209 4.108 4.340 -0.040 0.000 0.235 54 R C 2.254 178.565 176.300 0.018 0.000 1.127 54 R CA 1.331 57.439 56.100 0.014 0.000 0.968 54 R CB -0.321 29.985 30.300 0.009 0.000 0.861 54 R HN 0.456 nan 8.270 nan 0.000 0.440 55 Q N 0.669 120.481 119.800 0.019 0.000 2.084 55 Q HA -0.164 4.153 4.340 -0.040 0.000 0.202 55 Q C 1.941 177.958 176.000 0.029 0.000 0.978 55 Q CA 1.243 57.059 55.803 0.022 0.000 0.844 55 Q CB 0.171 28.921 28.738 0.020 0.000 0.898 55 Q HN 0.207 nan 8.270 nan 0.000 0.426 56 I N 0.858 121.448 120.570 0.033 0.000 2.252 56 I HA -0.196 3.951 4.170 -0.040 0.000 0.245 56 I C 2.469 178.613 176.117 0.044 0.000 1.102 56 I CA 1.324 62.649 61.300 0.042 0.000 1.385 56 I CB -1.883 36.147 38.000 0.049 0.000 1.064 56 I HN 0.228 nan 8.210 nan 0.000 0.414 57 A N 0.614 123.457 122.820 0.038 0.000 1.908 57 A HA -0.188 4.108 4.320 -0.040 0.000 0.218 57 A C 2.129 179.735 177.584 0.036 0.000 1.181 57 A CA 1.522 53.581 52.037 0.038 0.000 0.627 57 A CB -0.470 18.546 19.000 0.027 0.000 0.818 57 A HN 0.386 nan 8.150 nan 0.000 0.445 58 E N -0.628 119.590 120.200 0.030 0.000 2.347 58 E HA -0.054 4.272 4.350 -0.040 0.000 0.196 58 E C 1.862 178.482 176.600 0.033 0.000 1.008 58 E CA 0.866 57.283 56.400 0.028 0.000 0.852 58 E CB -0.428 29.286 29.700 0.022 0.000 0.783 58 E HN 0.593 nan 8.360 nan 0.000 0.505 59 G N 0.472 109.295 108.800 0.038 0.000 2.985 59 G HA2 -0.061 3.875 3.960 -0.040 0.000 0.209 59 G HA3 -0.061 3.875 3.960 -0.040 0.000 0.209 59 G C 0.682 175.611 174.900 0.049 0.000 1.165 59 G CA 0.252 45.377 45.100 0.041 0.000 0.776 59 G HN 0.126 nan 8.290 nan 0.000 0.541 60 T N -0.606 113.980 114.554 0.053 0.000 2.888 60 T HA 0.556 4.883 4.350 -0.040 0.000 0.284 60 T C -0.683 174.054 174.700 0.063 0.000 1.017 60 T CA -0.443 61.694 62.100 0.062 0.000 1.022 60 T CB 1.652 70.562 68.868 0.070 0.000 1.013 60 T HN -0.002 nan 8.240 nan 0.000 0.465 61 S N 4.247 119.989 115.700 0.070 0.000 2.733 61 S HA 0.341 4.787 4.470 -0.040 0.000 0.307 61 S C 0.904 175.564 174.600 0.099 0.000 1.127 61 S CA -0.809 57.434 58.200 0.072 0.000 1.097 61 S CB 0.636 63.874 63.200 0.062 0.000 1.003 61 S HN 0.697 nan 8.310 nan 0.000 0.477 62 I N 5.680 126.316 120.570 0.109 0.000 2.394 62 I HA -0.078 4.068 4.170 -0.040 0.000 0.251 62 I C 2.320 178.561 176.117 0.206 0.000 1.136 62 I CA 2.281 63.684 61.300 0.171 0.000 1.425 62 I CB -0.336 37.759 38.000 0.159 0.000 1.079 62 I HN 0.820 nan 8.210 nan 0.000 0.425 63 S N -0.479 115.290 115.700 0.116 0.000 2.383 63 S HA -0.113 4.334 4.470 -0.040 0.000 0.227 63 S C 1.896 176.588 174.600 0.153 0.000 1.026 63 S CA 0.790 59.054 58.200 0.107 0.000 0.981 63 S CB -0.552 62.665 63.200 0.027 0.000 0.818 63 S HN 0.463 nan 8.310 nan 0.000 0.472 64 E N 1.310 121.581 120.200 0.119 0.000 2.072 64 E HA -0.072 4.255 4.350 -0.040 0.000 0.191 64 E C 1.999 178.674 176.600 0.125 0.000 0.985 64 E CA 1.106 57.568 56.400 0.103 0.000 0.801 64 E CB -0.466 29.279 29.700 0.075 0.000 0.750 64 E HN 0.631 nan 8.360 nan 0.000 0.452 65 M N -0.303 119.382 119.600 0.141 0.000 2.117 65 M HA -0.175 4.281 4.480 -0.040 0.000 0.262 65 M C 2.164 178.547 176.300 0.139 0.000 1.065 65 M CA 1.509 56.882 55.300 0.122 0.000 1.114 65 M CB -0.267 32.405 32.600 0.121 0.000 1.361 65 M HN 0.199 nan 8.290 nan 0.000 0.408 66 W N 1.175 122.488 121.300 0.022 0.000 2.333 66 W HA -0.288 4.347 4.660 -0.041 0.000 0.316 66 W C 2.374 178.897 176.519 0.007 0.000 1.215 66 W CA 2.336 59.690 57.345 0.014 0.000 1.278 66 W CB -0.752 28.715 29.460 0.012 0.000 1.154 66 W HN 0.491 nan 8.180 nan 0.000 0.486 67 Q N -0.253 119.707 119.800 0.267 0.000 2.096 67 Q HA -0.151 4.165 4.340 -0.040 0.000 0.197 67 Q C 1.625 177.671 176.000 0.077 0.000 0.964 67 Q CA 1.451 57.347 55.803 0.155 0.000 0.838 67 Q CB -0.263 28.552 28.738 0.129 0.000 0.906 67 Q HN 0.131 nan 8.270 nan 0.000 0.444 68 N N 0.131 118.879 118.700 0.081 0.000 2.409 68 N HA -0.028 4.688 4.740 -0.040 0.000 0.174 68 N C 0.543 176.127 175.510 0.124 0.000 1.037 68 N CA 0.858 53.954 53.050 0.078 0.000 0.898 68 N CB 0.320 38.847 38.487 0.067 0.000 1.010 68 N HN 0.279 nan 8.380 nan 0.000 0.445 69 D N -0.128 120.327 120.400 0.091 0.000 2.514 69 D HA 0.060 4.676 4.640 -0.040 0.000 0.249 69 D C 1.824 178.168 176.300 0.074 0.000 1.036 69 D CA -0.029 54.057 54.000 0.144 0.000 0.911 69 D CB 0.442 41.272 40.800 0.050 0.000 1.145 69 D HN 0.034 nan 8.370 nan 0.000 0.495 70 L N 1.160 122.330 121.223 -0.088 0.000 2.084 70 L HA 0.034 4.351 4.340 -0.040 0.000 0.202 70 L C 2.137 178.852 176.870 -0.258 0.000 1.074 70 L CA 1.607 56.307 54.840 -0.234 0.000 0.757 70 L CB -0.475 41.286 42.059 -0.497 0.000 0.918 70 L HN -0.152 nan 8.230 nan 0.000 0.444 71 Q N -0.134 119.530 119.800 -0.227 0.000 2.135 71 Q HA -0.175 4.141 4.340 -0.040 0.000 0.204 71 Q C -0.535 175.343 176.000 -0.204 0.000 0.981 71 Q CA 2.121 57.819 55.803 -0.175 0.000 0.856 71 Q CB -1.117 27.583 28.738 -0.063 0.000 0.902 71 Q HN 0.470 nan 8.270 nan 0.000 0.425 72 P HA -0.113 nan 4.420 nan 0.000 0.226 72 P C 0.620 177.684 177.300 -0.393 0.000 1.153 72 P CA 1.061 63.903 63.100 -0.430 0.000 0.777 72 P CB 0.090 31.295 31.700 -0.825 0.000 0.794 73 L N -1.923 119.112 121.223 -0.314 0.000 2.567 73 L HA 0.096 4.413 4.340 -0.040 0.000 0.225 73 L C 0.966 177.758 176.870 -0.130 0.000 1.119 73 L CA 0.051 54.787 54.840 -0.174 0.000 0.871 73 L CB -0.241 41.761 42.059 -0.095 0.000 1.036 73 L HN -0.086 nan 8.230 nan 0.000 0.459 74 L N 3.092 124.224 121.223 -0.152 0.000 2.437 74 L HA 0.253 4.569 4.340 -0.040 0.000 0.243 74 L C -0.101 176.709 176.870 -0.100 0.000 1.346 74 L CA 0.089 54.849 54.840 -0.133 0.000 1.233 74 L CB -0.665 41.310 42.059 -0.140 0.000 1.436 74 L HN 0.209 nan 8.230 nan 0.000 0.416 75 I N -3.293 117.231 120.570 -0.078 0.000 3.095 75 I HA 0.464 4.610 4.170 -0.040 0.000 0.310 75 I C -0.327 175.789 176.117 -0.002 0.000 1.196 75 I CA -1.081 60.195 61.300 -0.041 0.000 0.985 75 I CB 2.030 40.007 38.000 -0.038 0.000 1.250 75 I HN 0.025 nan 8.210 nan 0.000 0.446 76 E N 3.434 123.660 120.200 0.044 0.000 2.351 76 E HA 0.178 4.504 4.350 -0.040 0.000 0.266 76 E C -0.375 176.271 176.600 0.077 0.000 1.031 76 E CA -0.304 56.173 56.400 0.130 0.000 0.911 76 E CB 0.548 30.380 29.700 0.219 0.000 0.986 76 E HN 0.726 nan 8.360 nan 0.000 0.446 77 R N 3.909 124.469 120.500 0.100 0.000 2.583 77 R HA 0.119 4.435 4.340 -0.040 0.000 0.329 77 R C -0.962 175.354 176.300 0.026 0.000 1.166 77 R CA -0.681 55.428 56.100 0.016 0.000 1.264 77 R CB -0.517 29.822 30.300 0.065 0.000 1.324 77 R HN 0.403 nan 8.270 nan 0.000 0.684 78 Y N -0.591 119.767 120.300 0.097 0.000 2.426 78 Y HA 0.510 5.036 4.550 -0.040 0.000 0.344 78 Y C -2.255 173.649 175.900 0.007 0.000 1.256 78 Y CA -3.048 55.084 58.100 0.053 0.000 1.451 78 Y CB -0.272 38.270 38.460 0.137 0.000 1.342 78 Y HN -0.003 nan 8.280 nan 0.000 0.600 79 P HA 0.070 nan 4.420 nan 0.000 0.262 79 P C 0.799 178.049 177.300 -0.084 0.000 1.182 79 P CA 2.169 65.240 63.100 -0.048 0.000 0.761 79 P CB 0.556 32.189 31.700 -0.112 0.000 0.795 80 G N 1.840 110.526 108.800 -0.190 0.000 2.225 80 G HA2 -0.257 3.679 3.960 -0.040 0.000 0.254 80 G HA3 -0.257 3.679 3.960 -0.040 0.000 0.254 80 G C 0.433 175.217 174.900 -0.195 0.000 0.988 80 G CA 0.338 45.327 45.100 -0.184 0.000 0.625 80 G HN 0.804 nan 8.290 nan 0.000 0.527 81 S N 0.405 115.893 115.700 -0.352 0.000 2.614 81 S HA 0.617 5.064 4.470 -0.040 0.000 0.265 81 S C -0.837 173.645 174.600 -0.197 0.000 1.303 81 S CA -0.455 57.476 58.200 -0.448 0.000 1.000 81 S CB 2.008 64.604 63.200 -1.007 0.000 0.935 81 S HN 0.002 nan 8.310 nan 0.000 0.551 82 P HA 0.066 nan 4.420 nan 0.000 0.218 82 P C 1.632 178.947 177.300 0.024 0.000 1.149 82 P CA 1.345 64.429 63.100 -0.027 0.000 0.817 82 P CB -0.420 31.266 31.700 -0.024 0.000 0.785 83 G N -0.712 108.062 108.800 -0.043 0.000 2.422 83 G HA2 -0.232 3.705 3.960 -0.040 0.000 0.218 83 G HA3 -0.232 3.705 3.960 -0.040 0.000 0.218 83 G C 1.813 176.729 174.900 0.026 0.000 1.140 83 G CA 0.907 46.000 45.100 -0.011 0.000 0.775 83 G HN 0.293 nan 8.290 nan 0.000 0.545 84 S N -0.670 115.035 115.700 0.007 0.000 2.356 84 S HA -0.169 4.277 4.470 -0.040 0.000 0.223 84 S C 2.096 176.800 174.600 0.174 0.000 1.032 84 S CA 1.427 59.693 58.200 0.111 0.000 1.005 84 S CB -0.460 62.759 63.200 0.032 0.000 0.867 84 S HN 0.482 nan 8.310 nan 0.000 0.449 85 Y N 2.079 122.385 120.300 0.010 0.000 2.181 85 Y HA -0.028 4.498 4.550 -0.040 0.000 0.288 85 Y C 2.420 178.316 175.900 -0.007 0.000 1.146 85 Y CA 1.354 59.454 58.100 -0.000 0.000 1.164 85 Y CB -0.967 37.475 38.460 -0.030 0.000 0.982 85 Y HN 0.316 nan 8.280 nan 0.000 0.515 86 A N 0.340 123.155 122.820 -0.008 0.000 1.902 86 A HA -0.092 4.204 4.320 -0.040 0.000 0.217 86 A C 2.422 179.940 177.584 -0.111 0.000 1.181 86 A CA 1.842 53.827 52.037 -0.088 0.000 0.623 86 A CB -1.465 17.533 19.000 -0.002 0.000 0.818 86 A HN 0.595 nan 8.150 nan 0.000 0.443 87 A N -0.269 122.526 122.820 -0.041 0.000 1.902 87 A HA -0.153 4.143 4.320 -0.040 0.000 0.217 87 A C 2.234 179.709 177.584 -0.182 0.000 1.181 87 A CA 1.772 53.796 52.037 -0.022 0.000 0.623 87 A CB -0.478 18.607 19.000 0.141 0.000 0.818 87 A HN 0.556 nan 8.150 nan 0.000 0.443 88 R N -0.849 119.498 120.500 -0.255 0.000 2.081 88 R HA -0.158 4.159 4.340 -0.040 0.000 0.235 88 R C 2.246 178.296 176.300 -0.416 0.000 1.131 88 R CA 1.644 57.474 56.100 -0.451 0.000 0.960 88 R CB -0.209 29.906 30.300 -0.308 0.000 0.856 88 R HN 0.478 nan 8.270 nan 0.000 0.436 89 Q N -0.570 118.981 119.800 -0.415 0.000 2.119 89 Q HA -0.204 4.112 4.340 -0.040 0.000 0.201 89 Q C 1.952 177.802 176.000 -0.250 0.000 0.972 89 Q CA 1.818 57.402 55.803 -0.365 0.000 0.847 89 Q CB -0.552 27.931 28.738 -0.424 0.000 0.903 89 Q HN 0.572 nan 8.270 nan 0.000 0.433 90 H N 0.810 119.705 119.070 -0.291 0.000 2.321 90 H HA -0.027 4.505 4.556 -0.040 0.000 0.300 90 H C 1.975 177.121 175.328 -0.303 0.000 1.087 90 H CA 1.721 57.621 56.048 -0.246 0.000 1.319 90 H CB -0.290 29.348 29.762 -0.208 0.000 1.379 90 H HN 0.134 nan 8.280 nan 0.000 0.501 91 I N -0.140 120.090 120.570 -0.566 0.000 2.179 91 I HA -0.311 3.835 4.170 -0.040 0.000 0.242 91 I C 2.487 178.227 176.117 -0.629 0.000 1.088 91 I CA 1.671 62.514 61.300 -0.763 0.000 1.357 91 I CB -0.267 37.152 38.000 -0.967 0.000 1.051 91 I HN 0.364 nan 8.210 nan 0.000 0.409 92 M N -0.359 118.949 119.600 -0.486 0.000 2.117 92 M HA -0.250 4.206 4.480 -0.040 0.000 0.262 92 M C 2.357 178.483 176.300 -0.290 0.000 1.065 92 M CA 1.849 56.936 55.300 -0.355 0.000 1.114 92 M CB -0.448 31.987 32.600 -0.274 0.000 1.361 92 M HN 0.231 nan 8.290 nan 0.000 0.408 93 Q N -0.312 119.321 119.800 -0.278 0.000 2.084 93 Q HA -0.120 4.196 4.340 -0.040 0.000 0.202 93 Q C 2.179 178.047 176.000 -0.221 0.000 0.978 93 Q CA 1.023 56.703 55.803 -0.205 0.000 0.844 93 Q CB -0.094 28.548 28.738 -0.159 0.000 0.898 93 Q HN 0.366 nan 8.270 nan 0.000 0.426 94 R N 0.304 120.602 120.500 -0.336 0.000 2.115 94 R HA -0.044 4.273 4.340 -0.040 0.000 0.230 94 R C 2.045 178.190 176.300 -0.258 0.000 1.111 94 R CA 0.990 56.906 56.100 -0.306 0.000 0.976 94 R CB -0.340 29.689 30.300 -0.450 0.000 0.870 94 R HN 0.370 nan 8.270 nan 0.000 0.445 95 I N 0.739 121.118 120.570 -0.319 0.000 2.333 95 I HA -0.206 3.941 4.170 -0.040 0.000 0.246 95 I C 2.299 178.321 176.117 -0.158 0.000 1.106 95 I CA 0.898 61.995 61.300 -0.339 0.000 1.411 95 I CB -0.206 37.501 38.000 -0.488 0.000 1.082 95 I HN 0.123 nan 8.210 nan 0.000 0.420 96 Q N 0.852 120.576 119.800 -0.126 0.000 2.181 96 Q HA -0.224 4.092 4.340 -0.040 0.000 0.205 96 Q C 2.105 178.100 176.000 -0.008 0.000 0.980 96 Q CA 1.433 57.211 55.803 -0.041 0.000 0.862 96 Q CB -0.243 28.459 28.738 -0.059 0.000 0.905 96 Q HN 0.576 nan 8.270 nan 0.000 0.429 97 R N 0.183 120.664 120.500 -0.031 0.000 2.280 97 R HA 0.040 4.356 4.340 -0.040 0.000 0.207 97 R C 0.456 176.772 176.300 0.026 0.000 1.043 97 R CA 0.138 56.233 56.100 -0.008 0.000 1.006 97 R CB -0.317 29.968 30.300 -0.025 0.000 0.885 97 R HN 0.087 nan 8.270 nan 0.000 0.467 98 L N 1.513 122.769 121.223 0.056 0.000 2.453 98 L HA 0.105 4.421 4.340 -0.040 0.000 0.261 98 L C 1.433 178.379 176.870 0.126 0.000 1.179 98 L CA -0.342 54.566 54.840 0.113 0.000 0.813 98 L CB 0.864 43.041 42.059 0.196 0.000 1.110 98 L HN 0.121 nan 8.230 nan 0.000 0.466 99 Q N 1.310 121.172 119.800 0.103 0.000 2.137 99 Q HA 0.039 4.355 4.340 -0.040 0.000 0.198 99 Q C 0.715 176.746 176.000 0.052 0.000 0.960 99 Q CA 0.677 56.520 55.803 0.066 0.000 0.847 99 Q CB 0.011 28.774 28.738 0.042 0.000 0.915 99 Q HN 0.784 nan 8.270 nan 0.000 0.448 100 A N 1.744 124.598 122.820 0.056 0.000 2.507 100 A HA -0.075 4.222 4.320 -0.040 0.000 0.235 100 A C 0.032 177.551 177.584 -0.109 0.000 1.070 100 A CA -0.026 51.955 52.037 -0.092 0.000 0.768 100 A CB 0.136 18.991 19.000 -0.243 0.000 1.011 100 A HN 0.119 nan 8.150 nan 0.000 0.502 101 D N 1.482 121.762 120.400 -0.200 0.000 2.885 101 D HA 0.143 4.759 4.640 -0.040 0.000 0.234 101 D C -0.599 175.639 176.300 -0.104 0.000 1.129 101 D CA -0.111 53.823 54.000 -0.110 0.000 0.991 101 D CB -0.602 40.137 40.800 -0.101 0.000 1.137 101 D HN 0.415 nan 8.370 nan 0.000 0.459 102 W N 0.576 121.876 121.300 0.001 0.000 2.210 102 W HA 0.205 4.841 4.660 -0.040 0.000 0.330 102 W C 0.221 176.736 176.519 -0.007 0.000 1.334 102 W CA -0.692 56.653 57.345 -0.002 0.000 1.227 102 W CB 0.755 30.211 29.460 -0.007 0.000 1.178 102 W HN -0.145 nan 8.180 nan 0.000 0.560 103 V N 6.065 126.137 119.914 0.264 0.000 2.357 103 V HA 0.296 4.392 4.120 -0.040 0.000 0.284 103 V C 0.045 176.222 176.094 0.138 0.000 1.018 103 V CA -0.951 61.436 62.300 0.146 0.000 0.841 103 V CB 0.612 32.488 31.823 0.087 0.000 0.991 103 V HN 0.345 nan 8.190 nan 0.000 0.437 104 L N 5.259 126.535 121.223 0.088 0.000 2.312 104 L HA 0.596 4.912 4.340 -0.040 0.000 0.281 104 L C 0.080 176.967 176.870 0.030 0.000 1.070 104 L CA -0.158 54.706 54.840 0.040 0.000 0.805 104 L CB 1.322 43.375 42.059 -0.011 0.000 1.174 104 L HN 0.647 nan 8.230 nan 0.000 0.434 105 E N 3.863 124.080 120.200 0.028 0.000 2.292 105 E HA 0.473 4.800 4.350 -0.040 0.000 0.272 105 E C -1.308 175.320 176.600 0.046 0.000 0.881 105 E CA -0.808 55.616 56.400 0.039 0.000 0.754 105 E CB 2.897 32.627 29.700 0.049 0.000 1.201 105 E HN 0.263 nan 8.360 nan 0.000 0.425 106 I N 2.350 122.955 120.570 0.057 0.000 2.330 106 I HA 0.160 4.306 4.170 -0.040 0.000 0.289 106 I C -0.354 175.842 176.117 0.132 0.000 1.001 106 I CA -0.813 60.536 61.300 0.081 0.000 1.193 106 I CB 0.938 38.973 38.000 0.058 0.000 1.345 106 I HN 0.543 nan 8.210 nan 0.000 0.461 107 D N 5.474 125.990 120.400 0.193 0.000 2.456 107 D HA 0.250 4.866 4.640 -0.040 0.000 0.219 107 D C -0.544 175.958 176.300 0.338 0.000 1.126 107 D CA -0.004 54.158 54.000 0.269 0.000 0.890 107 D CB 0.700 41.687 40.800 0.313 0.000 1.025 107 D HN 0.377 nan 8.370 nan 0.000 0.511 108 T N 4.227 118.934 114.554 0.255 0.000 2.795 108 T HA 0.610 4.936 4.350 -0.040 0.000 0.282 108 T C -0.457 174.363 174.700 0.201 0.000 0.980 108 T CA -0.475 61.733 62.100 0.180 0.000 1.012 108 T CB 0.380 69.303 68.868 0.092 0.000 0.936 108 T HN 0.355 nan 8.240 nan 0.000 0.457 109 F N 0.764 120.687 119.950 -0.045 0.000 2.711 109 F HA 0.769 5.273 4.527 -0.040 0.000 0.313 109 F C -2.121 173.691 175.800 0.019 0.000 1.141 109 F CA -1.702 56.235 58.000 -0.105 0.000 0.941 109 F CB 0.879 39.575 39.000 -0.507 0.000 1.349 109 F HN 0.319 nan 8.300 nan 0.000 0.464 110 L N 1.785 123.077 121.223 0.114 0.000 2.334 110 L HA 0.787 5.104 4.340 -0.040 0.000 0.272 110 L C -0.188 176.797 176.870 0.191 0.000 1.020 110 L CA -0.825 54.048 54.840 0.055 0.000 0.812 110 L CB 1.857 43.909 42.059 -0.012 0.000 1.264 110 L HN 0.879 nan 8.230 nan 0.000 0.439 111 S N 0.760 116.559 115.700 0.165 0.000 2.550 111 S HA 0.353 4.800 4.470 -0.040 0.000 0.270 111 S C -1.141 173.531 174.600 0.119 0.000 1.145 111 S CA -0.651 57.657 58.200 0.179 0.000 0.852 111 S CB 1.946 65.342 63.200 0.326 0.000 1.119 111 S HN 0.540 nan 8.310 nan 0.000 0.465 112 Q N 1.670 121.524 119.800 0.089 0.000 2.373 112 Q HA 0.618 4.934 4.340 -0.040 0.000 0.255 112 Q C -0.037 176.108 176.000 0.242 0.000 0.980 112 Q CA 0.342 56.265 55.803 0.200 0.000 0.882 112 Q CB 0.876 29.724 28.738 0.183 0.000 1.249 112 Q HN 0.838 nan 8.270 nan 0.000 0.438 113 T N -0.238 114.405 114.554 0.148 0.000 2.778 113 T HA 0.534 4.860 4.350 -0.040 0.000 0.293 113 T C -2.209 172.441 174.700 -0.082 0.000 1.144 113 T CA -1.602 60.545 62.100 0.078 0.000 1.010 113 T CB 1.146 69.871 68.868 -0.237 0.000 1.325 113 T HN 0.416 nan 8.240 nan 0.000 0.515 114 P HA 0.070 nan 4.420 nan 0.000 0.225 114 P C 0.007 176.923 177.300 -0.640 0.000 1.148 114 P CA 0.831 63.676 63.100 -0.425 0.000 0.779 114 P CB -0.178 31.200 31.700 -0.537 0.000 0.780 115 Y N -1.228 118.929 120.300 -0.238 0.000 2.607 115 Y HA 0.471 4.997 4.550 -0.040 0.000 0.266 115 Y C 1.575 177.348 175.900 -0.213 0.000 1.178 115 Y CA 0.113 58.058 58.100 -0.259 0.000 1.226 115 Y CB -0.174 38.049 38.460 -0.394 0.000 1.144 115 Y HN -0.085 nan 8.280 nan 0.000 0.528 116 G N -0.434 108.323 108.800 -0.072 0.000 2.660 116 G HA2 -0.235 3.701 3.960 -0.040 0.000 0.247 116 G HA3 -0.235 3.701 3.960 -0.040 0.000 0.247 116 G C -0.647 174.313 174.900 0.101 0.000 1.328 116 G CA -1.159 43.919 45.100 -0.037 0.000 0.884 116 G HN 0.204 nan 8.290 nan 0.000 0.531 117 Y N 0.940 121.203 120.300 -0.061 0.000 2.620 117 Y HA 0.379 4.906 4.550 -0.040 0.000 0.330 117 Y C 1.629 177.468 175.900 -0.102 0.000 1.186 117 Y CA -0.052 58.021 58.100 -0.045 0.000 1.467 117 Y CB 0.423 38.870 38.460 -0.022 0.000 1.262 117 Y HN 0.441 nan 8.280 nan 0.000 0.550 118 R N 1.184 121.705 120.500 0.034 0.000 2.836 118 R HA 0.411 4.727 4.340 -0.040 0.000 0.269 118 R C -1.165 175.001 176.300 -0.222 0.000 1.010 118 R CA -1.017 54.974 56.100 -0.182 0.000 0.930 118 R CB 2.174 32.217 30.300 -0.429 0.000 1.218 118 R HN 0.507 nan 8.270 nan 0.000 0.473 119 S N 0.839 116.313 115.700 -0.377 0.000 2.525 119 S HA 0.699 5.145 4.470 -0.040 0.000 0.290 119 S C -1.215 172.998 174.600 -0.646 0.000 1.152 119 S CA -0.457 57.530 58.200 -0.355 0.000 1.072 119 S CB 0.427 63.497 63.200 -0.217 0.000 1.027 119 S HN 0.357 nan 8.310 nan 0.000 0.500 120 F N 1.353 120.935 119.950 -0.612 0.000 2.603 120 F HA 0.562 5.065 4.527 -0.040 0.000 0.317 120 F C 0.228 175.789 175.800 -0.398 0.000 1.066 120 F CA -0.770 56.896 58.000 -0.556 0.000 0.941 120 F CB 2.514 40.986 39.000 -0.880 0.000 1.291 120 F HN 0.396 nan 8.300 nan 0.000 0.472 121 S N 1.914 117.716 115.700 0.169 0.000 2.789 121 S HA 0.332 4.778 4.470 -0.040 0.000 0.286 121 S C -1.006 173.863 174.600 0.450 0.000 1.153 121 S CA -0.905 57.456 58.200 0.269 0.000 1.084 121 S CB 0.630 63.953 63.200 0.204 0.000 1.036 121 S HN 0.434 nan 8.310 nan 0.000 0.484 122 N N 2.163 121.153 118.700 0.482 0.000 2.503 122 N HA 0.443 5.159 4.740 -0.040 0.000 0.267 122 N C -0.530 175.146 175.510 0.278 0.000 1.214 122 N CA -0.063 53.266 53.050 0.466 0.000 0.959 122 N CB 0.754 39.505 38.487 0.439 0.000 1.142 122 N HN 0.505 nan 8.380 nan 0.000 0.455 123 I N 2.066 122.758 120.570 0.204 0.000 2.378 123 I HA 0.374 4.520 4.170 -0.040 0.000 0.291 123 I C -0.487 175.691 176.117 0.102 0.000 0.992 123 I CA -0.633 60.712 61.300 0.074 0.000 1.154 123 I CB 1.114 39.054 38.000 -0.099 0.000 1.315 123 I HN 0.211 nan 8.210 nan 0.000 0.448 124 I N 4.949 125.552 120.570 0.055 0.000 2.465 124 I HA 0.335 4.481 4.170 -0.040 0.000 0.291 124 I C -0.115 176.024 176.117 0.037 0.000 1.014 124 I CA -0.137 61.175 61.300 0.020 0.000 1.093 124 I CB 2.069 40.069 38.000 0.001 0.000 1.267 124 I HN 0.400 nan 8.210 nan 0.000 0.431 125 S N 3.769 119.498 115.700 0.048 0.000 2.596 125 S HA 0.735 5.181 4.470 -0.040 0.000 0.318 125 S C -0.752 174.039 174.600 0.318 0.000 1.097 125 S CA -0.296 57.971 58.200 0.111 0.000 1.080 125 S CB 0.651 63.778 63.200 -0.122 0.000 0.991 125 S HN 0.618 nan 8.310 nan 0.000 0.471 126 T N 5.491 120.260 114.554 0.358 0.000 2.861 126 T HA 0.485 4.811 4.350 -0.040 0.000 0.287 126 T C -0.669 174.121 174.700 0.151 0.000 1.003 126 T CA -0.542 61.697 62.100 0.232 0.000 0.977 126 T CB 1.019 69.872 68.868 -0.024 0.000 0.996 126 T HN 0.528 nan 8.240 nan 0.000 0.448 127 L N 3.370 124.569 121.223 -0.039 0.000 2.289 127 L HA 0.441 4.757 4.340 -0.040 0.000 0.285 127 L C 0.258 177.143 176.870 0.026 0.000 1.049 127 L CA -0.836 53.863 54.840 -0.235 0.000 0.804 127 L CB 0.491 42.230 42.059 -0.534 0.000 1.195 127 L HN 0.767 nan 8.230 nan 0.000 0.428 128 N N 2.302 121.000 118.700 -0.003 0.000 2.648 128 N HA -0.143 4.573 4.740 -0.040 0.000 0.265 128 N C -2.170 173.462 175.510 0.205 0.000 1.100 128 N CA -0.053 53.033 53.050 0.061 0.000 0.715 128 N CB -0.680 37.805 38.487 -0.004 0.000 0.881 128 N HN 0.467 nan 8.380 nan 0.000 0.548 129 P HA -0.178 nan 4.420 nan 0.000 0.217 129 P C 1.645 179.079 177.300 0.223 0.000 1.148 129 P CA 1.868 65.035 63.100 0.112 0.000 0.828 129 P CB 0.054 31.789 31.700 0.058 0.000 0.783 130 T N -4.335 110.310 114.554 0.151 0.000 3.100 130 T HA 0.339 4.665 4.350 -0.040 0.000 0.253 130 T C 0.909 175.632 174.700 0.038 0.000 1.118 130 T CA -0.064 62.095 62.100 0.098 0.000 1.058 130 T CB -0.727 68.139 68.868 -0.003 0.000 0.953 130 T HN 0.040 nan 8.240 nan 0.000 0.515 131 A N 1.659 124.532 122.820 0.089 0.000 2.531 131 A HA 0.276 4.572 4.320 -0.040 0.000 0.236 131 A C 1.381 178.964 177.584 -0.001 0.000 1.062 131 A CA -0.212 51.788 52.037 -0.062 0.000 0.760 131 A CB 0.240 19.119 19.000 -0.202 0.000 0.995 131 A HN 0.482 nan 8.150 nan 0.000 0.501 132 K N 0.907 121.151 120.400 -0.260 0.000 2.097 132 K HA -0.074 4.223 4.320 -0.040 0.000 0.205 132 K C 0.403 176.966 176.600 -0.062 0.000 1.050 132 K CA 1.111 57.130 56.287 -0.446 0.000 0.938 132 K CB 0.002 31.783 32.500 -1.198 0.000 0.718 132 K HN 0.677 nan 8.250 nan 0.000 0.442 133 R N 0.304 120.745 120.500 -0.099 0.000 2.637 133 R HA 0.353 4.669 4.340 -0.040 0.000 0.291 133 R C -1.083 175.082 176.300 -0.223 0.000 0.963 133 R CA -0.597 55.516 56.100 0.022 0.000 0.901 133 R CB 1.590 31.909 30.300 0.031 0.000 1.160 133 R HN 0.064 nan 8.270 nan 0.000 0.457 134 H N 0.584 119.666 119.070 0.021 0.000 2.806 134 H HA 0.283 4.815 4.556 -0.040 0.000 0.367 134 H C -1.242 174.033 175.328 -0.088 0.000 1.136 134 H CA -0.850 55.177 56.048 -0.036 0.000 1.178 134 H CB 1.689 31.423 29.762 -0.048 0.000 1.718 134 H HN 0.244 nan 8.280 nan 0.000 0.540 135 L N 3.185 124.376 121.223 -0.054 0.000 2.326 135 L HA 0.509 4.825 4.340 -0.040 0.000 0.278 135 L C -1.121 175.676 176.870 -0.121 0.000 1.092 135 L CA -0.238 54.450 54.840 -0.253 0.000 0.810 135 L CB 0.633 42.436 42.059 -0.427 0.000 1.153 135 L HN 0.450 nan 8.230 nan 0.000 0.439 136 V N 6.548 126.364 119.914 -0.164 0.000 2.444 136 V HA 0.439 4.536 4.120 -0.040 0.000 0.294 136 V C -0.064 175.926 176.094 -0.173 0.000 1.022 136 V CA -0.614 61.599 62.300 -0.145 0.000 0.850 136 V CB 1.455 33.173 31.823 -0.174 0.000 0.992 136 V HN 0.641 nan 8.190 nan 0.000 0.426 137 L N 4.271 125.395 121.223 -0.166 0.000 2.317 137 L HA 0.967 5.283 4.340 -0.040 0.000 0.281 137 L C 0.179 176.886 176.870 -0.272 0.000 1.024 137 L CA -0.365 54.365 54.840 -0.183 0.000 0.810 137 L CB 1.700 43.670 42.059 -0.148 0.000 1.240 137 L HN 0.778 nan 8.230 nan 0.000 0.427 138 A N 1.953 124.637 122.820 -0.227 0.000 2.609 138 A HA 0.883 5.179 4.320 -0.040 0.000 0.291 138 A C -0.921 176.605 177.584 -0.097 0.000 1.096 138 A CA -0.492 51.385 52.037 -0.267 0.000 0.684 138 A CB 1.805 20.709 19.000 -0.160 0.000 1.282 138 A HN 0.973 nan 8.150 nan 0.000 0.412 139 C N -0.840 118.434 119.300 -0.043 0.000 3.284 139 C HA 0.885 5.322 4.460 -0.040 0.000 0.348 139 C C -0.746 174.465 174.990 0.368 0.000 1.448 139 C CA -0.565 58.549 59.018 0.160 0.000 1.223 139 C CB 0.491 28.259 27.740 0.048 0.000 1.588 139 C HN 1.652 nan 8.230 nan 0.000 0.451 140 H N -0.691 118.581 119.070 0.337 0.000 2.463 140 H HA 0.650 5.182 4.556 -0.040 0.000 0.332 140 H C -0.100 175.445 175.328 0.362 0.000 1.127 140 H CA -0.203 56.078 56.048 0.387 0.000 1.238 140 H CB 0.810 30.749 29.762 0.295 0.000 1.478 140 H HN 0.895 nan 8.280 nan 0.000 0.499 141 Y N 0.738 121.218 120.300 0.301 0.000 2.444 141 Y HA 0.184 4.710 4.550 -0.040 0.000 0.249 141 Y C -0.280 175.735 175.900 0.191 0.000 1.134 141 Y CA -0.800 57.402 58.100 0.170 0.000 1.261 141 Y CB 0.007 38.570 38.460 0.171 0.000 1.143 141 Y HN 0.678 nan 8.280 nan 0.000 0.523 142 D N 1.865 122.187 120.400 -0.130 0.000 2.358 142 D HA 0.230 4.846 4.640 -0.040 0.000 0.244 142 D C -0.195 176.236 176.300 0.218 0.000 1.163 142 D CA 0.077 54.044 54.000 -0.054 0.000 0.945 142 D CB 1.763 42.549 40.800 -0.024 0.000 1.152 142 D HN 0.302 nan 8.370 nan 0.000 0.451 143 S N -0.730 115.092 115.700 0.203 0.000 2.568 143 S HA 0.371 4.818 4.470 -0.040 0.000 0.302 143 S C -0.164 174.602 174.600 0.278 0.000 1.082 143 S CA -1.150 57.238 58.200 0.313 0.000 1.009 143 S CB 2.059 65.425 63.200 0.277 0.000 1.069 143 S HN 0.570 nan 8.310 nan 0.000 0.500 144 K N 1.168 121.726 120.400 0.264 0.000 2.401 144 K HA 0.066 4.362 4.320 -0.040 0.000 0.278 144 K C -0.882 175.534 176.600 -0.307 0.000 1.018 144 K CA -0.381 55.781 56.287 -0.209 0.000 0.981 144 K CB 0.140 32.232 32.500 -0.680 0.000 0.933 144 K HN 0.707 nan 8.250 nan 0.000 0.477 145 Y N 4.935 124.925 120.300 -0.517 0.000 2.465 145 Y HA 0.196 4.722 4.550 -0.039 0.000 0.331 145 Y C -1.342 174.092 175.900 -0.778 0.000 1.102 145 Y CA 0.264 58.036 58.100 -0.547 0.000 1.358 145 Y CB 0.208 38.308 38.460 -0.600 0.000 1.213 145 Y HN 0.419 nan 8.280 nan 0.000 0.525 146 F N 3.429 122.569 119.950 -1.351 0.000 2.581 146 F HA 0.312 4.815 4.527 -0.040 0.000 0.311 146 F C -0.172 175.080 175.800 -0.914 0.000 1.113 146 F CA -1.022 56.401 58.000 -0.961 0.000 0.935 146 F CB 1.634 40.358 39.000 -0.460 0.000 1.232 146 F HN 0.496 nan 8.300 nan 0.000 0.445 147 S N 1.593 117.086 115.700 -0.344 0.000 2.585 147 S HA 0.257 4.704 4.470 -0.040 0.000 0.273 147 S C -0.295 174.419 174.600 0.190 0.000 1.339 147 S CA -0.618 57.558 58.200 -0.039 0.000 1.028 147 S CB 0.216 63.470 63.200 0.090 0.000 0.906 147 S HN 0.499 nan 8.310 nan 0.000 0.528 148 H N 0.778 119.902 119.070 0.090 0.000 3.001 148 H HA 0.197 4.729 4.556 -0.040 0.000 0.334 148 H C -0.719 174.716 175.328 0.177 0.000 1.034 148 H CA -0.198 55.923 56.048 0.121 0.000 1.420 148 H CB -0.005 29.811 29.762 0.089 0.000 1.405 148 H HN 0.814 nan 8.280 nan 0.000 0.593 149 W N 4.014 125.369 121.300 0.092 0.000 2.499 149 W HA 0.273 4.910 4.660 -0.038 0.000 0.320 149 W C -0.457 176.072 176.519 0.016 0.000 1.010 149 W CA -0.738 56.627 57.345 0.034 0.000 1.267 149 W CB 0.268 29.718 29.460 -0.018 0.000 1.316 149 W HN 0.814 nan 8.180 nan 0.000 0.431 150 N N 6.135 124.511 118.700 -0.540 0.000 2.738 150 N HA -0.330 4.386 4.740 -0.040 0.000 0.249 150 N C -0.019 175.345 175.510 -0.245 0.000 1.047 150 N CA 0.793 53.495 53.050 -0.580 0.000 0.707 150 N CB -0.892 36.899 38.487 -1.160 0.000 0.937 150 N HN 0.727 nan 8.380 nan 0.000 0.545 151 N N -2.018 116.621 118.700 -0.103 0.000 2.863 151 N HA -0.188 4.529 4.740 -0.040 0.000 0.245 151 N C -0.462 175.019 175.510 -0.048 0.000 1.001 151 N CA 1.428 54.449 53.050 -0.048 0.000 0.901 151 N CB -0.652 37.799 38.487 -0.059 0.000 1.124 151 N HN 0.600 nan 8.380 nan 0.000 0.582 152 R N 0.310 120.811 120.500 0.001 0.000 2.540 152 R HA 0.692 5.009 4.340 -0.040 0.000 0.287 152 R C -0.131 176.152 176.300 -0.029 0.000 0.980 152 R CA -0.647 55.466 56.100 0.022 0.000 0.966 152 R CB 1.862 32.248 30.300 0.144 0.000 1.106 152 R HN -0.146 nan 8.270 nan 0.000 0.480 153 V N 2.811 122.677 119.914 -0.080 0.000 2.656 153 V HA 0.279 4.375 4.120 -0.040 0.000 0.307 153 V C -0.807 175.315 176.094 0.047 0.000 1.051 153 V CA -0.856 61.386 62.300 -0.098 0.000 0.893 153 V CB 1.796 33.468 31.823 -0.252 0.000 0.999 153 V HN 0.564 nan 8.190 nan 0.000 0.426 154 F N 5.236 125.191 119.950 0.009 0.000 2.445 154 F HA 0.424 4.926 4.527 -0.041 0.000 0.359 154 F C 0.902 176.740 175.800 0.064 0.000 1.101 154 F CA -0.062 57.956 58.000 0.031 0.000 1.177 154 F CB 1.378 40.463 39.000 0.142 0.000 1.110 154 F HN 0.327 nan 8.300 nan 0.000 0.522 155 V N 3.313 122.868 119.914 -0.598 0.000 3.477 155 V HA 0.386 4.482 4.120 -0.040 0.000 0.297 155 V C 0.986 176.742 176.094 -0.563 0.000 1.433 155 V CA 0.145 62.197 62.300 -0.414 0.000 1.052 155 V CB -0.336 31.352 31.823 -0.223 0.000 0.895 155 V HN 1.234 nan 8.190 nan 0.000 0.438 156 G N 1.327 109.399 108.800 -1.213 0.000 2.369 156 G HA2 -0.163 3.773 3.960 -0.040 0.000 0.286 156 G HA3 -0.163 3.773 3.960 -0.040 0.000 0.286 156 G C 1.010 175.758 174.900 -0.253 0.000 0.938 156 G CA 0.763 45.483 45.100 -0.633 0.000 1.271 156 G HN 1.412 nan 8.290 nan 0.000 0.488 157 A N 0.648 123.324 122.820 -0.239 0.000 1.883 157 A HA 0.015 4.311 4.320 -0.040 0.000 0.217 157 A C 2.647 180.179 177.584 -0.087 0.000 1.186 157 A CA 2.741 54.688 52.037 -0.151 0.000 0.624 157 A CB -0.613 18.313 19.000 -0.123 0.000 0.822 157 A HN 1.648 nan 8.150 nan 0.000 0.444 158 T N -3.650 110.891 114.554 -0.022 0.000 3.081 158 T HA 0.112 4.438 4.350 -0.040 0.000 0.255 158 T C 0.247 174.981 174.700 0.057 0.000 1.113 158 T CA 0.920 63.034 62.100 0.024 0.000 1.082 158 T CB 0.025 68.936 68.868 0.072 0.000 0.939 158 T HN 0.278 nan 8.240 nan 0.000 0.506 159 D N 0.736 121.181 120.400 0.074 0.000 2.443 159 D HA 0.371 4.987 4.640 -0.040 0.000 0.281 159 D C -0.750 175.601 176.300 0.085 0.000 1.210 159 D CA -0.510 53.596 54.000 0.177 0.000 0.875 159 D CB 0.483 41.493 40.800 0.350 0.000 1.125 159 D HN 0.053 nan 8.370 nan 0.000 0.503 160 S N 0.913 116.476 115.700 -0.229 0.000 2.617 160 S HA 0.379 4.826 4.470 -0.040 0.000 0.237 160 S C 1.244 175.775 174.600 -0.115 0.000 1.142 160 S CA -0.016 58.068 58.200 -0.194 0.000 1.167 160 S CB 0.896 63.890 63.200 -0.343 0.000 1.068 160 S HN 0.475 nan 8.310 nan 0.000 0.470 161 A N 0.753 123.518 122.820 -0.091 0.000 1.902 161 A HA -0.031 4.266 4.320 -0.040 0.000 0.217 161 A C 2.029 179.562 177.584 -0.085 0.000 1.181 161 A CA 1.650 53.640 52.037 -0.079 0.000 0.623 161 A CB -0.599 18.329 19.000 -0.121 0.000 0.818 161 A HN 0.442 nan 8.150 nan 0.000 0.443 162 V N 0.345 120.199 119.914 -0.101 0.000 2.261 162 V HA -0.150 3.946 4.120 -0.040 0.000 0.246 162 V C -0.109 175.964 176.094 -0.036 0.000 1.047 162 V CA 2.499 64.737 62.300 -0.103 0.000 1.015 162 V CB -1.368 30.398 31.823 -0.094 0.000 0.642 162 V HN 0.348 nan 8.190 nan 0.000 0.446 163 P HA -0.139 nan 4.420 nan 0.000 0.216 163 P C 1.846 179.170 177.300 0.040 0.000 1.153 163 P CA 1.660 64.770 63.100 0.017 0.000 0.858 163 P CB -0.185 31.530 31.700 0.026 0.000 0.789 164 C N -0.681 118.664 119.300 0.076 0.000 2.413 164 C HA -0.104 4.333 4.460 -0.040 0.000 0.276 164 C C 2.891 177.971 174.990 0.148 0.000 1.236 164 C CA 1.415 60.560 59.018 0.212 0.000 1.735 164 C CB -1.802 26.055 27.740 0.194 0.000 2.031 164 C HN 0.232 nan 8.230 nan 0.000 0.474 165 A N -0.156 122.690 122.820 0.043 0.000 1.972 165 A HA -0.165 4.131 4.320 -0.040 0.000 0.219 165 A C 2.106 179.703 177.584 0.021 0.000 1.169 165 A CA 1.771 53.814 52.037 0.009 0.000 0.635 165 A CB -0.544 18.416 19.000 -0.068 0.000 0.810 165 A HN 0.638 nan 8.150 nan 0.000 0.446 166 M N -1.349 118.264 119.600 0.022 0.000 2.175 166 M HA -0.118 4.338 4.480 -0.040 0.000 0.264 166 M C 2.335 178.654 176.300 0.032 0.000 1.063 166 M CA 1.628 56.946 55.300 0.030 0.000 1.119 166 M CB -0.409 32.205 32.600 0.024 0.000 1.377 166 M HN 0.406 nan 8.290 nan 0.000 0.415 167 M N -0.157 119.463 119.600 0.033 0.000 2.132 167 M HA -0.165 4.291 4.480 -0.040 0.000 0.263 167 M C 2.048 178.371 176.300 0.038 0.000 1.065 167 M CA 1.472 56.780 55.300 0.013 0.000 1.122 167 M CB -0.360 32.205 32.600 -0.058 0.000 1.365 167 M HN 0.262 nan 8.290 nan 0.000 0.411 168 L N -0.366 120.891 121.223 0.057 0.000 2.056 168 L HA -0.190 4.127 4.340 -0.040 0.000 0.207 168 L C 2.514 179.379 176.870 -0.009 0.000 1.078 168 L CA 1.102 55.929 54.840 -0.022 0.000 0.749 168 L CB -0.619 41.394 42.059 -0.078 0.000 0.901 168 L HN 0.268 nan 8.230 nan 0.000 0.433 169 E N 0.881 121.094 120.200 0.021 0.000 2.106 169 E HA -0.233 4.093 4.350 -0.040 0.000 0.192 169 E C 2.095 178.728 176.600 0.054 0.000 0.984 169 E CA 1.122 57.545 56.400 0.039 0.000 0.806 169 E CB -0.274 29.458 29.700 0.054 0.000 0.750 169 E HN 0.397 nan 8.360 nan 0.000 0.458 170 L N -0.232 121.026 121.223 0.057 0.000 2.046 170 L HA -0.067 4.249 4.340 -0.040 0.000 0.208 170 L C 2.302 179.238 176.870 0.109 0.000 1.077 170 L CA 1.821 56.708 54.840 0.079 0.000 0.747 170 L CB -0.529 41.575 42.059 0.075 0.000 0.896 170 L HN 0.233 nan 8.230 nan 0.000 0.432 171 A N -0.144 122.736 122.820 0.100 0.000 1.933 171 A HA -0.245 4.051 4.320 -0.040 0.000 0.218 171 A C 2.493 180.173 177.584 0.160 0.000 1.175 171 A CA 1.815 53.957 52.037 0.176 0.000 0.628 171 A CB -0.659 18.341 19.000 0.000 0.000 0.814 171 A HN 0.537 nan 8.150 nan 0.000 0.444 172 R N -0.442 120.107 120.500 0.082 0.000 2.057 172 R HA -0.030 4.286 4.340 -0.040 0.000 0.229 172 R C 2.329 178.678 176.300 0.082 0.000 1.136 172 R CA 1.356 57.501 56.100 0.074 0.000 0.952 172 R CB -0.433 29.891 30.300 0.040 0.000 0.848 172 R HN 0.402 nan 8.270 nan 0.000 0.430 173 A N 1.091 123.957 122.820 0.077 0.000 1.972 173 A HA -0.073 4.223 4.320 -0.040 0.000 0.219 173 A C 1.936 179.567 177.584 0.077 0.000 1.169 173 A CA 1.088 53.169 52.037 0.072 0.000 0.635 173 A CB -0.269 18.773 19.000 0.070 0.000 0.810 173 A HN 0.369 nan 8.150 nan 0.000 0.446 174 L N -0.709 120.572 121.223 0.097 0.000 2.653 174 L HA 0.078 4.394 4.340 -0.040 0.000 0.231 174 L C 1.499 178.427 176.870 0.097 0.000 1.153 174 L CA 0.196 55.092 54.840 0.094 0.000 0.933 174 L CB -0.193 41.929 42.059 0.106 0.000 1.175 174 L HN 0.266 nan 8.230 nan 0.000 0.473 175 D N 1.569 122.034 120.400 0.109 0.000 2.116 175 D HA -0.271 4.345 4.640 -0.040 0.000 0.193 175 D C 2.146 178.482 176.300 0.060 0.000 0.998 175 D CA 1.585 55.653 54.000 0.113 0.000 0.836 175 D CB 0.274 41.144 40.800 0.117 0.000 0.951 175 D HN 0.176 nan 8.370 nan 0.000 0.449 176 K N 0.093 120.521 120.400 0.048 0.000 2.057 176 K HA -0.174 4.123 4.320 -0.040 0.000 0.207 176 K C 2.051 178.661 176.600 0.016 0.000 1.049 176 K CA 1.280 57.584 56.287 0.028 0.000 0.931 176 K CB 0.047 32.563 32.500 0.026 0.000 0.714 176 K HN 0.023 nan 8.250 nan 0.000 0.440 177 K N 0.412 120.826 120.400 0.023 0.000 2.097 177 K HA -0.065 4.232 4.320 -0.040 0.000 0.205 177 K C 2.071 178.668 176.600 -0.005 0.000 1.050 177 K CA 1.246 57.542 56.287 0.015 0.000 0.938 177 K CB -0.047 32.470 32.500 0.029 0.000 0.718 177 K HN 0.147 nan 8.250 nan 0.000 0.442 178 L N 0.683 121.902 121.223 -0.007 0.000 2.141 178 L HA -0.146 4.170 4.340 -0.040 0.000 0.209 178 L C 2.287 179.089 176.870 -0.114 0.000 1.094 178 L CA 0.322 55.121 54.840 -0.069 0.000 0.763 178 L CB -0.366 41.650 42.059 -0.071 0.000 0.908 178 L HN 0.176 nan 8.230 nan 0.000 0.437 179 L N 0.206 121.387 121.223 -0.070 0.000 2.127 179 L HA -0.208 4.109 4.340 -0.040 0.000 0.211 179 L C 2.711 179.542 176.870 -0.065 0.000 1.089 179 L CA 2.043 56.840 54.840 -0.071 0.000 0.757 179 L CB -0.547 41.494 42.059 -0.030 0.000 0.899 179 L HN 0.351 nan 8.230 nan 0.000 0.434 180 S N -1.424 114.247 115.700 -0.048 0.000 2.474 180 S HA -0.128 4.318 4.470 -0.040 0.000 0.235 180 S C 1.861 176.429 174.600 -0.054 0.000 0.997 180 S CA 1.048 59.225 58.200 -0.040 0.000 0.949 180 S CB -0.831 62.356 63.200 -0.022 0.000 0.766 180 S HN 0.549 nan 8.310 nan 0.000 0.517 181 L N 0.552 121.727 121.223 -0.080 0.000 2.478 181 L HA 0.178 4.495 4.340 -0.040 0.000 0.223 181 L C 1.635 178.448 176.870 -0.095 0.000 1.140 181 L CA 0.384 55.169 54.840 -0.092 0.000 0.842 181 L CB -0.317 41.666 42.059 -0.127 0.000 0.953 181 L HN 0.317 nan 8.230 nan 0.000 0.452 190 D N 2.154 122.490 120.400 -0.108 0.000 2.671 190 D HA 0.247 4.864 4.640 -0.040 0.000 0.228 190 D C -0.726 175.458 176.300 -0.193 0.000 1.102 190 D CA 0.122 54.031 54.000 -0.153 0.000 1.044 190 D CB -0.062 40.628 40.800 -0.183 0.000 1.113 190 D HN 0.174 nan 8.370 nan 0.000 0.480 191 L N 0.873 121.977 121.223 -0.199 0.000 2.410 191 L HA 0.601 4.917 4.340 -0.040 0.000 0.270 191 L C -0.788 175.927 176.870 -0.258 0.000 0.983 191 L CA -0.247 54.448 54.840 -0.241 0.000 0.822 191 L CB 1.888 43.828 42.059 -0.200 0.000 1.285 191 L HN 0.015 nan 8.230 nan 0.000 0.409 192 S N 3.227 118.685 115.700 -0.403 0.000 2.998 192 S HA 0.801 5.247 4.470 -0.040 0.000 0.323 192 S C -1.784 172.756 174.600 -0.100 0.000 1.141 192 S CA -0.488 57.554 58.200 -0.264 0.000 0.873 192 S CB 0.987 64.033 63.200 -0.257 0.000 1.315 192 S HN 0.731 nan 8.310 nan 0.000 0.637 193 L N 2.064 123.321 121.223 0.056 0.000 2.346 193 L HA 0.707 5.023 4.340 -0.040 0.000 0.274 193 L C -0.769 176.258 176.870 0.261 0.000 1.007 193 L CA -0.025 54.897 54.840 0.136 0.000 0.818 193 L CB 1.699 43.807 42.059 0.081 0.000 1.284 193 L HN 0.766 nan 8.230 nan 0.000 0.424 194 Q N 3.676 123.595 119.800 0.198 0.000 2.359 194 Q HA 0.662 4.979 4.340 -0.040 0.000 0.274 194 Q C -2.097 173.930 176.000 0.045 0.000 1.074 194 Q CA -0.692 55.193 55.803 0.136 0.000 0.810 194 Q CB 2.000 30.689 28.738 -0.081 0.000 1.342 194 Q HN 0.736 nan 8.270 nan 0.000 0.427 195 L N 4.317 125.541 121.223 0.002 0.000 2.346 195 L HA 0.634 4.950 4.340 -0.040 0.000 0.276 195 L C -0.683 175.977 176.870 -0.349 0.000 1.006 195 L CA -0.813 53.876 54.840 -0.251 0.000 0.817 195 L CB 1.756 43.624 42.059 -0.318 0.000 1.272 195 L HN 0.586 nan 8.230 nan 0.000 0.421 196 I N 2.410 122.637 120.570 -0.571 0.000 2.466 196 I HA 0.359 4.505 4.170 -0.040 0.000 0.289 196 I C -1.136 174.506 176.117 -0.792 0.000 1.026 196 I CA -0.255 60.686 61.300 -0.597 0.000 1.078 196 I CB 1.982 39.516 38.000 -0.778 0.000 1.249 196 I HN 0.358 nan 8.210 nan 0.000 0.429 197 F N 5.918 125.693 119.950 -0.290 0.000 2.325 197 F HA 0.447 4.951 4.527 -0.039 0.000 0.369 197 F C -0.185 175.711 175.800 0.160 0.000 1.095 197 F CA -0.570 57.401 58.000 -0.048 0.000 1.082 197 F CB 0.582 39.537 39.000 -0.076 0.000 1.289 197 F HN 0.177 nan 8.300 nan 0.000 0.462 198 F N 1.671 121.889 119.950 0.446 0.000 2.443 198 F HA 0.205 4.708 4.527 -0.040 0.000 0.353 198 F C 0.717 176.756 175.800 0.398 0.000 1.101 198 F CA -0.357 57.894 58.000 0.417 0.000 1.226 198 F CB 0.413 39.599 39.000 0.310 0.000 1.140 198 F HN 0.356 nan 8.300 nan 0.000 0.557 199 D N 0.707 121.443 120.400 0.559 0.000 2.332 199 D HA 0.382 4.998 4.640 -0.040 0.000 0.252 199 D C 0.809 177.323 176.300 0.355 0.000 1.050 199 D CA 0.238 54.374 54.000 0.227 0.000 0.970 199 D CB 1.493 42.495 40.800 0.338 0.000 1.141 199 D HN 0.741 nan 8.370 nan 0.000 0.485 200 G N 1.965 110.953 108.800 0.313 0.000 2.283 200 G HA2 -0.305 3.631 3.960 -0.040 0.000 0.280 200 G HA3 -0.305 3.631 3.960 -0.040 0.000 0.280 200 G C 0.905 175.959 174.900 0.257 0.000 1.029 200 G CA 0.812 46.142 45.100 0.384 0.000 0.840 200 G HN 0.601 nan 8.290 nan 0.000 0.505 201 E N -0.055 120.208 120.200 0.105 0.000 2.106 201 E HA -0.085 4.241 4.350 -0.040 0.000 0.192 201 E C 0.973 177.535 176.600 -0.064 0.000 0.984 201 E CA 0.857 57.227 56.400 -0.051 0.000 0.806 201 E CB 0.060 29.577 29.700 -0.304 0.000 0.750 201 E HN 0.697 nan 8.360 nan 0.000 0.458 202 E N 0.478 120.624 120.200 -0.091 0.000 2.366 202 E HA 0.313 4.639 4.350 -0.040 0.000 0.266 202 E C -0.359 176.221 176.600 -0.033 0.000 1.051 202 E CA -0.142 56.214 56.400 -0.073 0.000 0.884 202 E CB 1.197 30.802 29.700 -0.158 0.000 1.006 202 E HN 0.182 nan 8.360 nan 0.000 0.417 203 A N 1.998 124.820 122.820 0.003 0.000 2.407 203 A HA 0.178 4.474 4.320 -0.040 0.000 0.248 203 A C 0.417 177.962 177.584 -0.066 0.000 1.082 203 A CA -0.201 51.864 52.037 0.047 0.000 0.785 203 A CB 0.001 19.045 19.000 0.073 0.000 1.020 203 A HN 0.627 nan 8.150 nan 0.000 0.489 204 F N 0.699 120.732 119.950 0.138 0.000 2.259 204 F HA 0.017 4.520 4.527 -0.039 0.000 0.298 204 F C 1.360 177.182 175.800 0.037 0.000 1.088 204 F CA 1.147 59.215 58.000 0.113 0.000 1.358 204 F CB -0.126 38.996 39.000 0.204 0.000 1.040 204 F HN 0.410 nan 8.300 nan 0.000 0.505 205 L N -2.177 119.131 121.223 0.142 0.000 2.638 205 L HA 0.235 4.551 4.340 -0.040 0.000 0.205 205 L C 0.198 177.018 176.870 -0.083 0.000 1.696 205 L CA -0.698 54.153 54.840 0.019 0.000 3.037 205 L CB -0.366 41.713 42.059 0.033 0.000 2.844 205 L HN -0.189 nan 8.230 nan 0.000 0.836 206 H N -1.274 117.831 119.070 0.059 0.000 2.533 206 H HA 0.101 4.633 4.556 -0.039 0.000 0.343 206 H C -1.206 174.213 175.328 0.151 0.000 1.160 206 H CA -1.052 55.068 56.048 0.119 0.000 1.218 206 H CB 1.380 31.230 29.762 0.147 0.000 1.566 206 H HN 0.330 nan 8.280 nan 0.000 0.522 207 W N 3.181 124.635 121.300 0.256 0.000 2.480 207 W HA 0.096 4.735 4.660 -0.035 0.000 0.337 207 W C -0.204 176.378 176.519 0.104 0.000 1.201 207 W CA 0.970 58.408 57.345 0.155 0.000 1.309 207 W CB 0.295 29.860 29.460 0.175 0.000 1.168 207 W HN 0.495 nan 8.180 nan 0.000 0.566 208 S N 3.891 118.810 115.700 -1.302 0.000 2.588 208 S HA 0.467 4.913 4.470 -0.040 0.000 0.269 208 S C -2.378 171.183 174.600 -1.732 0.000 1.157 208 S CA -1.268 56.035 58.200 -1.495 0.000 0.824 208 S CB 1.992 64.856 63.200 -0.561 0.000 1.126 208 S HN 0.256 nan 8.310 nan 0.000 0.464 209 P HA -0.046 nan 4.420 nan 0.000 0.218 209 P C 0.796 177.845 177.300 -0.418 0.000 1.148 209 P CA 1.414 64.169 63.100 -0.574 0.000 0.822 209 P CB 0.029 31.567 31.700 -0.270 0.000 0.784 210 Q N -1.760 117.811 119.800 -0.382 0.000 2.396 210 Q HA 0.067 4.383 4.340 -0.040 0.000 0.209 210 Q C 0.300 176.104 176.000 -0.326 0.000 0.906 210 Q CA 0.562 56.199 55.803 -0.277 0.000 0.927 210 Q CB -0.166 28.476 28.738 -0.159 0.000 1.069 210 Q HN 0.129 nan 8.270 nan 0.000 0.523 211 D N 0.827 121.001 120.400 -0.377 0.000 2.460 211 D HA 0.377 4.993 4.640 -0.040 0.000 0.268 211 D C -1.144 174.936 176.300 -0.367 0.000 1.153 211 D CA -0.254 53.602 54.000 -0.239 0.000 0.929 211 D CB 0.044 40.817 40.800 -0.045 0.000 1.015 211 D HN 0.086 nan 8.370 nan 0.000 0.502 212 S N 1.189 116.500 115.700 -0.649 0.000 2.735 212 S HA 0.142 4.588 4.470 -0.040 0.000 0.276 212 S C -0.191 174.119 174.600 -0.483 0.000 0.957 212 S CA -0.850 57.132 58.200 -0.363 0.000 0.933 212 S CB -0.328 62.806 63.200 -0.109 0.000 1.182 212 S HN 0.461 nan 8.310 nan 0.000 0.459 213 L N 0.246 121.350 121.223 -0.199 0.000 3.781 213 L HA -0.287 4.029 4.340 -0.040 0.000 0.426 213 L C 0.967 177.715 176.870 -0.203 0.000 1.197 213 L CA 0.761 55.497 54.840 -0.173 0.000 0.907 213 L CB -2.376 39.587 42.059 -0.160 0.000 1.812 213 L HN 0.809 nan 8.230 nan 0.000 0.956 214 Y N 0.381 120.608 120.300 -0.122 0.000 2.097 214 Y HA -0.183 4.343 4.550 -0.039 0.000 0.282 214 Y C 2.463 178.355 175.900 -0.014 0.000 1.152 214 Y CA 2.054 60.032 58.100 -0.203 0.000 1.136 214 Y CB -0.472 37.548 38.460 -0.734 0.000 0.975 214 Y HN 0.381 nan 8.280 nan 0.000 0.498 215 G N -0.826 108.162 108.800 0.314 0.000 2.402 215 G HA2 -0.243 3.694 3.960 -0.040 0.000 0.216 215 G HA3 -0.243 3.694 3.960 -0.040 0.000 0.216 215 G C 1.814 176.890 174.900 0.292 0.000 1.162 215 G CA 1.240 46.626 45.100 0.475 0.000 0.777 215 G HN 0.482 nan 8.290 nan 0.000 0.539 216 S N 0.509 116.210 115.700 0.001 0.000 2.387 216 S HA 0.009 4.456 4.470 -0.040 0.000 0.226 216 S C 2.222 176.697 174.600 -0.208 0.000 1.026 216 S CA 0.775 58.848 58.200 -0.211 0.000 0.972 216 S CB -0.271 62.506 63.200 -0.705 0.000 0.814 216 S HN 0.391 nan 8.310 nan 0.000 0.477 217 R N 0.378 120.748 120.500 -0.217 0.000 2.081 217 R HA -0.076 4.240 4.340 -0.040 0.000 0.235 217 R C 2.593 178.730 176.300 -0.272 0.000 1.131 217 R CA 1.533 57.476 56.100 -0.262 0.000 0.960 217 R CB -0.640 29.530 30.300 -0.217 0.000 0.856 217 R HN 0.648 nan 8.270 nan 0.000 0.436 218 H N 0.737 119.577 119.070 -0.382 0.000 2.326 218 H HA -0.107 4.425 4.556 -0.040 0.000 0.301 218 H C 2.001 177.112 175.328 -0.362 0.000 1.081 218 H CA 1.486 57.214 56.048 -0.534 0.000 1.334 218 H CB 0.087 29.079 29.762 -1.283 0.000 1.385 218 H HN 0.106 nan 8.280 nan 0.000 0.504 219 L N 1.318 122.431 121.223 -0.184 0.000 2.093 219 L HA 0.004 4.320 4.340 -0.040 0.000 0.208 219 L C 2.732 179.499 176.870 -0.173 0.000 1.085 219 L CA 1.854 56.659 54.840 -0.059 0.000 0.755 219 L CB -1.094 41.187 42.059 0.370 0.000 0.904 219 L HN 0.338 nan 8.230 nan 0.000 0.435 220 A N -0.460 122.093 122.820 -0.444 0.000 1.902 220 A HA -0.117 4.179 4.320 -0.040 0.000 0.217 220 A C 2.448 179.755 177.584 -0.461 0.000 1.181 220 A CA 1.807 53.339 52.037 -0.842 0.000 0.623 220 A CB -1.110 17.066 19.000 -1.374 0.000 0.818 220 A HN 0.545 nan 8.150 nan 0.000 0.443 221 A N -0.338 122.235 122.820 -0.412 0.000 1.898 221 A HA -0.141 4.156 4.320 -0.040 0.000 0.216 221 A C 2.137 179.550 177.584 -0.285 0.000 1.181 221 A CA 1.941 53.787 52.037 -0.318 0.000 0.620 221 A CB -0.431 18.387 19.000 -0.302 0.000 0.819 221 A HN 0.559 nan 8.150 nan 0.000 0.442 222 K N -0.795 119.389 120.400 -0.360 0.000 2.026 222 K HA -0.089 4.207 4.320 -0.040 0.000 0.208 222 K C 2.065 178.571 176.600 -0.157 0.000 1.048 222 K CA 1.693 57.812 56.287 -0.279 0.000 0.929 222 K CB -0.250 32.029 32.500 -0.368 0.000 0.713 222 K HN 0.489 nan 8.250 nan 0.000 0.439 223 M N 0.089 119.611 119.600 -0.129 0.000 2.175 223 M HA -0.094 4.363 4.480 -0.040 0.000 0.264 223 M C 2.265 178.507 176.300 -0.096 0.000 1.063 223 M CA 1.441 56.701 55.300 -0.067 0.000 1.119 223 M CB -0.148 32.464 32.600 0.020 0.000 1.377 223 M HN 0.265 nan 8.290 nan 0.000 0.415 224 A N 0.063 122.798 122.820 -0.142 0.000 2.015 224 A HA -0.105 4.191 4.320 -0.040 0.000 0.219 224 A C 2.073 179.579 177.584 -0.129 0.000 1.163 224 A CA 1.839 53.779 52.037 -0.161 0.000 0.646 224 A CB -0.588 18.310 19.000 -0.171 0.000 0.806 224 A HN 0.565 nan 8.150 nan 0.000 0.448 225 S N -1.632 114.004 115.700 -0.106 0.000 2.575 225 S HA 0.227 4.673 4.470 -0.040 0.000 0.237 225 S C 0.122 174.698 174.600 -0.039 0.000 0.975 225 S CA -0.038 58.119 58.200 -0.071 0.000 0.960 225 S CB -0.147 63.007 63.200 -0.076 0.000 0.822 225 S HN 0.179 nan 8.310 nan 0.000 0.472 226 T N 4.814 119.350 114.554 -0.031 0.000 2.772 226 T HA 0.479 4.805 4.350 -0.040 0.000 0.288 226 T C -2.926 171.809 174.700 0.057 0.000 0.994 226 T CA -1.490 60.616 62.100 0.010 0.000 0.951 226 T CB 1.453 70.326 68.868 0.008 0.000 0.933 226 T HN 0.071 nan 8.240 nan 0.000 0.447 227 P HA 0.229 nan 4.420 nan 0.000 0.266 227 P C -0.761 176.663 177.300 0.207 0.000 1.195 227 P CA 0.030 63.205 63.100 0.125 0.000 0.768 227 P CB 0.362 32.117 31.700 0.093 0.000 0.838 228 H N 2.263 121.417 119.070 0.141 0.000 3.026 228 H HA 0.381 4.913 4.556 -0.039 0.000 0.352 228 H C -2.765 172.719 175.328 0.261 0.000 1.090 228 H CA -1.884 54.259 56.048 0.159 0.000 1.268 228 H CB 1.563 31.428 29.762 0.171 0.000 1.816 228 H HN 0.209 nan 8.280 nan 0.000 0.518 229 P HA 0.184 nan 4.420 nan 0.000 0.275 229 P C -2.597 174.584 177.300 -0.199 0.000 1.266 229 P CA -1.579 61.072 63.100 -0.747 0.000 0.793 229 P CB -0.169 31.153 31.700 -0.630 0.000 1.074 230 P HA -0.028 nan 4.420 nan 0.000 0.261 230 P C 1.046 178.337 177.300 -0.015 0.000 1.165 230 P CA 2.024 65.117 63.100 -0.010 0.000 0.759 230 P CB -0.535 31.162 31.700 -0.005 0.000 0.772 231 G N 1.991 110.800 108.800 0.015 0.000 2.199 231 G HA2 -0.210 3.726 3.960 -0.040 0.000 0.254 231 G HA3 -0.210 3.726 3.960 -0.040 0.000 0.254 231 G C 0.487 175.407 174.900 0.035 0.000 0.982 231 G CA -0.032 45.080 45.100 0.019 0.000 0.632 231 G HN 0.849 nan 8.290 nan 0.000 0.529 232 A N -0.122 122.728 122.820 0.051 0.000 2.483 232 A HA 0.645 4.941 4.320 -0.040 0.000 0.238 232 A C 1.346 178.983 177.584 0.088 0.000 1.070 232 A CA 1.138 53.229 52.037 0.091 0.000 0.770 232 A CB 0.183 19.277 19.000 0.158 0.000 1.008 232 A HN 0.522 nan 8.150 nan 0.000 0.497 233 R N 1.533 122.085 120.500 0.087 0.000 2.140 233 R HA 0.102 4.419 4.340 -0.040 0.000 0.213 233 R C 1.292 177.637 176.300 0.074 0.000 1.059 233 R CA 1.056 57.197 56.100 0.068 0.000 1.000 233 R CB 0.305 30.638 30.300 0.054 0.000 0.910 233 R HN 0.769 nan 8.270 nan 0.000 0.455 234 G N 0.505 109.363 108.800 0.096 0.000 4.385 234 G HA2 0.042 3.979 3.960 -0.040 0.000 0.283 234 G HA3 0.042 3.979 3.960 -0.040 0.000 0.283 234 G C -0.253 174.739 174.900 0.153 0.000 1.020 234 G CA -0.194 44.963 45.100 0.095 0.000 0.790 234 G HN 0.216 nan 8.290 nan 0.000 0.420 235 T N -1.015 113.672 114.554 0.222 0.000 2.887 235 T HA 0.732 5.058 4.350 -0.040 0.000 0.288 235 T C 0.083 174.981 174.700 0.329 0.000 1.021 235 T CA -0.211 62.133 62.100 0.407 0.000 1.000 235 T CB 2.161 71.243 68.868 0.358 0.000 1.034 235 T HN 0.452 nan 8.240 nan 0.000 0.467 236 S N 1.552 117.346 115.700 0.157 0.000 2.766 236 S HA 0.356 4.802 4.470 -0.040 0.000 0.307 236 S C 1.041 175.702 174.600 0.101 0.000 1.121 236 S CA -0.963 57.226 58.200 -0.018 0.000 0.980 236 S CB 1.393 64.414 63.200 -0.300 0.000 1.159 236 S HN 0.752 nan 8.310 nan 0.000 0.546 237 Q N -0.251 119.585 119.800 0.060 0.000 2.226 237 Q HA 0.021 4.338 4.340 -0.040 0.000 0.204 237 Q C 1.789 177.801 176.000 0.020 0.000 0.975 237 Q CA 1.180 56.983 55.803 0.001 0.000 0.866 237 Q CB -0.567 28.115 28.738 -0.093 0.000 0.915 237 Q HN 0.624 nan 8.270 nan 0.000 0.440 238 L N -0.544 120.647 121.223 -0.054 0.000 2.093 238 L HA -0.187 4.130 4.340 -0.040 0.000 0.208 238 L C 1.878 178.794 176.870 0.076 0.000 1.085 238 L CA 1.310 56.147 54.840 -0.005 0.000 0.755 238 L CB -0.542 41.474 42.059 -0.072 0.000 0.904 238 L HN 0.396 nan 8.230 nan 0.000 0.435 239 H N -0.941 118.192 119.070 0.105 0.000 2.456 239 H HA -0.084 4.448 4.556 -0.040 0.000 0.296 239 H C 2.189 177.626 175.328 0.183 0.000 1.079 239 H CA 0.565 56.639 56.048 0.042 0.000 1.322 239 H CB -0.014 29.691 29.762 -0.095 0.000 1.388 239 H HN 0.380 nan 8.280 nan 0.000 0.538 240 G N 0.240 109.328 108.800 0.480 0.000 2.650 240 G HA2 -0.051 3.886 3.960 -0.040 0.000 0.214 240 G HA3 -0.051 3.886 3.960 -0.040 0.000 0.214 240 G C 0.520 175.608 174.900 0.313 0.000 1.136 240 G CA -0.189 45.257 45.100 0.576 0.000 0.789 240 G HN 0.205 nan 8.290 nan 0.000 0.536 241 M N 1.494 121.215 119.600 0.201 0.000 2.264 241 M HA 0.197 4.653 4.480 -0.040 0.000 0.340 241 M C 0.414 176.772 176.300 0.096 0.000 1.420 241 M CA -0.341 55.025 55.300 0.110 0.000 1.254 241 M CB 1.201 33.839 32.600 0.064 0.000 1.575 241 M HN -0.090 nan 8.290 nan 0.000 0.452 242 D N 1.993 122.437 120.400 0.073 0.000 2.117 242 D HA 0.002 4.618 4.640 -0.040 0.000 0.197 242 D C -0.223 176.087 176.300 0.016 0.000 0.987 242 D CA 1.399 55.440 54.000 0.068 0.000 0.829 242 D CB 0.344 41.169 40.800 0.042 0.000 0.961 242 D HN 0.364 nan 8.370 nan 0.000 0.460 243 L N -0.661 120.506 121.223 -0.094 0.000 2.592 243 L HA 0.360 4.676 4.340 -0.040 0.000 0.258 243 L C -2.209 174.567 176.870 -0.156 0.000 0.926 243 L CA -0.869 53.898 54.840 -0.121 0.000 0.885 243 L CB 1.652 43.550 42.059 -0.270 0.000 1.380 243 L HN -0.159 nan 8.230 nan 0.000 0.415 244 L N 5.777 126.932 121.223 -0.113 0.000 2.276 244 L HA 0.677 4.994 4.340 -0.040 0.000 0.286 244 L C -1.168 175.638 176.870 -0.108 0.000 1.024 244 L CA -0.201 54.548 54.840 -0.152 0.000 0.826 244 L CB 1.447 43.389 42.059 -0.196 0.000 1.211 244 L HN 0.396 nan 8.230 nan 0.000 0.422 245 V N 6.673 126.507 119.914 -0.133 0.000 2.304 245 V HA 0.302 4.399 4.120 -0.040 0.000 0.269 245 V C -0.175 175.879 176.094 -0.068 0.000 1.036 245 V CA -0.475 61.757 62.300 -0.114 0.000 0.840 245 V CB 0.994 32.698 31.823 -0.199 0.000 1.036 245 V HN 0.628 nan 8.190 nan 0.000 0.466 246 L N 7.158 128.389 121.223 0.014 0.000 2.265 246 L HA 0.610 4.926 4.340 -0.040 0.000 0.289 246 L C -0.650 176.314 176.870 0.157 0.000 1.033 246 L CA -0.023 54.867 54.840 0.084 0.000 0.814 246 L CB 1.140 43.248 42.059 0.082 0.000 1.203 246 L HN 0.416 nan 8.230 nan 0.000 0.423 247 L N 5.356 126.642 121.223 0.104 0.000 2.289 247 L HA 0.638 4.954 4.340 -0.040 0.000 0.285 247 L C -0.335 176.635 176.870 0.165 0.000 1.049 247 L CA 0.112 55.018 54.840 0.109 0.000 0.804 247 L CB 1.274 43.357 42.059 0.040 0.000 1.195 247 L HN 0.592 nan 8.230 nan 0.000 0.428 248 D N 2.461 122.971 120.400 0.183 0.000 2.717 248 D HA 0.419 5.035 4.640 -0.040 0.000 0.223 248 D C -0.250 176.122 176.300 0.119 0.000 1.240 248 D CA -0.457 53.650 54.000 0.178 0.000 0.801 248 D CB 1.602 42.544 40.800 0.236 0.000 1.556 248 D HN 0.406 nan 8.370 nan 0.000 0.462 249 L N 1.775 123.059 121.223 0.101 0.000 3.634 249 L HA -0.223 4.093 4.340 -0.040 0.000 0.423 249 L C -0.321 176.590 176.870 0.067 0.000 1.253 249 L CA 0.513 55.391 54.840 0.064 0.000 0.885 249 L CB -1.771 40.245 42.059 -0.072 0.000 1.789 249 L HN 0.398 nan 8.230 nan 0.000 0.904 250 I N -0.378 120.247 120.570 0.091 0.000 2.460 250 I HA 0.596 4.742 4.170 -0.040 0.000 0.298 250 I C 1.230 177.379 176.117 0.053 0.000 0.989 250 I CA 0.606 61.965 61.300 0.100 0.000 1.173 250 I CB 1.657 39.746 38.000 0.148 0.000 1.338 250 I HN 0.295 nan 8.210 nan 0.000 0.456 251 G N 3.757 112.582 108.800 0.041 0.000 2.738 251 G HA2 -0.043 3.893 3.960 -0.040 0.000 0.195 251 G HA3 -0.043 3.893 3.960 -0.040 0.000 0.195 251 G C 0.120 175.055 174.900 0.059 0.000 1.001 251 G CA -0.017 45.112 45.100 0.049 0.000 0.759 251 G HN 0.844 nan 8.290 nan 0.000 0.494 252 A N 0.670 123.511 122.820 0.036 0.000 2.257 252 A HA 0.829 5.125 4.320 -0.040 0.000 0.289 252 A C -2.261 175.336 177.584 0.021 0.000 1.095 252 A CA -1.061 51.000 52.037 0.041 0.000 0.836 252 A CB 0.293 19.317 19.000 0.040 0.000 1.111 252 A HN 0.112 nan 8.150 nan 0.000 0.497 253 P HA 0.172 nan 4.420 nan 0.000 0.274 253 P C -0.643 176.673 177.300 0.026 0.000 1.231 253 P CA -0.115 63.011 63.100 0.044 0.000 0.790 253 P CB 0.237 31.966 31.700 0.049 0.000 0.951 254 N N -1.358 117.383 118.700 0.069 0.000 2.725 254 N HA -0.118 4.598 4.740 -0.040 0.000 0.251 254 N C -1.999 173.510 175.510 -0.001 0.000 1.031 254 N CA 0.424 53.519 53.050 0.074 0.000 0.720 254 N CB -1.780 36.724 38.487 0.028 0.000 0.930 254 N HN 0.439 nan 8.380 nan 0.000 0.543 255 P HA 0.119 nan 4.420 nan 0.000 0.271 255 P C -0.132 176.999 177.300 -0.281 0.000 1.218 255 P CA 0.323 63.241 63.100 -0.304 0.000 0.780 255 P CB 0.791 32.163 31.700 -0.547 0.000 0.901 256 T N -0.406 113.940 114.554 -0.346 0.000 2.847 256 T HA 0.556 4.882 4.350 -0.040 0.000 0.291 256 T C -0.597 174.004 174.700 -0.165 0.000 0.998 256 T CA -0.597 61.422 62.100 -0.136 0.000 0.967 256 T CB 0.036 68.884 68.868 -0.034 0.000 0.954 256 T HN 0.076 nan 8.240 nan 0.000 0.441 257 F N 4.647 124.654 119.950 0.094 0.000 2.404 257 F HA 0.494 4.998 4.527 -0.039 0.000 0.354 257 F C -2.062 173.785 175.800 0.078 0.000 1.122 257 F CA -2.431 55.625 58.000 0.094 0.000 1.080 257 F CB 1.493 40.571 39.000 0.129 0.000 1.131 257 F HN 0.370 nan 8.300 nan 0.000 0.471 258 P HA 0.083 nan 4.420 nan 0.000 0.278 258 P C -0.970 175.641 177.300 -1.147 0.000 1.258 258 P CA -0.736 61.632 63.100 -1.220 0.000 0.811 258 P CB 0.818 31.429 31.700 -1.816 0.000 1.063 259 N N 0.920 118.791 118.700 -1.382 0.000 2.555 259 N HA 0.142 4.858 4.740 -0.040 0.000 0.244 259 N C 0.414 175.476 175.510 -0.747 0.000 1.114 259 N CA -0.310 51.906 53.050 -1.390 0.000 0.963 259 N CB -0.387 37.204 38.487 -1.493 0.000 1.276 259 N HN 0.216 nan 8.380 nan 0.000 0.510 260 F N 1.957 121.582 119.950 -0.541 0.000 2.206 260 F HA 0.070 4.578 4.527 -0.032 0.000 0.298 260 F C 0.135 175.466 175.800 -0.782 0.000 1.090 260 F CA 0.664 58.209 58.000 -0.758 0.000 1.323 260 F CB 0.146 38.394 39.000 -1.253 0.000 1.028 260 F HN 0.302 nan 8.300 nan 0.000 0.492 261 F N -0.284 119.775 119.950 0.182 0.000 2.529 261 F HA 0.353 4.860 4.527 -0.034 0.000 0.320 261 F C -1.643 174.216 175.800 0.098 0.000 1.118 261 F CA -3.048 55.038 58.000 0.142 0.000 0.915 261 F CB 0.839 39.938 39.000 0.165 0.000 1.161 261 F HN -0.369 nan 8.300 nan 0.000 0.445 262 P HA -0.159 nan 4.420 nan 0.000 0.220 262 P C 0.730 178.131 177.300 0.168 0.000 1.148 262 P CA 1.425 64.619 63.100 0.158 0.000 0.803 262 P CB 0.124 31.892 31.700 0.113 0.000 0.782 263 N N 0.152 118.973 118.700 0.202 0.000 2.461 263 N HA -0.052 4.664 4.740 -0.040 0.000 0.188 263 N C 0.909 176.565 175.510 0.244 0.000 1.134 263 N CA 0.786 53.939 53.050 0.172 0.000 0.878 263 N CB -0.864 37.697 38.487 0.124 0.000 0.972 263 N HN 0.165 nan 8.380 nan 0.000 0.456 264 S N -2.983 112.905 115.700 0.313 0.000 2.780 264 S HA 0.531 4.977 4.470 -0.040 0.000 0.248 264 S C 1.493 176.321 174.600 0.382 0.000 1.036 264 S CA -0.094 58.361 58.200 0.426 0.000 1.061 264 S CB 0.097 63.569 63.200 0.455 0.000 1.037 264 S HN 0.317 nan 8.310 nan 0.000 0.584 265 A N 3.759 126.729 122.820 0.249 0.000 1.940 265 A HA -0.157 4.139 4.320 -0.040 0.000 0.219 265 A C 2.329 180.025 177.584 0.187 0.000 1.176 265 A CA 1.598 53.753 52.037 0.197 0.000 0.631 265 A CB -0.763 18.296 19.000 0.097 0.000 0.814 265 A HN 0.764 nan 8.150 nan 0.000 0.446 266 R N -1.869 118.658 120.500 0.045 0.000 2.148 266 R HA -0.140 4.176 4.340 -0.040 0.000 0.227 266 R C 1.809 178.023 176.300 -0.143 0.000 1.103 266 R CA 1.402 57.422 56.100 -0.133 0.000 0.983 266 R CB -0.553 29.541 30.300 -0.344 0.000 0.874 266 R HN 0.655 nan 8.270 nan 0.000 0.451 267 W N 0.186 121.654 121.300 0.279 0.000 2.523 267 W HA 0.093 4.729 4.660 -0.040 0.000 0.278 267 W C 1.942 178.641 176.519 0.300 0.000 1.236 267 W CA -0.311 57.261 57.345 0.379 0.000 1.306 267 W CB -0.243 29.506 29.460 0.482 0.000 1.101 267 W HN -0.021 nan 8.180 nan 0.000 0.577 268 F N 1.935 122.057 119.950 0.286 0.000 2.134 268 F HA -0.205 4.297 4.527 -0.041 0.000 0.299 268 F C 2.057 177.904 175.800 0.080 0.000 1.097 268 F CA 1.999 60.071 58.000 0.120 0.000 1.264 268 F CB -0.332 38.742 39.000 0.124 0.000 1.001 268 F HN -0.135 nan 8.300 nan 0.000 0.479 269 E N -0.297 120.068 120.200 0.275 0.000 2.153 269 E HA -0.204 4.122 4.350 -0.040 0.000 0.194 269 E C 2.228 178.853 176.600 0.041 0.000 0.988 269 E CA 0.674 57.158 56.400 0.140 0.000 0.811 269 E CB -0.099 29.669 29.700 0.113 0.000 0.746 269 E HN 0.258 nan 8.360 nan 0.000 0.466 270 R N 0.545 121.107 120.500 0.104 0.000 2.075 270 R HA -0.063 4.253 4.340 -0.040 0.000 0.232 270 R C 2.399 178.753 176.300 0.090 0.000 1.126 270 R CA 0.798 56.986 56.100 0.146 0.000 0.963 270 R CB -0.736 29.765 30.300 0.335 0.000 0.858 270 R HN 0.264 nan 8.270 nan 0.000 0.435 271 L N 0.958 122.148 121.223 -0.054 0.000 2.083 271 L HA -0.217 4.099 4.340 -0.040 0.000 0.209 271 L C 2.577 179.215 176.870 -0.386 0.000 1.083 271 L CA 1.426 56.013 54.840 -0.421 0.000 0.752 271 L CB -0.431 40.897 42.059 -1.218 0.000 0.899 271 L HN 0.235 nan 8.230 nan 0.000 0.433 272 Q N -0.386 119.223 119.800 -0.319 0.000 2.084 272 Q HA -0.201 4.115 4.340 -0.040 0.000 0.202 272 Q C 2.445 178.479 176.000 0.056 0.000 0.978 272 Q CA 1.608 57.378 55.803 -0.055 0.000 0.844 272 Q CB -0.272 28.471 28.738 0.009 0.000 0.898 272 Q HN 0.580 nan 8.270 nan 0.000 0.426 273 A N 0.872 123.711 122.820 0.032 0.000 1.898 273 A HA -0.146 4.150 4.320 -0.040 0.000 0.216 273 A C 2.037 179.689 177.584 0.113 0.000 1.181 273 A CA 0.997 53.075 52.037 0.068 0.000 0.620 273 A CB -0.538 18.483 19.000 0.034 0.000 0.819 273 A HN 0.276 nan 8.150 nan 0.000 0.442 274 I N -0.585 120.036 120.570 0.084 0.000 2.179 274 I HA -0.260 3.887 4.170 -0.040 0.000 0.242 274 I C 2.589 178.773 176.117 0.113 0.000 1.088 274 I CA 1.817 63.174 61.300 0.094 0.000 1.357 274 I CB -0.321 37.735 38.000 0.093 0.000 1.051 274 I HN 0.556 nan 8.210 nan 0.000 0.409 275 E N 0.450 120.726 120.200 0.127 0.000 2.085 275 E HA -0.339 3.987 4.350 -0.040 0.000 0.194 275 E C 2.148 178.845 176.600 0.162 0.000 0.994 275 E CA 1.711 58.209 56.400 0.162 0.000 0.801 275 E CB -0.120 29.757 29.700 0.295 0.000 0.743 275 E HN 0.562 nan 8.360 nan 0.000 0.453 276 H N -0.139 118.993 119.070 0.104 0.000 2.357 276 H HA -0.107 4.424 4.556 -0.041 0.000 0.301 276 H C 2.053 177.458 175.328 0.128 0.000 1.082 276 H CA 2.016 58.131 56.048 0.112 0.000 1.342 276 H CB 0.107 29.915 29.762 0.077 0.000 1.389 276 H HN 0.123 nan 8.280 nan 0.000 0.511 277 E N 0.312 120.645 120.200 0.221 0.000 2.072 277 E HA -0.089 4.237 4.350 -0.040 0.000 0.191 277 E C 2.246 178.882 176.600 0.060 0.000 0.985 277 E CA 1.064 57.548 56.400 0.140 0.000 0.801 277 E CB -0.300 29.475 29.700 0.125 0.000 0.750 277 E HN 0.573 nan 8.360 nan 0.000 0.452 278 L N 0.260 121.515 121.223 0.054 0.000 2.083 278 L HA -0.204 4.112 4.340 -0.040 0.000 0.209 278 L C 2.731 179.582 176.870 -0.031 0.000 1.083 278 L CA 1.575 56.422 54.840 0.011 0.000 0.752 278 L CB -0.698 41.368 42.059 0.012 0.000 0.899 278 L HN 0.384 nan 8.230 nan 0.000 0.433 279 H N 0.571 119.572 119.070 -0.116 0.000 2.293 279 H HA -0.169 4.365 4.556 -0.036 0.000 0.300 279 H C 1.981 177.253 175.328 -0.092 0.000 1.082 279 H CA 1.691 57.667 56.048 -0.120 0.000 1.308 279 H CB 0.282 29.991 29.762 -0.087 0.000 1.375 279 H HN 0.275 nan 8.280 nan 0.000 0.495 280 E N 0.831 120.987 120.200 -0.073 0.000 2.160 280 E HA -0.115 4.211 4.350 -0.040 0.000 0.195 280 E C 2.467 179.012 176.600 -0.092 0.000 0.991 280 E CA 0.467 56.816 56.400 -0.085 0.000 0.810 280 E CB -0.181 29.502 29.700 -0.028 0.000 0.742 280 E HN 0.539 nan 8.360 nan 0.000 0.466 281 L N -0.258 120.922 121.223 -0.071 0.000 2.599 281 L HA 0.084 4.400 4.340 -0.040 0.000 0.230 281 L C 1.184 178.008 176.870 -0.077 0.000 1.141 281 L CA 0.383 55.192 54.840 -0.051 0.000 0.877 281 L CB -0.266 41.780 42.059 -0.021 0.000 1.009 281 L HN 0.176 nan 8.230 nan 0.000 0.447 282 G N 0.491 109.207 108.800 -0.140 0.000 2.221 282 G HA2 -0.286 3.651 3.960 -0.040 0.000 0.265 282 G HA3 -0.286 3.651 3.960 -0.040 0.000 0.265 282 G C 0.555 175.403 174.900 -0.087 0.000 1.041 282 G CA 0.225 45.243 45.100 -0.137 0.000 0.807 282 G HN 0.382 nan 8.290 nan 0.000 0.502 283 L N -0.999 120.176 121.223 -0.079 0.000 2.640 283 L HA 0.424 4.741 4.340 -0.040 0.000 0.230 283 L C 1.258 178.109 176.870 -0.032 0.000 1.123 283 L CA 0.018 54.834 54.840 -0.039 0.000 0.900 283 L CB 0.029 42.076 42.059 -0.019 0.000 1.146 283 L HN 0.215 nan 8.230 nan 0.000 0.484 284 L N -0.142 121.044 121.223 -0.061 0.000 2.334 284 L HA 0.484 4.800 4.340 -0.040 0.000 0.270 284 L C -0.300 176.588 176.870 0.031 0.000 1.018 284 L CA -0.818 54.002 54.840 -0.034 0.000 0.811 284 L CB 1.726 43.671 42.059 -0.190 0.000 1.271 284 L HN -0.173 nan 8.230 nan 0.000 0.443 285 K N 0.633 121.088 120.400 0.091 0.000 2.244 285 K HA 0.267 4.563 4.320 -0.040 0.000 0.260 285 K C -0.934 175.760 176.600 0.156 0.000 0.951 285 K CA -0.262 56.085 56.287 0.099 0.000 0.826 285 K CB 0.939 33.486 32.500 0.079 0.000 1.108 285 K HN 0.475 nan 8.250 nan 0.000 0.433 286 D N 2.668 123.143 120.400 0.124 0.000 2.735 286 D HA -0.255 4.361 4.640 -0.040 0.000 0.235 286 D C -1.150 175.260 176.300 0.183 0.000 1.175 286 D CA 1.104 55.178 54.000 0.123 0.000 0.683 286 D CB -0.985 39.876 40.800 0.102 0.000 1.008 286 D HN 0.596 nan 8.370 nan 0.000 0.416 287 H N -0.550 118.571 119.070 0.085 0.000 2.771 287 H HA 0.535 5.069 4.556 -0.037 0.000 0.361 287 H C -0.771 174.631 175.328 0.124 0.000 1.108 287 H CA -0.216 55.883 56.048 0.085 0.000 1.201 287 H CB 1.754 31.589 29.762 0.121 0.000 1.681 287 H HN 0.127 nan 8.280 nan 0.000 0.534 288 S N 4.117 119.564 115.700 -0.422 0.000 2.599 288 S HA 0.345 4.791 4.470 -0.040 0.000 0.287 288 S C 1.035 175.272 174.600 -0.605 0.000 1.105 288 S CA -0.941 57.096 58.200 -0.273 0.000 0.899 288 S CB 1.639 64.748 63.200 -0.151 0.000 1.100 288 S HN 0.590 nan 8.310 nan 0.000 0.482 289 L N 0.758 121.660 121.223 -0.535 0.000 2.093 289 L HA -0.015 4.301 4.340 -0.040 0.000 0.208 289 L C 2.532 179.257 176.870 -0.241 0.000 1.085 289 L CA 1.047 55.639 54.840 -0.413 0.000 0.755 289 L CB -0.468 41.397 42.059 -0.324 0.000 0.904 289 L HN 0.724 nan 8.230 nan 0.000 0.435 290 E N 0.420 120.506 120.200 -0.189 0.000 2.118 290 E HA -0.144 4.182 4.350 -0.040 0.000 0.195 290 E C 1.762 178.268 176.600 -0.156 0.000 0.992 290 E CA 1.322 57.644 56.400 -0.130 0.000 0.804 290 E CB -0.198 29.445 29.700 -0.096 0.000 0.741 290 E HN 0.456 nan 8.360 nan 0.000 0.458 291 G N 2.119 110.782 108.800 -0.228 0.000 3.591 291 G HA2 0.047 3.983 3.960 -0.040 0.000 0.282 291 G HA3 0.047 3.983 3.960 -0.040 0.000 0.282 291 G C 0.445 175.126 174.900 -0.365 0.000 1.238 291 G CA -0.530 44.431 45.100 -0.232 0.000 0.993 291 G HN 0.080 nan 8.290 nan 0.000 0.542 292 R N -1.347 118.946 120.500 -0.344 0.000 2.774 292 R HA 0.163 4.480 4.340 -0.040 0.000 0.269 292 R C 0.137 176.321 176.300 -0.192 0.000 1.068 292 R CA -0.149 55.728 56.100 -0.371 0.000 1.180 292 R CB 0.453 30.681 30.300 -0.121 0.000 1.077 292 R HN 0.112 nan 8.270 nan 0.000 0.513 293 Y N -0.204 120.127 120.300 0.051 0.000 2.397 293 Y HA 0.176 4.701 4.550 -0.041 0.000 0.292 293 Y C 0.412 176.180 175.900 -0.219 0.000 1.115 293 Y CA -0.031 57.995 58.100 -0.122 0.000 1.208 293 Y CB 0.043 38.371 38.460 -0.221 0.000 1.046 293 Y HN 0.328 nan 8.280 nan 0.000 0.552 294 F N 1.899 122.066 119.950 0.361 0.000 2.303 294 F HA 0.403 4.906 4.527 -0.040 0.000 0.368 294 F C 0.098 176.091 175.800 0.322 0.000 1.105 294 F CA -1.143 57.011 58.000 0.258 0.000 1.153 294 F CB 0.284 39.162 39.000 -0.204 0.000 1.362 294 F HN -0.113 nan 8.300 nan 0.000 0.511 295 Q N 1.126 121.275 119.800 0.581 0.000 2.215 295 Q HA 0.338 4.654 4.340 -0.040 0.000 0.256 295 Q C -0.454 175.869 176.000 0.538 0.000 0.972 295 Q CA -1.175 54.900 55.803 0.453 0.000 0.889 295 Q CB 1.282 30.184 28.738 0.274 0.000 1.281 295 Q HN 0.412 nan 8.270 nan 0.000 0.456 296 N N 2.160 121.068 118.700 0.346 0.000 2.498 296 N HA 0.157 4.873 4.740 -0.040 0.000 0.277 296 N C -1.470 174.193 175.510 0.256 0.000 1.208 296 N CA 0.116 53.323 53.050 0.261 0.000 1.029 296 N CB -0.268 38.319 38.487 0.167 0.000 1.403 296 N HN 0.402 nan 8.380 nan 0.000 0.500 297 Y N -1.254 119.025 120.300 -0.034 0.000 2.465 297 Y HA 0.508 5.042 4.550 -0.026 0.000 0.323 297 Y C -0.874 174.900 175.900 -0.209 0.000 1.191 297 Y CA -1.494 56.549 58.100 -0.094 0.000 1.082 297 Y CB 0.198 38.621 38.460 -0.061 0.000 1.334 297 Y HN 0.229 nan 8.280 nan 0.000 0.449 298 S N 2.608 118.128 115.700 -0.299 0.000 2.738 298 S HA 0.712 5.158 4.470 -0.040 0.000 0.284 298 S C -1.534 172.844 174.600 -0.371 0.000 1.146 298 S CA -0.651 57.288 58.200 -0.435 0.000 0.997 298 S CB 2.072 65.132 63.200 -0.232 0.000 1.081 298 S HN 1.067 nan 8.310 nan 0.000 0.553 299 Y N -0.197 119.825 120.300 -0.463 0.000 2.317 299 Y HA 0.524 5.051 4.550 -0.040 0.000 0.329 299 Y C 0.680 176.529 175.900 -0.084 0.000 1.101 299 Y CA -0.720 57.218 58.100 -0.270 0.000 1.228 299 Y CB 0.733 38.959 38.460 -0.390 0.000 1.123 299 Y HN 0.790 nan 8.280 nan 0.000 0.457 300 G N 2.974 111.713 108.800 -0.101 0.000 2.443 300 G HA2 0.015 3.951 3.960 -0.040 0.000 0.219 300 G HA3 0.015 3.951 3.960 -0.040 0.000 0.219 300 G C 0.872 175.789 174.900 0.028 0.000 1.131 300 G CA 0.427 45.512 45.100 -0.025 0.000 0.775 300 G HN 0.902 nan 8.290 nan 0.000 0.547 301 G N -0.817 107.902 108.800 -0.135 0.000 2.712 301 G HA2 0.368 4.305 3.960 -0.040 0.000 0.258 301 G HA3 0.368 4.305 3.960 -0.040 0.000 0.258 301 G C -0.682 174.436 174.900 0.364 0.000 1.241 301 G CA -0.190 44.936 45.100 0.043 0.000 0.923 301 G HN 0.237 nan 8.290 nan 0.000 0.548 302 V N 0.502 120.566 119.914 0.249 0.000 2.513 302 V HA 0.416 4.512 4.120 -0.040 0.000 0.299 302 V C 0.087 176.266 176.094 0.141 0.000 1.035 302 V CA -0.461 61.956 62.300 0.196 0.000 0.889 302 V CB 1.528 33.416 31.823 0.108 0.000 0.988 302 V HN 0.504 nan 8.190 nan 0.000 0.440 303 I N 3.917 124.544 120.570 0.095 0.000 2.378 303 I HA 0.361 4.507 4.170 -0.040 0.000 0.291 303 I C -0.286 175.913 176.117 0.137 0.000 0.992 303 I CA -0.699 60.639 61.300 0.062 0.000 1.154 303 I CB 1.846 39.828 38.000 -0.030 0.000 1.315 303 I HN 0.496 nan 8.210 nan 0.000 0.448 304 Q N 5.132 124.936 119.800 0.006 0.000 2.288 304 Q HA 0.355 4.671 4.340 -0.040 0.000 0.258 304 Q C -0.917 175.154 176.000 0.118 0.000 0.957 304 Q CA 0.202 55.995 55.803 -0.017 0.000 0.919 304 Q CB 1.758 30.344 28.738 -0.254 0.000 1.185 304 Q HN 0.518 nan 8.270 nan 0.000 0.408 305 D N 0.203 120.677 120.400 0.122 0.000 2.713 305 D HA 0.096 4.713 4.640 -0.040 0.000 0.306 305 D C -0.284 176.023 176.300 0.010 0.000 1.299 305 D CA -0.448 53.653 54.000 0.167 0.000 0.823 305 D CB 1.042 42.059 40.800 0.361 0.000 1.353 305 D HN 0.177 nan 8.370 nan 0.000 0.447 306 D N -0.658 119.735 120.400 -0.012 0.000 2.311 306 D HA -0.163 4.453 4.640 -0.040 0.000 0.212 306 D C 1.560 177.779 176.300 -0.136 0.000 0.972 306 D CA 0.939 54.799 54.000 -0.234 0.000 0.887 306 D CB -0.105 40.411 40.800 -0.474 0.000 0.915 306 D HN 0.461 nan 8.370 nan 0.000 0.497 307 H N -0.160 118.802 119.070 -0.179 0.000 2.529 307 H HA 0.006 4.538 4.556 -0.039 0.000 0.277 307 H C 2.073 177.388 175.328 -0.022 0.000 0.999 307 H CA 0.058 56.043 56.048 -0.105 0.000 1.256 307 H CB -0.288 29.289 29.762 -0.309 0.000 1.402 307 H HN 0.067 nan 8.280 nan 0.000 0.566 308 I N 2.071 122.167 120.570 -0.788 0.000 2.151 308 I HA -0.157 3.989 4.170 -0.040 0.000 0.243 308 I C -0.477 175.471 176.117 -0.281 0.000 1.080 308 I CA 1.085 62.049 61.300 -0.559 0.000 1.339 308 I CB -2.040 35.710 38.000 -0.417 0.000 1.039 308 I HN 0.254 nan 8.210 nan 0.000 0.409 309 P HA -0.126 nan 4.420 nan 0.000 0.220 309 P C 1.738 178.787 177.300 -0.418 0.000 1.148 309 P CA 1.463 64.350 63.100 -0.354 0.000 0.803 309 P CB -0.080 31.336 31.700 -0.473 0.000 0.782 310 F N -1.488 118.361 119.950 -0.167 0.000 2.220 310 F HA 0.039 4.542 4.527 -0.040 0.000 0.290 310 F C 2.207 177.932 175.800 -0.125 0.000 1.080 310 F CA 0.431 58.363 58.000 -0.114 0.000 1.318 310 F CB -1.304 37.656 39.000 -0.068 0.000 1.063 310 F HN -0.220 nan 8.300 nan 0.000 0.498 311 L N 0.789 122.019 121.223 0.012 0.000 2.042 311 L HA -0.160 4.156 4.340 -0.040 0.000 0.210 311 L C 2.198 179.011 176.870 -0.095 0.000 1.076 311 L CA 1.841 56.621 54.840 -0.099 0.000 0.749 311 L CB -0.457 41.483 42.059 -0.199 0.000 0.893 311 L HN 0.004 nan 8.230 nan 0.000 0.432 312 R N -0.746 119.688 120.500 -0.109 0.000 2.316 312 R HA 0.017 4.333 4.340 -0.040 0.000 0.202 312 R C 1.419 177.671 176.300 -0.079 0.000 1.029 312 R CA 0.481 56.527 56.100 -0.090 0.000 1.018 312 R CB -0.144 30.096 30.300 -0.100 0.000 0.888 312 R HN 0.411 nan 8.270 nan 0.000 0.471 313 R N -0.457 119.995 120.500 -0.080 0.000 2.432 313 R HA 0.128 4.445 4.340 -0.040 0.000 0.260 313 R C 0.562 176.856 176.300 -0.010 0.000 0.935 313 R CA 0.445 56.508 56.100 -0.062 0.000 1.080 313 R CB 1.163 31.398 30.300 -0.109 0.000 1.155 313 R HN 0.309 nan 8.270 nan 0.000 0.531 314 G N 0.818 109.613 108.800 -0.009 0.000 2.141 314 G HA2 -0.233 3.703 3.960 -0.040 0.000 0.231 314 G HA3 -0.233 3.703 3.960 -0.040 0.000 0.231 314 G C 0.096 175.015 174.900 0.033 0.000 0.984 314 G CA -0.183 44.924 45.100 0.012 0.000 0.660 314 G HN 0.117 nan 8.290 nan 0.000 0.525 315 V N 1.792 121.734 119.914 0.046 0.000 2.530 315 V HA 0.421 4.517 4.120 -0.040 0.000 0.282 315 V C -1.472 174.630 176.094 0.013 0.000 1.048 315 V CA -1.320 61.021 62.300 0.068 0.000 0.997 315 V CB 1.400 33.309 31.823 0.142 0.000 0.987 315 V HN 0.131 nan 8.190 nan 0.000 0.477 316 P HA 0.260 nan 4.420 nan 0.000 0.271 316 P C -0.908 176.394 177.300 0.004 0.000 1.216 316 P CA 0.017 63.134 63.100 0.027 0.000 0.771 316 P CB 0.743 32.509 31.700 0.110 0.000 0.864 317 V N 4.592 124.484 119.914 -0.037 0.000 2.604 317 V HA 0.359 4.455 4.120 -0.040 0.000 0.305 317 V C -0.411 175.814 176.094 0.218 0.000 1.043 317 V CA -0.657 61.646 62.300 0.006 0.000 0.888 317 V CB 2.024 33.772 31.823 -0.125 0.000 0.995 317 V HN 0.313 nan 8.190 nan 0.000 0.429 318 L N 4.374 125.715 121.223 0.196 0.000 2.324 318 L HA 0.473 4.789 4.340 -0.040 0.000 0.274 318 L C -0.263 176.767 176.870 0.266 0.000 1.012 318 L CA 0.001 55.007 54.840 0.277 0.000 0.859 318 L CB 0.659 42.796 42.059 0.130 0.000 1.224 318 L HN 0.751 nan 8.230 nan 0.000 0.429 319 H N 6.017 125.236 119.070 0.249 0.000 2.820 319 H HA 0.312 4.845 4.556 -0.038 0.000 0.278 319 H C -0.482 174.994 175.328 0.246 0.000 1.142 319 H CA -0.666 55.439 56.048 0.096 0.000 1.346 319 H CB 0.690 30.312 29.762 -0.233 0.000 1.438 319 H HN 0.572 nan 8.280 nan 0.000 0.473 320 L N 8.179 129.562 121.223 0.267 0.000 2.423 320 L HA 0.229 4.545 4.340 -0.040 0.000 0.249 320 L C -0.210 176.858 176.870 0.330 0.000 1.276 320 L CA 0.146 55.086 54.840 0.166 0.000 1.199 320 L CB -0.399 41.598 42.059 -0.105 0.000 1.407 320 L HN 0.572 nan 8.230 nan 0.000 0.410 321 I N 2.957 123.714 120.570 0.311 0.000 2.545 321 I HA 0.542 4.688 4.170 -0.040 0.000 0.292 321 I C -2.314 173.921 176.117 0.196 0.000 1.040 321 I CA -2.238 59.138 61.300 0.126 0.000 1.068 321 I CB 3.197 40.955 38.000 -0.403 0.000 1.251 321 I HN 0.093 nan 8.210 nan 0.000 0.424 322 P HA 0.174 nan 4.420 nan 0.000 0.276 322 P C -1.324 175.978 177.300 0.003 0.000 1.244 322 P CA -0.420 62.489 63.100 -0.318 0.000 0.801 322 P CB 1.418 32.817 31.700 -0.503 0.000 1.006 323 S N 1.659 117.347 115.700 -0.019 0.000 2.733 323 S HA 0.513 4.960 4.470 -0.040 0.000 0.294 323 S C -2.655 171.968 174.600 0.038 0.000 1.149 323 S CA -1.683 56.538 58.200 0.034 0.000 1.034 323 S CB 0.671 63.900 63.200 0.049 0.000 1.015 323 S HN 0.257 nan 8.310 nan 0.000 0.486 324 P HA 0.297 nan 4.420 nan 0.000 0.273 324 P C -0.381 176.933 177.300 0.023 0.000 1.250 324 P CA -0.466 62.576 63.100 -0.097 0.000 0.793 324 P CB 0.291 31.925 31.700 -0.109 0.000 1.011 325 F N -0.433 119.391 119.950 -0.210 0.000 2.485 325 F HA 0.258 4.763 4.527 -0.037 0.000 0.327 325 F C -1.347 174.396 175.800 -0.096 0.000 1.203 325 F CA -2.312 55.556 58.000 -0.221 0.000 1.295 325 F CB -2.026 36.673 39.000 -0.502 0.000 1.191 325 F HN 0.170 nan 8.300 nan 0.000 0.588 326 P HA 0.006 nan 4.420 nan 0.000 0.266 326 P C 0.516 177.932 177.300 0.193 0.000 1.193 326 P CA 0.287 63.477 63.100 0.150 0.000 0.770 326 P CB 0.450 32.250 31.700 0.166 0.000 0.836 327 E N 1.105 121.385 120.200 0.134 0.000 2.153 327 E HA -0.141 4.185 4.350 -0.040 0.000 0.194 327 E C 1.386 178.097 176.600 0.186 0.000 0.988 327 E CA 1.286 57.766 56.400 0.134 0.000 0.811 327 E CB -0.200 29.552 29.700 0.086 0.000 0.746 327 E HN 0.372 nan 8.360 nan 0.000 0.466 328 V N -1.730 118.299 119.914 0.191 0.000 3.573 328 V HA 0.002 4.099 4.120 -0.040 0.000 0.270 328 V C 0.527 176.800 176.094 0.298 0.000 1.221 328 V CA -0.412 62.007 62.300 0.198 0.000 1.163 328 V CB -1.400 30.511 31.823 0.147 0.000 0.847 328 V HN 0.237 nan 8.190 nan 0.000 0.468 329 W N 2.783 124.170 121.300 0.146 0.000 2.435 329 W HA 0.074 4.714 4.660 -0.033 0.000 0.337 329 W C 1.064 177.739 176.519 0.260 0.000 1.300 329 W CA 1.180 58.629 57.345 0.173 0.000 1.298 329 W CB -0.833 28.698 29.460 0.118 0.000 1.217 329 W HN 0.603 nan 8.180 nan 0.000 0.565 330 H N 2.512 121.405 119.070 -0.295 0.000 2.741 330 H HA -0.218 4.315 4.556 -0.038 0.000 0.305 330 H C -0.062 175.068 175.328 -0.330 0.000 1.169 330 H CA 0.774 56.523 56.048 -0.498 0.000 1.144 330 H CB -1.294 27.861 29.762 -1.011 0.000 1.397 330 H HN 0.353 nan 8.280 nan 0.000 0.409 331 T N 0.157 114.755 114.554 0.074 0.000 2.907 331 T HA 0.209 4.536 4.350 -0.040 0.000 0.292 331 T C 1.309 176.079 174.700 0.117 0.000 1.043 331 T CA -0.898 61.185 62.100 -0.029 0.000 1.003 331 T CB 1.448 70.353 68.868 0.061 0.000 1.084 331 T HN 0.108 nan 8.240 nan 0.000 0.483 332 M N 1.165 120.757 119.600 -0.014 0.000 2.539 332 M HA -0.015 4.441 4.480 -0.040 0.000 0.261 332 M C 0.790 177.121 176.300 0.051 0.000 1.069 332 M CA 1.102 56.442 55.300 0.066 0.000 1.081 332 M CB -0.686 31.943 32.600 0.048 0.000 1.412 332 M HN 0.495 nan 8.290 nan 0.000 0.482 333 D N 0.197 120.630 120.400 0.055 0.000 2.349 333 D HA -0.048 4.568 4.640 -0.040 0.000 0.224 333 D C 0.293 176.622 176.300 0.048 0.000 1.029 333 D CA 0.441 54.472 54.000 0.052 0.000 0.879 333 D CB -0.128 40.708 40.800 0.060 0.000 0.906 333 D HN 0.251 nan 8.370 nan 0.000 0.528 334 D N 1.597 122.026 120.400 0.048 0.000 2.551 334 D HA 0.013 4.629 4.640 -0.040 0.000 0.223 334 D C -0.179 176.059 176.300 -0.103 0.000 1.144 334 D CA -0.235 53.773 54.000 0.014 0.000 1.025 334 D CB -0.544 40.293 40.800 0.062 0.000 1.085 334 D HN 0.095 nan 8.370 nan 0.000 0.506 335 N N -0.355 118.319 118.700 -0.044 0.000 2.966 335 N HA 0.157 4.874 4.740 -0.040 0.000 0.314 335 N C 0.853 176.360 175.510 -0.005 0.000 1.397 335 N CA -0.770 52.247 53.050 -0.056 0.000 0.776 335 N CB 0.562 39.030 38.487 -0.030 0.000 1.576 335 N HN -0.002 nan 8.380 nan 0.000 0.592 336 E N -0.339 119.867 120.200 0.010 0.000 2.077 336 E HA -0.283 4.043 4.350 -0.040 0.000 0.193 336 E C 1.171 177.872 176.600 0.168 0.000 0.989 336 E CA 1.287 57.742 56.400 0.093 0.000 0.800 336 E CB -0.015 29.754 29.700 0.114 0.000 0.746 336 E HN 0.745 nan 8.360 nan 0.000 0.452 337 E N 0.282 120.547 120.200 0.109 0.000 2.160 337 E HA -0.219 4.107 4.350 -0.040 0.000 0.195 337 E C 1.108 177.768 176.600 0.099 0.000 0.991 337 E CA 1.543 58.002 56.400 0.099 0.000 0.810 337 E CB -0.093 29.645 29.700 0.063 0.000 0.742 337 E HN 0.312 nan 8.360 nan 0.000 0.466 338 N N -0.203 118.552 118.700 0.091 0.000 2.398 338 N HA 0.126 4.842 4.740 -0.040 0.000 0.188 338 N C -0.372 175.204 175.510 0.109 0.000 1.122 338 N CA -0.353 52.749 53.050 0.087 0.000 0.866 338 N CB 0.314 38.844 38.487 0.071 0.000 0.970 338 N HN 0.082 nan 8.380 nan 0.000 0.462 339 L N 0.402 121.721 121.223 0.160 0.000 2.417 339 L HA 0.140 4.456 4.340 -0.040 0.000 0.268 339 L C 0.207 177.211 176.870 0.224 0.000 1.158 339 L CA -0.160 54.807 54.840 0.212 0.000 0.819 339 L CB 0.517 42.771 42.059 0.325 0.000 1.112 339 L HN 0.091 nan 8.230 nan 0.000 0.458 340 D N 1.960 122.477 120.400 0.196 0.000 2.454 340 D HA 0.045 4.661 4.640 -0.040 0.000 0.225 340 D C 0.719 177.130 176.300 0.186 0.000 1.081 340 D CA -0.189 53.898 54.000 0.146 0.000 0.864 340 D CB 1.214 42.077 40.800 0.105 0.000 1.040 340 D HN 0.615 nan 8.370 nan 0.000 0.517 341 E N 2.068 122.346 120.200 0.130 0.000 2.058 341 E HA -0.239 4.087 4.350 -0.040 0.000 0.194 341 E C 1.495 178.168 176.600 0.121 0.000 0.997 341 E CA 1.681 58.138 56.400 0.094 0.000 0.801 341 E CB 0.273 29.828 29.700 -0.243 0.000 0.746 341 E HN 0.481 nan 8.360 nan 0.000 0.450 342 S N -0.636 115.115 115.700 0.085 0.000 2.402 342 S HA -0.113 4.333 4.470 -0.040 0.000 0.229 342 S C 2.052 176.751 174.600 0.164 0.000 1.021 342 S CA 1.487 59.755 58.200 0.112 0.000 0.974 342 S CB -0.508 62.753 63.200 0.103 0.000 0.800 342 S HN 0.210 nan 8.310 nan 0.000 0.484 343 T N 2.732 117.383 114.554 0.162 0.000 2.777 343 T HA 0.145 4.471 4.350 -0.040 0.000 0.266 343 T C 1.697 176.443 174.700 0.076 0.000 1.040 343 T CA 1.460 63.642 62.100 0.136 0.000 1.141 343 T CB -0.452 68.444 68.868 0.046 0.000 0.868 343 T HN 0.421 nan 8.240 nan 0.000 0.444 344 I N 1.163 121.805 120.570 0.119 0.000 2.252 344 I HA -0.150 3.996 4.170 -0.040 0.000 0.245 344 I C 2.493 178.693 176.117 0.138 0.000 1.102 344 I CA 1.217 62.593 61.300 0.127 0.000 1.385 344 I CB -0.341 37.776 38.000 0.196 0.000 1.064 344 I HN 0.159 nan 8.210 nan 0.000 0.414 345 D N 1.181 121.676 120.400 0.159 0.000 2.104 345 D HA -0.202 4.414 4.640 -0.040 0.000 0.194 345 D C 1.913 178.293 176.300 0.132 0.000 0.994 345 D CA 1.529 55.612 54.000 0.139 0.000 0.830 345 D CB -0.127 40.746 40.800 0.122 0.000 0.959 345 D HN 0.159 nan 8.370 nan 0.000 0.452 346 N N -0.101 118.695 118.700 0.161 0.000 2.069 346 N HA -0.119 4.597 4.740 -0.040 0.000 0.191 346 N C 2.029 177.661 175.510 0.203 0.000 1.031 346 N CA 0.630 53.797 53.050 0.196 0.000 0.852 346 N CB -0.454 38.240 38.487 0.344 0.000 1.018 346 N HN 0.312 nan 8.380 nan 0.000 0.423 347 L N 0.795 122.118 121.223 0.167 0.000 2.141 347 L HA -0.092 4.224 4.340 -0.040 0.000 0.209 347 L C 1.801 178.739 176.870 0.113 0.000 1.094 347 L CA 0.686 55.611 54.840 0.141 0.000 0.763 347 L CB -0.343 41.748 42.059 0.053 0.000 0.908 347 L HN 0.123 nan 8.230 nan 0.000 0.437 348 N N 0.485 119.247 118.700 0.103 0.000 2.120 348 N HA -0.167 4.550 4.740 -0.040 0.000 0.188 348 N C 1.757 177.324 175.510 0.094 0.000 1.024 348 N CA 1.261 54.365 53.050 0.090 0.000 0.852 348 N CB -0.085 38.458 38.487 0.093 0.000 1.003 348 N HN 0.332 nan 8.380 nan 0.000 0.424 349 K N 0.523 120.983 120.400 0.101 0.000 2.026 349 K HA -0.011 4.285 4.320 -0.040 0.000 0.208 349 K C 2.118 178.780 176.600 0.103 0.000 1.048 349 K CA 0.859 57.202 56.287 0.093 0.000 0.929 349 K CB -0.146 32.404 32.500 0.082 0.000 0.713 349 K HN 0.154 nan 8.250 nan 0.000 0.439 350 I N 0.858 121.502 120.570 0.123 0.000 2.226 350 I HA -0.270 3.876 4.170 -0.040 0.000 0.245 350 I C 2.330 178.517 176.117 0.117 0.000 1.100 350 I CA 0.736 62.112 61.300 0.127 0.000 1.374 350 I CB -0.163 37.948 38.000 0.185 0.000 1.057 350 I HN 0.107 nan 8.210 nan 0.000 0.413 351 L N 0.450 121.729 121.223 0.092 0.000 2.056 351 L HA -0.215 4.101 4.340 -0.040 0.000 0.207 351 L C 2.478 179.436 176.870 0.146 0.000 1.078 351 L CA 1.821 56.707 54.840 0.076 0.000 0.749 351 L CB -0.586 41.487 42.059 0.024 0.000 0.901 351 L HN 0.208 nan 8.230 nan 0.000 0.433 352 Q N -1.297 118.574 119.800 0.119 0.000 2.084 352 Q HA -0.172 4.144 4.340 -0.040 0.000 0.202 352 Q C 2.196 178.274 176.000 0.129 0.000 0.978 352 Q CA 1.834 57.708 55.803 0.118 0.000 0.844 352 Q CB -0.235 28.560 28.738 0.095 0.000 0.898 352 Q HN 0.444 nan 8.270 nan 0.000 0.426 353 V N 0.494 120.485 119.914 0.128 0.000 2.343 353 V HA -0.254 3.842 4.120 -0.040 0.000 0.247 353 V C 1.874 178.052 176.094 0.141 0.000 1.051 353 V CA 1.813 64.181 62.300 0.114 0.000 1.036 353 V CB -0.579 31.305 31.823 0.101 0.000 0.654 353 V HN 0.346 nan 8.190 nan 0.000 0.451 354 F N 0.484 120.462 119.950 0.047 0.000 2.126 354 F HA -0.212 4.292 4.527 -0.039 0.000 0.299 354 F C 2.203 178.061 175.800 0.095 0.000 1.096 354 F CA 1.970 60.010 58.000 0.067 0.000 1.255 354 F CB -0.183 38.822 39.000 0.008 0.000 0.997 354 F HN -0.039 nan 8.300 nan 0.000 0.479 355 V N 0.687 120.766 119.914 0.275 0.000 2.358 355 V HA -0.291 3.805 4.120 -0.040 0.000 0.246 355 V C 2.402 178.561 176.094 0.108 0.000 1.047 355 V CA 1.903 64.315 62.300 0.186 0.000 1.035 355 V CB -0.642 31.285 31.823 0.173 0.000 0.658 355 V HN 0.370 nan 8.190 nan 0.000 0.452 356 L N -0.345 120.933 121.223 0.093 0.000 2.046 356 L HA -0.192 4.124 4.340 -0.040 0.000 0.208 356 L C 2.578 179.484 176.870 0.060 0.000 1.077 356 L CA 1.713 56.597 54.840 0.074 0.000 0.747 356 L CB -0.670 41.425 42.059 0.060 0.000 0.896 356 L HN 0.390 nan 8.230 nan 0.000 0.432 357 E N -0.832 119.377 120.200 0.015 0.000 2.110 357 E HA -0.257 4.069 4.350 -0.040 0.000 0.193 357 E C 2.041 178.658 176.600 0.028 0.000 0.988 357 E CA 1.318 57.705 56.400 -0.021 0.000 0.804 357 E CB -0.160 29.506 29.700 -0.057 0.000 0.745 357 E HN 0.448 nan 8.360 nan 0.000 0.458 358 Y N 1.060 121.276 120.300 -0.140 0.000 2.200 358 Y HA -0.135 4.391 4.550 -0.040 0.000 0.290 358 Y C 1.895 177.903 175.900 0.179 0.000 1.137 358 Y CA 1.278 59.324 58.100 -0.089 0.000 1.163 358 Y CB 0.117 38.329 38.460 -0.414 0.000 0.988 358 Y HN -0.061 nan 8.280 nan 0.000 0.518 359 L N -0.840 120.547 121.223 0.272 0.000 2.599 359 L HA -0.042 4.274 4.340 -0.040 0.000 0.230 359 L C -0.066 176.938 176.870 0.224 0.000 1.141 359 L CA 0.450 55.404 54.840 0.190 0.000 0.877 359 L CB -0.565 41.564 42.059 0.117 0.000 1.009 359 L HN 0.324 nan 8.230 nan 0.000 0.447 360 H N -0.926 118.159 119.070 0.023 0.000 2.826 360 H HA -0.115 4.417 4.556 -0.040 0.000 0.306 360 H C -0.289 175.040 175.328 0.002 0.000 1.235 360 H CA 0.325 56.373 56.048 -0.000 0.000 1.150 360 H CB -2.018 27.746 29.762 0.003 0.000 1.409 360 H HN 0.211 nan 8.280 nan 0.000 0.420 361 L N 0.000 121.282 121.223 0.099 0.000 2.949 361 L HA 0.000 4.316 4.340 -0.040 0.000 0.249 361 L CA 0.000 54.873 54.840 0.056 0.000 0.813 361 L CB 0.000 42.089 42.059 0.050 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502