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 2afw_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 0.000 177.596 177.584 0.020 0.000 1.274 33 A CA 0.000 52.047 52.037 0.018 0.000 0.836 33 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 34 S N 1.104 116.840 115.700 0.060 0.000 2.561 34 S HA 0.322 4.766 4.470 -0.043 0.000 0.294 34 S C 1.261 175.868 174.600 0.011 0.000 1.294 34 S CA 0.691 58.950 58.200 0.099 0.000 1.055 34 S CB 0.519 63.882 63.200 0.271 0.000 0.819 34 S HN 1.942 nan 8.310 nan 0.000 0.503 35 A N 6.564 129.407 122.820 0.038 0.000 2.462 35 A HA 0.217 4.511 4.320 -0.043 0.000 0.261 35 A C 1.475 179.070 177.584 0.018 0.000 1.323 35 A CA -0.265 51.762 52.037 -0.017 0.000 0.913 35 A CB -0.549 18.470 19.000 0.031 0.000 1.028 35 A HN 1.030 nan 8.150 nan 0.000 0.511 36 W N 0.176 121.499 121.300 0.038 0.000 2.350 36 W HA -0.072 4.561 4.660 -0.044 0.000 0.289 36 W C -1.910 174.647 176.519 0.063 0.000 1.215 36 W CA 1.254 58.628 57.345 0.049 0.000 1.236 36 W CB -1.980 27.501 29.460 0.035 0.000 1.130 36 W HN 0.269 nan 8.180 nan 0.000 0.541 37 P HA -0.103 nan 4.420 nan 0.000 0.228 37 P C 0.987 178.200 177.300 -0.144 0.000 1.151 37 P CA 1.860 64.618 63.100 -0.570 0.000 0.770 37 P CB -0.270 30.922 31.700 -0.846 0.000 0.786 38 E N -0.631 119.543 120.200 -0.043 0.000 2.478 38 E HA -0.052 4.272 4.350 -0.043 0.000 0.194 38 E C 1.480 178.179 176.600 0.165 0.000 1.045 38 E CA 0.124 56.557 56.400 0.054 0.000 0.868 38 E CB -0.098 29.673 29.700 0.119 0.000 0.885 38 E HN 0.411 nan 8.360 nan 0.000 0.505 39 E N 1.523 121.858 120.200 0.225 0.000 2.118 39 E HA -0.243 4.081 4.350 -0.043 0.000 0.195 39 E C 1.924 178.674 176.600 0.249 0.000 0.992 39 E CA 1.372 57.945 56.400 0.287 0.000 0.804 39 E CB -0.096 29.764 29.700 0.267 0.000 0.741 39 E HN 0.252 nan 8.360 nan 0.000 0.458 40 K N 0.665 121.181 120.400 0.193 0.000 2.211 40 K HA -0.163 4.131 4.320 -0.043 0.000 0.204 40 K C 1.323 178.042 176.600 0.198 0.000 1.047 40 K CA 1.820 58.235 56.287 0.213 0.000 0.935 40 K CB -0.344 32.270 32.500 0.191 0.000 0.728 40 K HN 0.124 nan 8.250 nan 0.000 0.452 41 N N -0.436 118.263 118.700 -0.001 0.000 2.396 41 N HA -0.098 4.616 4.740 -0.043 0.000 0.180 41 N C 0.581 175.854 175.510 -0.395 0.000 1.028 41 N CA 0.810 53.717 53.050 -0.239 0.000 0.893 41 N CB -0.012 38.166 38.487 -0.516 0.000 0.967 41 N HN 0.244 nan 8.380 nan 0.000 0.440 42 Y N -0.589 119.811 120.300 0.168 0.000 2.444 42 Y HA 0.152 4.676 4.550 -0.043 0.000 0.249 42 Y C 0.599 176.585 175.900 0.144 0.000 1.134 42 Y CA -0.512 57.660 58.100 0.120 0.000 1.261 42 Y CB -0.340 38.172 38.460 0.086 0.000 1.143 42 Y HN 0.127 nan 8.280 nan 0.000 0.523 43 H N 2.577 121.771 119.070 0.207 0.000 3.034 43 H HA 0.056 4.586 4.556 -0.044 0.000 0.324 43 H C -0.407 175.040 175.328 0.198 0.000 1.015 43 H CA 0.607 56.756 56.048 0.168 0.000 1.429 43 H CB 0.689 30.518 29.762 0.112 0.000 1.429 43 H HN 0.161 nan 8.280 nan 0.000 0.585 44 Q N 5.717 125.298 119.800 -0.365 0.000 2.348 44 Q HA 0.379 4.692 4.340 -0.043 0.000 0.271 44 Q C -2.342 173.518 176.000 -0.233 0.000 1.067 44 Q CA -2.019 53.659 55.803 -0.207 0.000 0.839 44 Q CB 2.166 30.829 28.738 -0.124 0.000 1.354 44 Q HN 0.617 nan 8.270 nan 0.000 0.447 45 P HA 0.313 nan 4.420 nan 0.000 0.278 45 P C -1.272 175.857 177.300 -0.284 0.000 1.258 45 P CA -0.493 62.567 63.100 -0.066 0.000 0.811 45 P CB 0.875 32.614 31.700 0.064 0.000 1.063 46 A N 3.230 125.755 122.820 -0.491 0.000 2.322 46 A HA 0.445 4.739 4.320 -0.043 0.000 0.327 46 A C 0.427 177.871 177.584 -0.233 0.000 1.394 46 A CA -0.771 50.958 52.037 -0.513 0.000 0.921 46 A CB -0.757 17.762 19.000 -0.803 0.000 1.153 46 A HN 0.444 nan 8.150 nan 0.000 0.523 47 I N 2.951 123.429 120.570 -0.153 0.000 2.588 47 I HA 0.035 4.179 4.170 -0.043 0.000 0.283 47 I C 0.124 176.205 176.117 -0.059 0.000 1.119 47 I CA 0.144 61.395 61.300 -0.081 0.000 1.419 47 I CB 0.725 38.691 38.000 -0.058 0.000 1.394 47 I HN 0.470 nan 8.210 nan 0.000 0.562 48 L N 6.282 127.486 121.223 -0.031 0.000 2.380 48 L HA 0.175 4.489 4.340 -0.043 0.000 0.273 48 L C 0.320 177.186 176.870 -0.007 0.000 1.138 48 L CA -0.632 54.198 54.840 -0.016 0.000 0.832 48 L CB 0.362 42.422 42.059 0.002 0.000 1.124 48 L HN 0.700 nan 8.230 nan 0.000 0.454 49 N N 0.781 119.476 118.700 -0.008 0.000 2.364 49 N HA 0.090 4.804 4.740 -0.043 0.000 0.264 49 N C 0.652 176.166 175.510 0.006 0.000 1.263 49 N CA -0.563 52.486 53.050 -0.002 0.000 0.959 49 N CB 0.383 38.867 38.487 -0.005 0.000 1.204 49 N HN 0.443 nan 8.380 nan 0.000 0.550 50 S N -0.700 115.006 115.700 0.008 0.000 2.370 50 S HA -0.220 4.224 4.470 -0.043 0.000 0.226 50 S C 1.778 176.383 174.600 0.009 0.000 1.033 50 S CA 1.450 59.656 58.200 0.011 0.000 1.011 50 S CB -0.668 62.538 63.200 0.010 0.000 0.852 50 S HN 0.734 nan 8.310 nan 0.000 0.457 51 S N 1.501 117.205 115.700 0.006 0.000 2.382 51 S HA -0.049 4.395 4.470 -0.043 0.000 0.228 51 S C 2.014 176.619 174.600 0.009 0.000 1.027 51 S CA 1.151 59.355 58.200 0.006 0.000 0.991 51 S CB -0.438 62.764 63.200 0.004 0.000 0.823 51 S HN 0.532 nan 8.310 nan 0.000 0.469 52 A N 1.269 124.094 122.820 0.008 0.000 1.930 52 A HA 0.147 4.441 4.320 -0.043 0.000 0.217 52 A C 2.211 179.805 177.584 0.017 0.000 1.175 52 A CA 1.191 53.235 52.037 0.011 0.000 0.627 52 A CB -0.689 18.315 19.000 0.007 0.000 0.815 52 A HN 0.575 nan 8.150 nan 0.000 0.443 53 L N -1.020 120.213 121.223 0.018 0.000 2.056 53 L HA -0.173 4.141 4.340 -0.043 0.000 0.207 53 L C 2.848 179.731 176.870 0.021 0.000 1.078 53 L CA 1.303 56.157 54.840 0.023 0.000 0.749 53 L CB -0.472 41.601 42.059 0.024 0.000 0.901 53 L HN 0.349 nan 8.230 nan 0.000 0.433 54 R N -0.349 120.160 120.500 0.015 0.000 2.096 54 R HA -0.223 4.091 4.340 -0.043 0.000 0.235 54 R C 2.277 178.588 176.300 0.017 0.000 1.127 54 R CA 1.517 57.625 56.100 0.013 0.000 0.968 54 R CB -0.354 29.951 30.300 0.009 0.000 0.861 54 R HN 0.456 nan 8.270 nan 0.000 0.440 55 Q N 0.661 120.472 119.800 0.018 0.000 2.084 55 Q HA -0.175 4.139 4.340 -0.043 0.000 0.202 55 Q C 1.944 177.960 176.000 0.028 0.000 0.978 55 Q CA 1.318 57.134 55.803 0.021 0.000 0.844 55 Q CB 0.142 28.892 28.738 0.019 0.000 0.898 55 Q HN 0.208 nan 8.270 nan 0.000 0.426 56 I N 0.923 121.512 120.570 0.032 0.000 2.252 56 I HA -0.193 3.951 4.170 -0.043 0.000 0.245 56 I C 2.465 178.608 176.117 0.042 0.000 1.102 56 I CA 1.320 62.644 61.300 0.040 0.000 1.385 56 I CB -1.854 36.174 38.000 0.046 0.000 1.064 56 I HN 0.253 nan 8.210 nan 0.000 0.414 57 A N 0.525 123.368 122.820 0.037 0.000 1.908 57 A HA -0.179 4.115 4.320 -0.043 0.000 0.218 57 A C 2.118 179.723 177.584 0.035 0.000 1.181 57 A CA 1.442 53.501 52.037 0.036 0.000 0.627 57 A CB -0.445 18.571 19.000 0.026 0.000 0.818 57 A HN 0.375 nan 8.150 nan 0.000 0.445 58 E N -0.581 119.637 120.200 0.029 0.000 2.347 58 E HA -0.054 4.270 4.350 -0.043 0.000 0.196 58 E C 1.837 178.456 176.600 0.032 0.000 1.008 58 E CA 0.853 57.269 56.400 0.028 0.000 0.852 58 E CB -0.398 29.315 29.700 0.021 0.000 0.783 58 E HN 0.591 nan 8.360 nan 0.000 0.505 59 G N 0.461 109.283 108.800 0.037 0.000 2.985 59 G HA2 -0.058 3.876 3.960 -0.043 0.000 0.209 59 G HA3 -0.058 3.876 3.960 -0.043 0.000 0.209 59 G C 0.662 175.591 174.900 0.047 0.000 1.165 59 G CA 0.205 45.329 45.100 0.040 0.000 0.776 59 G HN 0.113 nan 8.290 nan 0.000 0.541 60 T N -0.526 114.059 114.554 0.051 0.000 2.888 60 T HA 0.556 4.880 4.350 -0.043 0.000 0.284 60 T C -0.692 174.045 174.700 0.061 0.000 1.017 60 T CA -0.438 61.698 62.100 0.060 0.000 1.022 60 T CB 1.620 70.528 68.868 0.067 0.000 1.013 60 T HN -0.013 nan 8.240 nan 0.000 0.465 61 S N 4.263 120.004 115.700 0.068 0.000 2.733 61 S HA 0.342 4.786 4.470 -0.043 0.000 0.307 61 S C 0.900 175.560 174.600 0.099 0.000 1.127 61 S CA -0.807 57.436 58.200 0.071 0.000 1.097 61 S CB 0.624 63.862 63.200 0.062 0.000 1.003 61 S HN 0.701 nan 8.310 nan 0.000 0.477 62 I N 5.710 126.345 120.570 0.109 0.000 2.394 62 I HA -0.069 4.075 4.170 -0.043 0.000 0.251 62 I C 2.289 178.532 176.117 0.211 0.000 1.136 62 I CA 2.211 63.614 61.300 0.172 0.000 1.425 62 I CB -0.331 37.765 38.000 0.160 0.000 1.079 62 I HN 0.807 nan 8.210 nan 0.000 0.425 63 S N -0.447 115.324 115.700 0.120 0.000 2.387 63 S HA -0.112 4.332 4.470 -0.043 0.000 0.226 63 S C 1.893 176.588 174.600 0.158 0.000 1.026 63 S CA 0.810 59.077 58.200 0.113 0.000 0.972 63 S CB -0.578 62.641 63.200 0.031 0.000 0.814 63 S HN 0.470 nan 8.310 nan 0.000 0.477 64 E N 1.222 121.493 120.200 0.120 0.000 2.072 64 E HA -0.074 4.250 4.350 -0.043 0.000 0.191 64 E C 1.990 178.665 176.600 0.125 0.000 0.985 64 E CA 1.064 57.526 56.400 0.105 0.000 0.801 64 E CB -0.431 29.314 29.700 0.074 0.000 0.750 64 E HN 0.637 nan 8.360 nan 0.000 0.452 65 M N -0.286 119.399 119.600 0.142 0.000 2.117 65 M HA -0.167 4.287 4.480 -0.043 0.000 0.262 65 M C 2.157 178.539 176.300 0.136 0.000 1.065 65 M CA 1.474 56.846 55.300 0.121 0.000 1.114 65 M CB -0.244 32.428 32.600 0.119 0.000 1.361 65 M HN 0.196 nan 8.290 nan 0.000 0.408 66 W N 1.165 122.478 121.300 0.022 0.000 2.333 66 W HA -0.285 4.348 4.660 -0.045 0.000 0.316 66 W C 2.343 178.867 176.519 0.008 0.000 1.215 66 W CA 2.287 59.641 57.345 0.015 0.000 1.278 66 W CB -0.723 28.745 29.460 0.012 0.000 1.154 66 W HN 0.481 nan 8.180 nan 0.000 0.486 67 Q N -0.316 119.643 119.800 0.264 0.000 2.096 67 Q HA -0.146 4.168 4.340 -0.043 0.000 0.197 67 Q C 1.616 177.663 176.000 0.077 0.000 0.964 67 Q CA 1.361 57.256 55.803 0.154 0.000 0.838 67 Q CB -0.210 28.606 28.738 0.130 0.000 0.906 67 Q HN 0.134 nan 8.270 nan 0.000 0.444 68 N N 0.079 118.828 118.700 0.082 0.000 2.409 68 N HA -0.023 4.691 4.740 -0.043 0.000 0.174 68 N C 0.487 176.073 175.510 0.127 0.000 1.037 68 N CA 0.801 53.898 53.050 0.080 0.000 0.898 68 N CB 0.372 38.899 38.487 0.067 0.000 1.010 68 N HN 0.263 nan 8.380 nan 0.000 0.445 69 D N -0.217 120.238 120.400 0.092 0.000 2.514 69 D HA 0.065 4.679 4.640 -0.043 0.000 0.249 69 D C 1.788 178.137 176.300 0.082 0.000 1.036 69 D CA -0.041 54.047 54.000 0.146 0.000 0.911 69 D CB 0.518 41.346 40.800 0.048 0.000 1.145 69 D HN 0.031 nan 8.370 nan 0.000 0.495 70 L N 1.153 122.323 121.223 -0.088 0.000 2.084 70 L HA 0.048 4.362 4.340 -0.043 0.000 0.202 70 L C 2.138 178.852 176.870 -0.259 0.000 1.074 70 L CA 1.600 56.298 54.840 -0.237 0.000 0.757 70 L CB -0.432 41.324 42.059 -0.505 0.000 0.918 70 L HN -0.155 nan 8.230 nan 0.000 0.444 71 Q N -0.138 119.526 119.800 -0.226 0.000 2.135 71 Q HA -0.173 4.141 4.340 -0.043 0.000 0.204 71 Q C -0.529 175.350 176.000 -0.203 0.000 0.981 71 Q CA 2.140 57.839 55.803 -0.174 0.000 0.856 71 Q CB -1.092 27.610 28.738 -0.060 0.000 0.902 71 Q HN 0.465 nan 8.270 nan 0.000 0.425 72 P HA -0.117 nan 4.420 nan 0.000 0.225 72 P C 0.615 177.677 177.300 -0.397 0.000 1.148 72 P CA 1.080 63.921 63.100 -0.431 0.000 0.779 72 P CB 0.086 31.286 31.700 -0.833 0.000 0.780 73 L N -1.921 119.111 121.223 -0.319 0.000 2.567 73 L HA 0.094 4.408 4.340 -0.043 0.000 0.225 73 L C 0.985 177.776 176.870 -0.133 0.000 1.119 73 L CA 0.044 54.778 54.840 -0.177 0.000 0.871 73 L CB -0.257 41.744 42.059 -0.096 0.000 1.036 73 L HN -0.087 nan 8.230 nan 0.000 0.459 74 L N 3.174 124.305 121.223 -0.153 0.000 2.437 74 L HA 0.253 4.567 4.340 -0.043 0.000 0.243 74 L C -0.090 176.719 176.870 -0.102 0.000 1.346 74 L CA 0.097 54.857 54.840 -0.134 0.000 1.233 74 L CB -0.662 41.313 42.059 -0.140 0.000 1.436 74 L HN 0.214 nan 8.230 nan 0.000 0.416 75 I N -3.228 117.294 120.570 -0.081 0.000 3.095 75 I HA 0.455 4.599 4.170 -0.043 0.000 0.310 75 I C -0.328 175.785 176.117 -0.007 0.000 1.196 75 I CA -1.065 60.208 61.300 -0.045 0.000 0.985 75 I CB 2.069 40.045 38.000 -0.041 0.000 1.250 75 I HN 0.030 nan 8.210 nan 0.000 0.446 76 E N 3.543 123.765 120.200 0.037 0.000 2.351 76 E HA 0.154 4.478 4.350 -0.043 0.000 0.266 76 E C -0.381 176.262 176.600 0.072 0.000 1.031 76 E CA -0.258 56.215 56.400 0.123 0.000 0.911 76 E CB 0.536 30.362 29.700 0.211 0.000 0.986 76 E HN 0.718 nan 8.360 nan 0.000 0.446 77 R N 3.924 124.480 120.500 0.094 0.000 2.583 77 R HA 0.115 4.429 4.340 -0.043 0.000 0.329 77 R C -0.977 175.334 176.300 0.018 0.000 1.166 77 R CA -0.679 55.426 56.100 0.008 0.000 1.264 77 R CB -0.517 29.816 30.300 0.054 0.000 1.324 77 R HN 0.395 nan 8.270 nan 0.000 0.684 78 Y N -0.609 119.748 120.300 0.093 0.000 2.357 78 Y HA 0.536 5.060 4.550 -0.044 0.000 0.340 78 Y C -2.265 173.639 175.900 0.006 0.000 1.260 78 Y CA -3.050 55.082 58.100 0.053 0.000 1.425 78 Y CB -0.242 38.304 38.460 0.143 0.000 1.326 78 Y HN 0.002 nan 8.280 nan 0.000 0.580 79 P HA 0.081 nan 4.420 nan 0.000 0.262 79 P C 0.772 178.025 177.300 -0.079 0.000 1.182 79 P CA 2.074 65.150 63.100 -0.039 0.000 0.761 79 P CB 0.592 32.236 31.700 -0.094 0.000 0.795 80 G N 1.811 110.496 108.800 -0.191 0.000 2.205 80 G HA2 -0.254 3.680 3.960 -0.043 0.000 0.261 80 G HA3 -0.254 3.680 3.960 -0.043 0.000 0.261 80 G C 0.423 175.203 174.900 -0.201 0.000 0.980 80 G CA 0.342 45.330 45.100 -0.187 0.000 0.632 80 G HN 0.808 nan 8.290 nan 0.000 0.533 81 S N 0.240 115.723 115.700 -0.362 0.000 2.632 81 S HA 0.633 5.077 4.470 -0.043 0.000 0.267 81 S C -0.821 173.656 174.600 -0.204 0.000 1.276 81 S CA -0.484 57.441 58.200 -0.458 0.000 0.998 81 S CB 2.049 64.638 63.200 -1.018 0.000 0.953 81 S HN -0.014 nan 8.310 nan 0.000 0.547 82 P HA 0.070 nan 4.420 nan 0.000 0.218 82 P C 1.608 178.921 177.300 0.021 0.000 1.149 82 P CA 1.336 64.414 63.100 -0.036 0.000 0.817 82 P CB -0.421 31.259 31.700 -0.033 0.000 0.785 83 G N -0.694 108.079 108.800 -0.044 0.000 2.422 83 G HA2 -0.227 3.707 3.960 -0.043 0.000 0.218 83 G HA3 -0.227 3.707 3.960 -0.043 0.000 0.218 83 G C 1.819 176.735 174.900 0.026 0.000 1.140 83 G CA 0.890 45.984 45.100 -0.011 0.000 0.775 83 G HN 0.293 nan 8.290 nan 0.000 0.545 84 S N -0.614 115.087 115.700 0.001 0.000 2.368 84 S HA -0.185 4.259 4.470 -0.043 0.000 0.225 84 S C 2.095 176.799 174.600 0.173 0.000 1.030 84 S CA 1.518 59.780 58.200 0.103 0.000 0.999 84 S CB -0.461 62.751 63.200 0.021 0.000 0.844 84 S HN 0.497 nan 8.310 nan 0.000 0.459 85 Y N 1.970 122.274 120.300 0.008 0.000 2.181 85 Y HA -0.007 4.517 4.550 -0.043 0.000 0.288 85 Y C 2.414 178.309 175.900 -0.008 0.000 1.146 85 Y CA 1.361 59.461 58.100 -0.001 0.000 1.164 85 Y CB -0.917 37.525 38.460 -0.031 0.000 0.982 85 Y HN 0.316 nan 8.280 nan 0.000 0.515 86 A N 0.406 123.248 122.820 0.037 0.000 1.933 86 A HA -0.114 4.180 4.320 -0.043 0.000 0.218 86 A C 2.405 179.934 177.584 -0.092 0.000 1.175 86 A CA 1.853 53.862 52.037 -0.047 0.000 0.628 86 A CB -1.458 17.553 19.000 0.019 0.000 0.814 86 A HN 0.604 nan 8.150 nan 0.000 0.444 87 A N -0.317 122.484 122.820 -0.032 0.000 1.898 87 A HA -0.139 4.155 4.320 -0.043 0.000 0.216 87 A C 2.234 179.712 177.584 -0.176 0.000 1.181 87 A CA 1.734 53.762 52.037 -0.016 0.000 0.620 87 A CB -0.470 18.620 19.000 0.150 0.000 0.819 87 A HN 0.550 nan 8.150 nan 0.000 0.442 88 R N -0.883 119.466 120.500 -0.252 0.000 2.081 88 R HA -0.155 4.159 4.340 -0.043 0.000 0.235 88 R C 2.252 178.297 176.300 -0.424 0.000 1.131 88 R CA 1.614 57.435 56.100 -0.464 0.000 0.960 88 R CB -0.206 29.895 30.300 -0.333 0.000 0.856 88 R HN 0.463 nan 8.270 nan 0.000 0.436 89 Q N -0.539 119.010 119.800 -0.418 0.000 2.124 89 Q HA -0.207 4.107 4.340 -0.043 0.000 0.202 89 Q C 1.950 177.806 176.000 -0.240 0.000 0.977 89 Q CA 1.862 57.448 55.803 -0.361 0.000 0.850 89 Q CB -0.562 27.932 28.738 -0.406 0.000 0.901 89 Q HN 0.573 nan 8.270 nan 0.000 0.429 90 H N 0.699 119.599 119.070 -0.283 0.000 2.321 90 H HA -0.025 4.504 4.556 -0.044 0.000 0.300 90 H C 1.975 177.123 175.328 -0.299 0.000 1.087 90 H CA 1.717 57.621 56.048 -0.240 0.000 1.319 90 H CB -0.286 29.356 29.762 -0.201 0.000 1.379 90 H HN 0.138 nan 8.280 nan 0.000 0.501 91 I N -0.138 120.103 120.570 -0.549 0.000 2.179 91 I HA -0.310 3.834 4.170 -0.043 0.000 0.242 91 I C 2.470 178.215 176.117 -0.620 0.000 1.088 91 I CA 1.667 62.517 61.300 -0.752 0.000 1.357 91 I CB -0.259 37.159 38.000 -0.969 0.000 1.051 91 I HN 0.367 nan 8.210 nan 0.000 0.409 92 M N -0.407 118.903 119.600 -0.483 0.000 2.132 92 M HA -0.242 4.212 4.480 -0.043 0.000 0.263 92 M C 2.351 178.480 176.300 -0.285 0.000 1.065 92 M CA 1.816 56.904 55.300 -0.353 0.000 1.122 92 M CB -0.429 32.005 32.600 -0.277 0.000 1.365 92 M HN 0.226 nan 8.290 nan 0.000 0.411 93 Q N -0.317 119.320 119.800 -0.271 0.000 2.084 93 Q HA -0.119 4.195 4.340 -0.043 0.000 0.202 93 Q C 2.198 178.068 176.000 -0.216 0.000 0.978 93 Q CA 1.015 56.699 55.803 -0.199 0.000 0.844 93 Q CB -0.067 28.579 28.738 -0.153 0.000 0.898 93 Q HN 0.358 nan 8.270 nan 0.000 0.426 94 R N 0.327 120.629 120.500 -0.330 0.000 2.115 94 R HA -0.045 4.269 4.340 -0.043 0.000 0.230 94 R C 2.071 178.217 176.300 -0.255 0.000 1.111 94 R CA 1.008 56.925 56.100 -0.305 0.000 0.976 94 R CB -0.392 29.634 30.300 -0.457 0.000 0.870 94 R HN 0.364 nan 8.270 nan 0.000 0.445 95 I N 0.791 121.171 120.570 -0.317 0.000 2.406 95 I HA -0.218 3.926 4.170 -0.043 0.000 0.249 95 I C 2.281 178.305 176.117 -0.155 0.000 1.122 95 I CA 0.987 62.085 61.300 -0.337 0.000 1.431 95 I CB -0.203 37.506 38.000 -0.485 0.000 1.087 95 I HN 0.135 nan 8.210 nan 0.000 0.424 96 Q N 0.758 120.483 119.800 -0.124 0.000 2.170 96 Q HA -0.209 4.105 4.340 -0.043 0.000 0.203 96 Q C 2.087 178.082 176.000 -0.008 0.000 0.976 96 Q CA 1.283 57.062 55.803 -0.040 0.000 0.858 96 Q CB -0.187 28.517 28.738 -0.057 0.000 0.907 96 Q HN 0.571 nan 8.270 nan 0.000 0.433 97 R N 0.055 120.536 120.500 -0.032 0.000 2.307 97 R HA 0.052 4.366 4.340 -0.043 0.000 0.199 97 R C 0.392 176.707 176.300 0.025 0.000 1.000 97 R CA 0.112 56.207 56.100 -0.008 0.000 1.023 97 R CB -0.275 30.010 30.300 -0.025 0.000 0.908 97 R HN 0.081 nan 8.270 nan 0.000 0.473 98 L N 1.594 122.850 121.223 0.056 0.000 2.453 98 L HA 0.105 4.419 4.340 -0.043 0.000 0.261 98 L C 1.375 178.319 176.870 0.124 0.000 1.179 98 L CA -0.322 54.585 54.840 0.111 0.000 0.813 98 L CB 0.937 43.116 42.059 0.199 0.000 1.110 98 L HN 0.138 nan 8.230 nan 0.000 0.466 99 Q N 1.393 121.253 119.800 0.101 0.000 2.123 99 Q HA 0.032 4.346 4.340 -0.043 0.000 0.199 99 Q C 0.723 176.753 176.000 0.051 0.000 0.966 99 Q CA 0.702 56.544 55.803 0.064 0.000 0.845 99 Q CB -0.002 28.761 28.738 0.041 0.000 0.907 99 Q HN 0.783 nan 8.270 nan 0.000 0.439 100 A N 1.673 124.526 122.820 0.055 0.000 2.507 100 A HA -0.059 4.235 4.320 -0.043 0.000 0.235 100 A C 0.002 177.518 177.584 -0.114 0.000 1.070 100 A CA -0.083 51.899 52.037 -0.092 0.000 0.768 100 A CB 0.155 19.011 19.000 -0.240 0.000 1.011 100 A HN 0.103 nan 8.150 nan 0.000 0.502 101 D N 1.222 121.496 120.400 -0.211 0.000 2.934 101 D HA 0.167 4.781 4.640 -0.043 0.000 0.237 101 D C -0.694 175.537 176.300 -0.115 0.000 1.158 101 D CA -0.094 53.834 54.000 -0.119 0.000 0.971 101 D CB -0.576 40.160 40.800 -0.105 0.000 1.123 101 D HN 0.407 nan 8.370 nan 0.000 0.467 102 W N 0.755 122.055 121.300 -0.001 0.000 2.210 102 W HA 0.229 4.863 4.660 -0.044 0.000 0.330 102 W C 0.187 176.700 176.519 -0.009 0.000 1.334 102 W CA -0.726 56.617 57.345 -0.004 0.000 1.227 102 W CB 0.801 30.255 29.460 -0.010 0.000 1.178 102 W HN -0.135 nan 8.180 nan 0.000 0.560 103 V N 6.043 126.112 119.914 0.258 0.000 2.347 103 V HA 0.302 4.396 4.120 -0.043 0.000 0.280 103 V C 0.042 176.217 176.094 0.134 0.000 1.021 103 V CA -0.951 61.435 62.300 0.143 0.000 0.847 103 V CB 0.629 32.504 31.823 0.086 0.000 0.990 103 V HN 0.342 nan 8.190 nan 0.000 0.444 104 L N 5.258 126.531 121.223 0.083 0.000 2.307 104 L HA 0.596 4.910 4.340 -0.043 0.000 0.282 104 L C 0.090 176.977 176.870 0.027 0.000 1.051 104 L CA -0.165 54.696 54.840 0.036 0.000 0.804 104 L CB 1.304 43.353 42.059 -0.016 0.000 1.197 104 L HN 0.640 nan 8.230 nan 0.000 0.431 105 E N 3.790 124.006 120.200 0.025 0.000 2.272 105 E HA 0.488 4.812 4.350 -0.043 0.000 0.269 105 E C -1.283 175.342 176.600 0.042 0.000 0.877 105 E CA -0.807 55.616 56.400 0.037 0.000 0.755 105 E CB 2.899 32.628 29.700 0.048 0.000 1.192 105 E HN 0.266 nan 8.360 nan 0.000 0.422 106 I N 2.289 122.891 120.570 0.053 0.000 2.339 106 I HA 0.172 4.316 4.170 -0.043 0.000 0.290 106 I C -0.380 175.815 176.117 0.129 0.000 0.994 106 I CA -0.784 60.561 61.300 0.076 0.000 1.191 106 I CB 1.076 39.107 38.000 0.052 0.000 1.343 106 I HN 0.539 nan 8.210 nan 0.000 0.458 107 D N 5.380 125.896 120.400 0.193 0.000 2.467 107 D HA 0.261 4.875 4.640 -0.043 0.000 0.220 107 D C -0.581 175.922 176.300 0.339 0.000 1.103 107 D CA -0.032 54.132 54.000 0.273 0.000 0.886 107 D CB 0.722 41.717 40.800 0.324 0.000 1.025 107 D HN 0.377 nan 8.370 nan 0.000 0.514 108 T N 4.186 118.892 114.554 0.253 0.000 2.795 108 T HA 0.611 4.935 4.350 -0.043 0.000 0.282 108 T C -0.438 174.381 174.700 0.199 0.000 0.980 108 T CA -0.456 61.748 62.100 0.174 0.000 1.012 108 T CB 0.358 69.281 68.868 0.092 0.000 0.936 108 T HN 0.350 nan 8.240 nan 0.000 0.457 109 F N 0.748 120.673 119.950 -0.042 0.000 2.711 109 F HA 0.754 5.255 4.527 -0.044 0.000 0.313 109 F C -2.113 173.706 175.800 0.031 0.000 1.141 109 F CA -1.711 56.229 58.000 -0.101 0.000 0.941 109 F CB 0.881 39.577 39.000 -0.507 0.000 1.349 109 F HN 0.313 nan 8.300 nan 0.000 0.464 110 L N 1.899 123.207 121.223 0.140 0.000 2.334 110 L HA 0.766 5.080 4.340 -0.043 0.000 0.275 110 L C -0.137 176.865 176.870 0.220 0.000 1.036 110 L CA -0.778 54.114 54.840 0.086 0.000 0.807 110 L CB 1.808 43.872 42.059 0.009 0.000 1.231 110 L HN 0.872 nan 8.230 nan 0.000 0.438 111 S N 0.876 116.697 115.700 0.203 0.000 2.556 111 S HA 0.364 4.808 4.470 -0.043 0.000 0.271 111 S C -1.054 173.631 174.600 0.142 0.000 1.135 111 S CA -0.650 57.673 58.200 0.205 0.000 0.858 111 S CB 1.963 65.372 63.200 0.349 0.000 1.114 111 S HN 0.547 nan 8.310 nan 0.000 0.468 112 Q N 1.575 121.434 119.800 0.099 0.000 2.373 112 Q HA 0.619 4.933 4.340 -0.043 0.000 0.255 112 Q C -0.060 176.098 176.000 0.263 0.000 0.980 112 Q CA 0.336 56.266 55.803 0.212 0.000 0.882 112 Q CB 0.866 29.718 28.738 0.191 0.000 1.249 112 Q HN 0.834 nan 8.270 nan 0.000 0.438 113 T N -0.433 114.221 114.554 0.168 0.000 2.787 113 T HA 0.517 4.841 4.350 -0.043 0.000 0.297 113 T C -2.236 172.424 174.700 -0.066 0.000 1.221 113 T CA -1.533 60.627 62.100 0.101 0.000 1.006 113 T CB 1.114 69.856 68.868 -0.211 0.000 1.328 113 T HN 0.414 nan 8.240 nan 0.000 0.509 114 P HA 0.063 nan 4.420 nan 0.000 0.225 114 P C 0.068 177.002 177.300 -0.610 0.000 1.148 114 P CA 0.868 63.726 63.100 -0.404 0.000 0.779 114 P CB -0.168 31.214 31.700 -0.529 0.000 0.780 115 Y N -1.221 118.941 120.300 -0.230 0.000 2.607 115 Y HA 0.463 4.987 4.550 -0.044 0.000 0.266 115 Y C 1.593 177.367 175.900 -0.209 0.000 1.178 115 Y CA 0.135 58.082 58.100 -0.254 0.000 1.226 115 Y CB -0.229 37.996 38.460 -0.392 0.000 1.144 115 Y HN -0.084 nan 8.280 nan 0.000 0.528 116 G N -0.465 108.296 108.800 -0.065 0.000 2.660 116 G HA2 -0.236 3.698 3.960 -0.043 0.000 0.247 116 G HA3 -0.236 3.698 3.960 -0.043 0.000 0.247 116 G C -0.648 174.315 174.900 0.106 0.000 1.328 116 G CA -1.148 43.933 45.100 -0.032 0.000 0.884 116 G HN 0.203 nan 8.290 nan 0.000 0.531 117 Y N 0.928 121.196 120.300 -0.054 0.000 2.610 117 Y HA 0.402 4.926 4.550 -0.043 0.000 0.332 117 Y C 1.627 177.472 175.900 -0.091 0.000 1.201 117 Y CA -0.093 57.986 58.100 -0.035 0.000 1.465 117 Y CB 0.456 38.908 38.460 -0.013 0.000 1.283 117 Y HN 0.445 nan 8.280 nan 0.000 0.563 118 R N 1.123 121.655 120.500 0.053 0.000 2.836 118 R HA 0.415 4.729 4.340 -0.043 0.000 0.269 118 R C -1.181 174.994 176.300 -0.208 0.000 1.010 118 R CA -1.017 54.984 56.100 -0.166 0.000 0.930 118 R CB 2.193 32.245 30.300 -0.414 0.000 1.218 118 R HN 0.512 nan 8.270 nan 0.000 0.473 119 S N 0.736 116.207 115.700 -0.381 0.000 2.525 119 S HA 0.718 5.162 4.470 -0.043 0.000 0.290 119 S C -1.253 172.941 174.600 -0.678 0.000 1.152 119 S CA -0.447 57.536 58.200 -0.361 0.000 1.072 119 S CB 0.461 63.530 63.200 -0.218 0.000 1.027 119 S HN 0.355 nan 8.310 nan 0.000 0.500 120 F N 1.230 120.816 119.950 -0.607 0.000 2.588 120 F HA 0.547 5.048 4.527 -0.043 0.000 0.314 120 F C 0.163 175.723 175.800 -0.400 0.000 1.069 120 F CA -0.746 56.919 58.000 -0.558 0.000 0.931 120 F CB 2.518 40.973 39.000 -0.909 0.000 1.260 120 F HN 0.396 nan 8.300 nan 0.000 0.465 121 S N 1.986 117.780 115.700 0.157 0.000 2.789 121 S HA 0.341 4.785 4.470 -0.043 0.000 0.286 121 S C -1.000 173.866 174.600 0.443 0.000 1.153 121 S CA -0.905 57.450 58.200 0.258 0.000 1.084 121 S CB 0.637 63.954 63.200 0.195 0.000 1.036 121 S HN 0.433 nan 8.310 nan 0.000 0.484 122 N N 2.195 121.184 118.700 0.481 0.000 2.513 122 N HA 0.440 5.154 4.740 -0.043 0.000 0.274 122 N C -0.532 175.141 175.510 0.273 0.000 1.189 122 N CA -0.089 53.243 53.050 0.470 0.000 0.975 122 N CB 0.794 39.553 38.487 0.454 0.000 1.157 122 N HN 0.505 nan 8.380 nan 0.000 0.465 123 I N 2.126 122.811 120.570 0.193 0.000 2.378 123 I HA 0.370 4.514 4.170 -0.043 0.000 0.291 123 I C -0.475 175.699 176.117 0.096 0.000 0.992 123 I CA -0.636 60.698 61.300 0.057 0.000 1.154 123 I CB 1.045 38.964 38.000 -0.134 0.000 1.315 123 I HN 0.210 nan 8.210 nan 0.000 0.448 124 I N 5.013 125.613 120.570 0.051 0.000 2.436 124 I HA 0.325 4.469 4.170 -0.043 0.000 0.289 124 I C -0.094 176.044 176.117 0.034 0.000 1.010 124 I CA -0.128 61.184 61.300 0.020 0.000 1.098 124 I CB 2.046 40.047 38.000 0.002 0.000 1.266 124 I HN 0.402 nan 8.210 nan 0.000 0.434 125 S N 3.801 119.528 115.700 0.045 0.000 2.552 125 S HA 0.755 5.199 4.470 -0.043 0.000 0.314 125 S C -0.727 174.061 174.600 0.314 0.000 1.099 125 S CA -0.285 57.981 58.200 0.109 0.000 1.070 125 S CB 0.669 63.797 63.200 -0.120 0.000 0.998 125 S HN 0.621 nan 8.310 nan 0.000 0.474 126 T N 5.444 120.217 114.554 0.364 0.000 2.861 126 T HA 0.481 4.805 4.350 -0.043 0.000 0.287 126 T C -0.713 174.076 174.700 0.148 0.000 1.003 126 T CA -0.544 61.696 62.100 0.234 0.000 0.977 126 T CB 1.021 69.876 68.868 -0.021 0.000 0.996 126 T HN 0.526 nan 8.240 nan 0.000 0.448 127 L N 3.272 124.464 121.223 -0.052 0.000 2.307 127 L HA 0.450 4.764 4.340 -0.043 0.000 0.282 127 L C 0.281 177.161 176.870 0.016 0.000 1.051 127 L CA -0.859 53.829 54.840 -0.253 0.000 0.804 127 L CB 0.521 42.240 42.059 -0.566 0.000 1.197 127 L HN 0.771 nan 8.230 nan 0.000 0.431 128 N N 2.262 120.957 118.700 -0.009 0.000 2.641 128 N HA -0.145 4.568 4.740 -0.043 0.000 0.267 128 N C -2.176 173.458 175.510 0.205 0.000 1.087 128 N CA -0.082 53.004 53.050 0.059 0.000 0.731 128 N CB -0.666 37.818 38.487 -0.006 0.000 0.886 128 N HN 0.469 nan 8.380 nan 0.000 0.547 129 P HA -0.178 nan 4.420 nan 0.000 0.217 129 P C 1.654 179.087 177.300 0.221 0.000 1.148 129 P CA 1.856 65.023 63.100 0.111 0.000 0.828 129 P CB 0.051 31.786 31.700 0.059 0.000 0.783 130 T N -4.359 110.283 114.554 0.147 0.000 3.100 130 T HA 0.347 4.671 4.350 -0.043 0.000 0.253 130 T C 0.895 175.615 174.700 0.034 0.000 1.118 130 T CA -0.088 62.067 62.100 0.092 0.000 1.058 130 T CB -0.713 68.151 68.868 -0.007 0.000 0.953 130 T HN 0.038 nan 8.240 nan 0.000 0.515 131 A N 1.679 124.552 122.820 0.088 0.000 2.531 131 A HA 0.283 4.577 4.320 -0.043 0.000 0.236 131 A C 1.375 178.961 177.584 0.004 0.000 1.062 131 A CA -0.241 51.759 52.037 -0.063 0.000 0.760 131 A CB 0.245 19.124 19.000 -0.201 0.000 0.995 131 A HN 0.488 nan 8.150 nan 0.000 0.501 132 K N 1.006 121.254 120.400 -0.253 0.000 2.097 132 K HA -0.081 4.213 4.320 -0.043 0.000 0.205 132 K C 0.400 176.961 176.600 -0.066 0.000 1.050 132 K CA 1.126 57.157 56.287 -0.426 0.000 0.938 132 K CB -0.006 31.775 32.500 -1.198 0.000 0.718 132 K HN 0.679 nan 8.250 nan 0.000 0.442 133 R N 0.296 120.733 120.500 -0.106 0.000 2.637 133 R HA 0.358 4.672 4.340 -0.043 0.000 0.291 133 R C -1.075 175.090 176.300 -0.225 0.000 0.963 133 R CA -0.605 55.508 56.100 0.022 0.000 0.901 133 R CB 1.595 31.915 30.300 0.033 0.000 1.160 133 R HN 0.063 nan 8.270 nan 0.000 0.457 134 H N 0.541 119.623 119.070 0.020 0.000 2.806 134 H HA 0.286 4.816 4.556 -0.044 0.000 0.367 134 H C -1.262 174.016 175.328 -0.083 0.000 1.136 134 H CA -0.851 55.176 56.048 -0.035 0.000 1.178 134 H CB 1.690 31.422 29.762 -0.049 0.000 1.718 134 H HN 0.243 nan 8.280 nan 0.000 0.540 135 L N 3.180 124.375 121.223 -0.046 0.000 2.305 135 L HA 0.498 4.812 4.340 -0.043 0.000 0.281 135 L C -1.126 175.673 176.870 -0.118 0.000 1.085 135 L CA -0.231 54.465 54.840 -0.240 0.000 0.813 135 L CB 0.578 42.398 42.059 -0.397 0.000 1.157 135 L HN 0.446 nan 8.230 nan 0.000 0.436 136 V N 6.583 126.400 119.914 -0.163 0.000 2.448 136 V HA 0.446 4.540 4.120 -0.043 0.000 0.295 136 V C -0.038 175.947 176.094 -0.181 0.000 1.025 136 V CA -0.621 61.590 62.300 -0.149 0.000 0.859 136 V CB 1.471 33.185 31.823 -0.181 0.000 0.988 136 V HN 0.639 nan 8.190 nan 0.000 0.431 137 L N 4.256 125.373 121.223 -0.177 0.000 2.317 137 L HA 0.966 5.280 4.340 -0.043 0.000 0.281 137 L C 0.155 176.852 176.870 -0.288 0.000 1.024 137 L CA -0.386 54.336 54.840 -0.197 0.000 0.810 137 L CB 1.723 43.683 42.059 -0.165 0.000 1.240 137 L HN 0.777 nan 8.230 nan 0.000 0.427 138 A N 1.937 124.611 122.820 -0.243 0.000 2.594 138 A HA 0.884 5.178 4.320 -0.043 0.000 0.291 138 A C -0.909 176.606 177.584 -0.114 0.000 1.105 138 A CA -0.500 51.365 52.037 -0.286 0.000 0.694 138 A CB 1.821 20.712 19.000 -0.182 0.000 1.291 138 A HN 0.972 nan 8.150 nan 0.000 0.410 139 C N -0.737 118.522 119.300 -0.068 0.000 3.284 139 C HA 0.890 5.324 4.460 -0.043 0.000 0.348 139 C C -0.746 174.461 174.990 0.362 0.000 1.448 139 C CA -0.560 58.547 59.018 0.149 0.000 1.223 139 C CB 0.514 28.277 27.740 0.038 0.000 1.588 139 C HN 1.666 nan 8.230 nan 0.000 0.451 140 H N -0.659 118.614 119.070 0.338 0.000 2.463 140 H HA 0.648 5.177 4.556 -0.044 0.000 0.332 140 H C -0.108 175.436 175.328 0.359 0.000 1.127 140 H CA -0.204 56.079 56.048 0.391 0.000 1.238 140 H CB 0.836 30.779 29.762 0.301 0.000 1.478 140 H HN 0.895 nan 8.280 nan 0.000 0.499 141 Y N 0.886 121.346 120.300 0.267 0.000 2.449 141 Y HA 0.184 4.708 4.550 -0.044 0.000 0.254 141 Y C -0.286 175.715 175.900 0.169 0.000 1.140 141 Y CA -0.800 57.384 58.100 0.141 0.000 1.272 141 Y CB -0.030 38.517 38.460 0.145 0.000 1.114 141 Y HN 0.672 nan 8.280 nan 0.000 0.525 142 D N 1.915 122.226 120.400 -0.148 0.000 2.344 142 D HA 0.210 4.824 4.640 -0.043 0.000 0.244 142 D C -0.194 176.233 176.300 0.212 0.000 1.134 142 D CA 0.100 54.066 54.000 -0.055 0.000 0.930 142 D CB 1.770 42.557 40.800 -0.022 0.000 1.175 142 D HN 0.308 nan 8.370 nan 0.000 0.437 143 S N -0.415 115.401 115.700 0.195 0.000 2.532 143 S HA 0.360 4.804 4.470 -0.043 0.000 0.301 143 S C -0.119 174.646 174.600 0.274 0.000 1.083 143 S CA -1.152 57.232 58.200 0.307 0.000 1.025 143 S CB 2.024 65.381 63.200 0.261 0.000 1.056 143 S HN 0.568 nan 8.310 nan 0.000 0.494 144 K N 1.236 121.786 120.400 0.251 0.000 2.451 144 K HA 0.048 4.342 4.320 -0.043 0.000 0.280 144 K C -0.837 175.584 176.600 -0.298 0.000 1.020 144 K CA -0.347 55.810 56.287 -0.217 0.000 1.008 144 K CB 0.124 32.213 32.500 -0.686 0.000 0.917 144 K HN 0.705 nan 8.250 nan 0.000 0.478 145 Y N 4.915 124.906 120.300 -0.516 0.000 2.442 145 Y HA 0.218 4.742 4.550 -0.043 0.000 0.330 145 Y C -1.316 174.114 175.900 -0.784 0.000 1.129 145 Y CA 0.212 57.990 58.100 -0.537 0.000 1.365 145 Y CB 0.251 38.357 38.460 -0.590 0.000 1.233 145 Y HN 0.426 nan 8.280 nan 0.000 0.529 146 F N 3.266 122.420 119.950 -1.327 0.000 2.596 146 F HA 0.317 4.818 4.527 -0.044 0.000 0.311 146 F C -0.210 175.042 175.800 -0.913 0.000 1.116 146 F CA -1.035 56.389 58.000 -0.960 0.000 0.957 146 F CB 1.635 40.371 39.000 -0.441 0.000 1.250 146 F HN 0.504 nan 8.300 nan 0.000 0.444 147 S N 1.457 116.941 115.700 -0.360 0.000 2.585 147 S HA 0.269 4.713 4.470 -0.043 0.000 0.273 147 S C -0.360 174.341 174.600 0.168 0.000 1.339 147 S CA -0.649 57.511 58.200 -0.067 0.000 1.028 147 S CB 0.224 63.462 63.200 0.063 0.000 0.906 147 S HN 0.492 nan 8.310 nan 0.000 0.528 148 H N 0.838 119.965 119.070 0.094 0.000 2.964 148 H HA 0.183 4.713 4.556 -0.043 0.000 0.328 148 H C -0.751 174.687 175.328 0.182 0.000 1.030 148 H CA -0.358 55.766 56.048 0.127 0.000 1.445 148 H CB -0.053 29.766 29.762 0.096 0.000 1.449 148 H HN 0.824 nan 8.280 nan 0.000 0.581 149 W N 4.342 125.702 121.300 0.100 0.000 2.424 149 W HA 0.267 4.902 4.660 -0.042 0.000 0.318 149 W C -0.478 176.053 176.519 0.021 0.000 1.016 149 W CA -0.708 56.660 57.345 0.038 0.000 1.268 149 W CB 0.220 29.672 29.460 -0.013 0.000 1.297 149 W HN 0.803 nan 8.180 nan 0.000 0.428 150 N N 6.231 124.663 118.700 -0.448 0.000 2.738 150 N HA -0.320 4.394 4.740 -0.043 0.000 0.249 150 N C -0.150 175.239 175.510 -0.201 0.000 1.047 150 N CA 0.698 53.445 53.050 -0.505 0.000 0.707 150 N CB -1.004 36.852 38.487 -1.052 0.000 0.937 150 N HN 0.727 nan 8.380 nan 0.000 0.545 151 N N -1.864 116.790 118.700 -0.077 0.000 2.778 151 N HA -0.194 4.520 4.740 -0.043 0.000 0.249 151 N C -0.462 175.029 175.510 -0.031 0.000 1.069 151 N CA 1.421 54.451 53.050 -0.034 0.000 0.831 151 N CB -0.738 37.721 38.487 -0.048 0.000 1.142 151 N HN 0.624 nan 8.380 nan 0.000 0.573 152 R N 0.076 120.589 120.500 0.022 0.000 2.604 152 R HA 0.718 5.032 4.340 -0.043 0.000 0.287 152 R C -0.243 176.053 176.300 -0.007 0.000 0.970 152 R CA -0.726 55.397 56.100 0.038 0.000 0.946 152 R CB 1.989 32.382 30.300 0.156 0.000 1.127 152 R HN -0.129 nan 8.270 nan 0.000 0.473 153 V N 2.751 122.628 119.914 -0.062 0.000 2.735 153 V HA 0.305 4.399 4.120 -0.043 0.000 0.310 153 V C -0.828 175.300 176.094 0.056 0.000 1.061 153 V CA -0.872 61.382 62.300 -0.076 0.000 0.913 153 V CB 1.848 33.531 31.823 -0.233 0.000 1.005 153 V HN 0.571 nan 8.190 nan 0.000 0.428 154 F N 5.029 124.993 119.950 0.023 0.000 2.444 154 F HA 0.428 4.929 4.527 -0.044 0.000 0.360 154 F C 0.911 176.753 175.800 0.069 0.000 1.106 154 F CA -0.127 57.897 58.000 0.041 0.000 1.170 154 F CB 1.388 40.481 39.000 0.156 0.000 1.113 154 F HN 0.330 nan 8.300 nan 0.000 0.521 155 V N 3.381 122.945 119.914 -0.584 0.000 3.528 155 V HA 0.384 4.478 4.120 -0.043 0.000 0.294 155 V C 1.011 176.768 176.094 -0.563 0.000 1.404 155 V CA 0.183 62.236 62.300 -0.411 0.000 1.065 155 V CB -0.372 31.315 31.823 -0.226 0.000 0.904 155 V HN 1.241 nan 8.190 nan 0.000 0.435 156 G N 1.193 109.270 108.800 -1.204 0.000 2.386 156 G HA2 -0.165 3.769 3.960 -0.043 0.000 0.295 156 G HA3 -0.165 3.769 3.960 -0.043 0.000 0.295 156 G C 0.977 175.726 174.900 -0.252 0.000 0.979 156 G CA 0.719 45.447 45.100 -0.620 0.000 1.193 156 G HN 1.400 nan 8.290 nan 0.000 0.508 157 A N 0.446 123.125 122.820 -0.235 0.000 1.877 157 A HA 0.040 4.334 4.320 -0.043 0.000 0.216 157 A C 2.653 180.188 177.584 -0.082 0.000 1.186 157 A CA 2.739 54.688 52.037 -0.147 0.000 0.620 157 A CB -0.642 18.288 19.000 -0.117 0.000 0.822 157 A HN 1.638 nan 8.150 nan 0.000 0.443 158 T N -3.534 111.011 114.554 -0.015 0.000 3.081 158 T HA 0.086 4.410 4.350 -0.043 0.000 0.255 158 T C 0.288 175.028 174.700 0.066 0.000 1.113 158 T CA 0.963 63.082 62.100 0.032 0.000 1.082 158 T CB 0.006 68.923 68.868 0.081 0.000 0.939 158 T HN 0.275 nan 8.240 nan 0.000 0.506 159 D N 0.817 121.269 120.400 0.087 0.000 2.441 159 D HA 0.376 4.990 4.640 -0.043 0.000 0.287 159 D C -0.811 175.556 176.300 0.111 0.000 1.198 159 D CA -0.503 53.617 54.000 0.200 0.000 0.894 159 D CB 0.498 41.520 40.800 0.370 0.000 1.070 159 D HN 0.056 nan 8.370 nan 0.000 0.499 160 S N 1.036 116.610 115.700 -0.209 0.000 2.474 160 S HA 0.380 4.824 4.470 -0.043 0.000 0.224 160 S C 1.218 175.748 174.600 -0.116 0.000 1.209 160 S CA -0.074 58.022 58.200 -0.173 0.000 1.212 160 S CB 0.914 63.934 63.200 -0.299 0.000 1.137 160 S HN 0.479 nan 8.310 nan 0.000 0.446 161 A N 0.711 123.475 122.820 -0.093 0.000 1.933 161 A HA -0.021 4.273 4.320 -0.043 0.000 0.218 161 A C 2.023 179.554 177.584 -0.088 0.000 1.175 161 A CA 1.567 53.554 52.037 -0.083 0.000 0.628 161 A CB -0.550 18.375 19.000 -0.124 0.000 0.814 161 A HN 0.452 nan 8.150 nan 0.000 0.444 162 V N 0.308 120.161 119.914 -0.100 0.000 2.261 162 V HA -0.152 3.942 4.120 -0.043 0.000 0.246 162 V C -0.070 176.001 176.094 -0.039 0.000 1.047 162 V CA 2.513 64.751 62.300 -0.103 0.000 1.015 162 V CB -1.353 30.415 31.823 -0.093 0.000 0.642 162 V HN 0.345 nan 8.190 nan 0.000 0.446 163 P HA -0.146 nan 4.420 nan 0.000 0.216 163 P C 1.848 179.165 177.300 0.029 0.000 1.153 163 P CA 1.735 64.842 63.100 0.011 0.000 0.858 163 P CB -0.172 31.542 31.700 0.023 0.000 0.789 164 C N -0.740 118.600 119.300 0.067 0.000 2.413 164 C HA -0.109 4.325 4.460 -0.043 0.000 0.276 164 C C 2.884 177.959 174.990 0.141 0.000 1.236 164 C CA 1.404 60.544 59.018 0.202 0.000 1.735 164 C CB -1.823 26.032 27.740 0.192 0.000 2.031 164 C HN 0.232 nan 8.230 nan 0.000 0.474 165 A N -0.164 122.679 122.820 0.039 0.000 1.972 165 A HA -0.161 4.133 4.320 -0.043 0.000 0.219 165 A C 2.108 179.701 177.584 0.014 0.000 1.169 165 A CA 1.756 53.796 52.037 0.005 0.000 0.635 165 A CB -0.541 18.416 19.000 -0.071 0.000 0.810 165 A HN 0.640 nan 8.150 nan 0.000 0.446 166 M N -1.369 118.239 119.600 0.014 0.000 2.175 166 M HA -0.107 4.346 4.480 -0.043 0.000 0.264 166 M C 2.318 178.630 176.300 0.020 0.000 1.063 166 M CA 1.598 56.910 55.300 0.020 0.000 1.119 166 M CB -0.401 32.208 32.600 0.015 0.000 1.377 166 M HN 0.403 nan 8.290 nan 0.000 0.415 167 M N -0.164 119.446 119.600 0.017 0.000 2.175 167 M HA -0.155 4.299 4.480 -0.043 0.000 0.264 167 M C 2.022 178.334 176.300 0.020 0.000 1.063 167 M CA 1.428 56.722 55.300 -0.009 0.000 1.119 167 M CB -0.331 32.212 32.600 -0.096 0.000 1.377 167 M HN 0.259 nan 8.290 nan 0.000 0.415 168 L N -0.390 120.858 121.223 0.043 0.000 2.056 168 L HA -0.182 4.132 4.340 -0.043 0.000 0.207 168 L C 2.505 179.365 176.870 -0.017 0.000 1.078 168 L CA 1.107 55.930 54.840 -0.029 0.000 0.749 168 L CB -0.622 41.388 42.059 -0.081 0.000 0.901 168 L HN 0.260 nan 8.230 nan 0.000 0.433 169 E N 0.900 121.107 120.200 0.013 0.000 2.150 169 E HA -0.235 4.088 4.350 -0.043 0.000 0.193 169 E C 2.094 178.723 176.600 0.047 0.000 0.985 169 E CA 1.095 57.515 56.400 0.033 0.000 0.814 169 E CB -0.256 29.472 29.700 0.048 0.000 0.752 169 E HN 0.416 nan 8.360 nan 0.000 0.466 170 L N -0.346 120.906 121.223 0.048 0.000 2.056 170 L HA -0.030 4.284 4.340 -0.043 0.000 0.207 170 L C 2.290 179.221 176.870 0.102 0.000 1.078 170 L CA 1.679 56.561 54.840 0.071 0.000 0.749 170 L CB -0.496 41.602 42.059 0.065 0.000 0.901 170 L HN 0.233 nan 8.230 nan 0.000 0.433 171 A N -0.044 122.830 122.820 0.090 0.000 1.902 171 A HA -0.246 4.048 4.320 -0.043 0.000 0.217 171 A C 2.490 180.167 177.584 0.155 0.000 1.181 171 A CA 1.806 53.944 52.037 0.168 0.000 0.623 171 A CB -0.657 18.338 19.000 -0.008 0.000 0.818 171 A HN 0.532 nan 8.150 nan 0.000 0.443 172 R N -0.453 120.093 120.500 0.078 0.000 2.062 172 R HA -0.050 4.264 4.340 -0.043 0.000 0.231 172 R C 2.351 178.698 176.300 0.078 0.000 1.136 172 R CA 1.383 57.525 56.100 0.070 0.000 0.948 172 R CB -0.438 29.885 30.300 0.037 0.000 0.845 172 R HN 0.412 nan 8.270 nan 0.000 0.430 173 A N 1.053 123.917 122.820 0.073 0.000 1.933 173 A HA -0.083 4.211 4.320 -0.043 0.000 0.218 173 A C 1.945 179.574 177.584 0.074 0.000 1.175 173 A CA 1.119 53.197 52.037 0.069 0.000 0.628 173 A CB -0.294 18.746 19.000 0.067 0.000 0.814 173 A HN 0.369 nan 8.150 nan 0.000 0.444 174 L N -0.634 120.645 121.223 0.093 0.000 2.653 174 L HA 0.071 4.385 4.340 -0.043 0.000 0.231 174 L C 1.499 178.426 176.870 0.095 0.000 1.153 174 L CA 0.159 55.054 54.840 0.091 0.000 0.933 174 L CB -0.212 41.909 42.059 0.103 0.000 1.175 174 L HN 0.268 nan 8.230 nan 0.000 0.473 175 D N 1.548 122.012 120.400 0.106 0.000 2.116 175 D HA -0.270 4.344 4.640 -0.043 0.000 0.193 175 D C 2.148 178.483 176.300 0.058 0.000 0.998 175 D CA 1.565 55.631 54.000 0.110 0.000 0.836 175 D CB 0.264 41.131 40.800 0.112 0.000 0.951 175 D HN 0.165 nan 8.370 nan 0.000 0.449 176 K N 0.062 120.489 120.400 0.046 0.000 2.057 176 K HA -0.166 4.128 4.320 -0.043 0.000 0.207 176 K C 2.030 178.639 176.600 0.015 0.000 1.049 176 K CA 1.205 57.508 56.287 0.026 0.000 0.931 176 K CB 0.065 32.580 32.500 0.025 0.000 0.714 176 K HN 0.032 nan 8.250 nan 0.000 0.440 177 K N 0.426 120.839 120.400 0.022 0.000 2.057 177 K HA -0.061 4.233 4.320 -0.043 0.000 0.206 177 K C 2.070 178.667 176.600 -0.006 0.000 1.050 177 K CA 1.201 57.496 56.287 0.014 0.000 0.935 177 K CB -0.048 32.468 32.500 0.027 0.000 0.715 177 K HN 0.135 nan 8.250 nan 0.000 0.439 178 L N 0.754 121.972 121.223 -0.007 0.000 2.141 178 L HA -0.146 4.168 4.340 -0.043 0.000 0.209 178 L C 2.280 179.082 176.870 -0.114 0.000 1.094 178 L CA 0.321 55.120 54.840 -0.068 0.000 0.763 178 L CB -0.347 41.672 42.059 -0.066 0.000 0.908 178 L HN 0.179 nan 8.230 nan 0.000 0.437 179 L N 0.115 121.296 121.223 -0.071 0.000 2.191 179 L HA -0.190 4.124 4.340 -0.043 0.000 0.212 179 L C 2.680 179.510 176.870 -0.066 0.000 1.103 179 L CA 1.977 56.773 54.840 -0.073 0.000 0.769 179 L CB -0.530 41.510 42.059 -0.031 0.000 0.908 179 L HN 0.336 nan 8.230 nan 0.000 0.438 180 S N -1.511 114.159 115.700 -0.050 0.000 2.474 180 S HA -0.108 4.336 4.470 -0.043 0.000 0.235 180 S C 1.836 176.403 174.600 -0.056 0.000 0.997 180 S CA 0.910 59.085 58.200 -0.041 0.000 0.949 180 S CB -0.784 62.402 63.200 -0.024 0.000 0.766 180 S HN 0.543 nan 8.310 nan 0.000 0.517 181 L N 0.537 121.710 121.223 -0.082 0.000 2.478 181 L HA 0.186 4.500 4.340 -0.043 0.000 0.223 181 L C 1.625 178.436 176.870 -0.098 0.000 1.140 181 L CA 0.315 55.098 54.840 -0.095 0.000 0.842 181 L CB -0.308 41.673 42.059 -0.130 0.000 0.953 181 L HN 0.315 nan 8.230 nan 0.000 0.452 190 D N 2.219 122.553 120.400 -0.110 0.000 2.671 190 D HA 0.270 4.884 4.640 -0.043 0.000 0.228 190 D C -0.749 175.433 176.300 -0.196 0.000 1.102 190 D CA 0.103 54.010 54.000 -0.155 0.000 1.044 190 D CB -0.057 40.632 40.800 -0.184 0.000 1.113 190 D HN 0.181 nan 8.370 nan 0.000 0.480 191 L N 0.888 121.990 121.223 -0.202 0.000 2.436 191 L HA 0.605 4.919 4.340 -0.043 0.000 0.268 191 L C -0.834 175.881 176.870 -0.259 0.000 0.974 191 L CA -0.232 54.462 54.840 -0.243 0.000 0.826 191 L CB 1.912 43.854 42.059 -0.195 0.000 1.291 191 L HN 0.018 nan 8.230 nan 0.000 0.406 192 S N 3.191 118.652 115.700 -0.399 0.000 3.132 192 S HA 0.810 5.254 4.470 -0.043 0.000 0.322 192 S C -1.819 172.722 174.600 -0.097 0.000 1.124 192 S CA -0.467 57.577 58.200 -0.260 0.000 0.906 192 S CB 0.956 64.002 63.200 -0.257 0.000 1.349 192 S HN 0.749 nan 8.310 nan 0.000 0.686 193 L N 1.987 123.243 121.223 0.055 0.000 2.362 193 L HA 0.715 5.029 4.340 -0.043 0.000 0.271 193 L C -0.843 176.182 176.870 0.257 0.000 1.002 193 L CA -0.048 54.872 54.840 0.134 0.000 0.818 193 L CB 1.781 43.888 42.059 0.079 0.000 1.298 193 L HN 0.772 nan 8.230 nan 0.000 0.420 194 Q N 3.531 123.449 119.800 0.197 0.000 2.359 194 Q HA 0.665 4.979 4.340 -0.043 0.000 0.274 194 Q C -2.118 173.905 176.000 0.040 0.000 1.074 194 Q CA -0.679 55.206 55.803 0.136 0.000 0.810 194 Q CB 2.002 30.696 28.738 -0.073 0.000 1.342 194 Q HN 0.734 nan 8.270 nan 0.000 0.427 195 L N 4.316 125.536 121.223 -0.006 0.000 2.346 195 L HA 0.635 4.949 4.340 -0.043 0.000 0.276 195 L C -0.670 175.987 176.870 -0.355 0.000 1.006 195 L CA -0.829 53.851 54.840 -0.267 0.000 0.817 195 L CB 1.764 43.615 42.059 -0.346 0.000 1.272 195 L HN 0.587 nan 8.230 nan 0.000 0.421 196 I N 2.412 122.638 120.570 -0.572 0.000 2.466 196 I HA 0.360 4.504 4.170 -0.043 0.000 0.289 196 I C -1.124 174.521 176.117 -0.787 0.000 1.026 196 I CA -0.258 60.686 61.300 -0.594 0.000 1.078 196 I CB 1.910 39.450 38.000 -0.767 0.000 1.249 196 I HN 0.359 nan 8.210 nan 0.000 0.429 197 F N 5.887 125.653 119.950 -0.307 0.000 2.347 197 F HA 0.450 4.952 4.527 -0.043 0.000 0.366 197 F C -0.203 175.678 175.800 0.136 0.000 1.107 197 F CA -0.606 57.351 58.000 -0.072 0.000 1.058 197 F CB 0.610 39.557 39.000 -0.088 0.000 1.236 197 F HN 0.179 nan 8.300 nan 0.000 0.456 198 F N 1.710 121.934 119.950 0.456 0.000 2.412 198 F HA 0.212 4.712 4.527 -0.044 0.000 0.348 198 F C 0.700 176.746 175.800 0.411 0.000 1.102 198 F CA -0.430 57.827 58.000 0.427 0.000 1.196 198 F CB 0.416 39.608 39.000 0.319 0.000 1.144 198 F HN 0.366 nan 8.300 nan 0.000 0.541 199 D N 0.806 121.552 120.400 0.576 0.000 2.340 199 D HA 0.378 4.991 4.640 -0.043 0.000 0.251 199 D C 0.822 177.343 176.300 0.368 0.000 1.080 199 D CA 0.278 54.419 54.000 0.236 0.000 0.971 199 D CB 1.451 42.454 40.800 0.338 0.000 1.137 199 D HN 0.750 nan 8.370 nan 0.000 0.475 200 G N 1.946 110.936 108.800 0.317 0.000 2.305 200 G HA2 -0.302 3.632 3.960 -0.043 0.000 0.287 200 G HA3 -0.302 3.632 3.960 -0.043 0.000 0.287 200 G C 0.908 175.966 174.900 0.264 0.000 1.036 200 G CA 0.818 46.148 45.100 0.382 0.000 0.887 200 G HN 0.592 nan 8.290 nan 0.000 0.505 201 E N -0.069 120.202 120.200 0.118 0.000 2.106 201 E HA -0.077 4.247 4.350 -0.043 0.000 0.192 201 E C 0.976 177.544 176.600 -0.054 0.000 0.984 201 E CA 0.835 57.215 56.400 -0.033 0.000 0.806 201 E CB 0.072 29.613 29.700 -0.265 0.000 0.750 201 E HN 0.684 nan 8.360 nan 0.000 0.458 202 E N 0.461 120.607 120.200 -0.090 0.000 2.373 202 E HA 0.328 4.652 4.350 -0.043 0.000 0.263 202 E C -0.386 176.187 176.600 -0.044 0.000 1.073 202 E CA -0.156 56.192 56.400 -0.086 0.000 0.894 202 E CB 1.200 30.794 29.700 -0.177 0.000 1.008 202 E HN 0.191 nan 8.360 nan 0.000 0.420 203 A N 1.879 124.694 122.820 -0.009 0.000 2.407 203 A HA 0.184 4.478 4.320 -0.043 0.000 0.248 203 A C 0.425 177.948 177.584 -0.101 0.000 1.082 203 A CA -0.194 51.866 52.037 0.039 0.000 0.785 203 A CB -0.011 19.030 19.000 0.069 0.000 1.020 203 A HN 0.619 nan 8.150 nan 0.000 0.489 204 F N 0.771 120.800 119.950 0.131 0.000 2.293 204 F HA 0.025 4.527 4.527 -0.043 0.000 0.297 204 F C 1.327 177.145 175.800 0.031 0.000 1.089 204 F CA 1.094 59.155 58.000 0.102 0.000 1.377 204 F CB -0.140 38.971 39.000 0.185 0.000 1.051 204 F HN 0.404 nan 8.300 nan 0.000 0.511 205 L N -2.143 119.158 121.223 0.130 0.000 2.638 205 L HA 0.238 4.552 4.340 -0.043 0.000 0.205 205 L C 0.327 177.137 176.870 -0.099 0.000 1.696 205 L CA -0.768 54.080 54.840 0.013 0.000 3.037 205 L CB -0.312 41.765 42.059 0.030 0.000 2.844 205 L HN -0.188 nan 8.230 nan 0.000 0.836 206 H N -1.213 117.885 119.070 0.048 0.000 2.502 206 H HA 0.067 4.597 4.556 -0.044 0.000 0.338 206 H C -1.128 174.280 175.328 0.132 0.000 1.155 206 H CA -0.795 55.318 56.048 0.107 0.000 1.237 206 H CB 1.330 31.174 29.762 0.136 0.000 1.534 206 H HN 0.364 nan 8.280 nan 0.000 0.523 207 W N 3.072 124.505 121.300 0.221 0.000 2.377 207 W HA 0.075 4.711 4.660 -0.039 0.000 0.341 207 W C -0.280 176.304 176.519 0.108 0.000 1.240 207 W CA 0.746 58.179 57.345 0.147 0.000 1.311 207 W CB 0.306 29.873 29.460 0.178 0.000 1.175 207 W HN 0.486 nan 8.180 nan 0.000 0.571 208 S N 3.873 118.717 115.700 -1.426 0.000 2.565 208 S HA 0.458 4.902 4.470 -0.043 0.000 0.269 208 S C -2.354 171.305 174.600 -1.568 0.000 1.153 208 S CA -1.256 55.979 58.200 -1.608 0.000 0.835 208 S CB 1.983 64.802 63.200 -0.636 0.000 1.122 208 S HN 0.265 nan 8.310 nan 0.000 0.462 209 P HA -0.076 nan 4.420 nan 0.000 0.216 209 P C 0.901 178.001 177.300 -0.334 0.000 1.150 209 P CA 1.480 64.323 63.100 -0.430 0.000 0.837 209 P CB 0.033 31.607 31.700 -0.210 0.000 0.786 210 Q N -1.603 117.997 119.800 -0.332 0.000 2.354 210 Q HA 0.029 4.343 4.340 -0.043 0.000 0.203 210 Q C 0.491 176.310 176.000 -0.301 0.000 0.933 210 Q CA 0.716 56.370 55.803 -0.250 0.000 0.901 210 Q CB -0.331 28.316 28.738 -0.151 0.000 1.007 210 Q HN 0.158 nan 8.270 nan 0.000 0.495 211 D N 0.802 121.011 120.400 -0.318 0.000 2.485 211 D HA 0.335 4.949 4.640 -0.043 0.000 0.256 211 D C -1.136 175.007 176.300 -0.263 0.000 1.141 211 D CA -0.300 53.591 54.000 -0.181 0.000 0.942 211 D CB -0.047 40.747 40.800 -0.010 0.000 1.003 211 D HN 0.086 nan 8.370 nan 0.000 0.507 212 S N 1.020 116.395 115.700 -0.541 0.000 2.710 212 S HA 0.201 4.644 4.470 -0.043 0.000 0.274 212 S C -0.212 174.141 174.600 -0.412 0.000 1.029 212 S CA -0.953 57.087 58.200 -0.267 0.000 0.864 212 S CB -0.092 63.130 63.200 0.037 0.000 1.103 212 S HN 0.397 nan 8.310 nan 0.000 0.460 213 L N 0.404 121.526 121.223 -0.169 0.000 3.678 213 L HA -0.277 4.037 4.340 -0.043 0.000 0.425 213 L C 0.820 177.574 176.870 -0.193 0.000 1.240 213 L CA 0.616 55.360 54.840 -0.159 0.000 0.876 213 L CB -2.357 39.609 42.059 -0.156 0.000 1.766 213 L HN 0.832 nan 8.230 nan 0.000 0.917 214 Y N 0.363 120.596 120.300 -0.112 0.000 2.145 214 Y HA -0.167 4.357 4.550 -0.043 0.000 0.286 214 Y C 2.450 178.347 175.900 -0.005 0.000 1.145 214 Y CA 2.042 60.025 58.100 -0.196 0.000 1.148 214 Y CB -0.407 37.619 38.460 -0.723 0.000 0.981 214 Y HN 0.392 nan 8.280 nan 0.000 0.507 215 G N -0.775 108.216 108.800 0.319 0.000 2.402 215 G HA2 -0.249 3.685 3.960 -0.043 0.000 0.216 215 G HA3 -0.249 3.685 3.960 -0.043 0.000 0.216 215 G C 1.820 176.891 174.900 0.285 0.000 1.162 215 G CA 1.262 46.651 45.100 0.482 0.000 0.777 215 G HN 0.479 nan 8.290 nan 0.000 0.539 216 S N 0.458 116.142 115.700 -0.028 0.000 2.387 216 S HA 0.016 4.460 4.470 -0.043 0.000 0.226 216 S C 2.219 176.685 174.600 -0.223 0.000 1.026 216 S CA 0.760 58.810 58.200 -0.250 0.000 0.972 216 S CB -0.263 62.485 63.200 -0.753 0.000 0.814 216 S HN 0.392 nan 8.310 nan 0.000 0.477 217 R N 0.396 120.760 120.500 -0.226 0.000 2.081 217 R HA -0.082 4.232 4.340 -0.043 0.000 0.235 217 R C 2.583 178.714 176.300 -0.281 0.000 1.131 217 R CA 1.542 57.481 56.100 -0.269 0.000 0.960 217 R CB -0.663 29.505 30.300 -0.221 0.000 0.856 217 R HN 0.646 nan 8.270 nan 0.000 0.436 218 H N 0.731 119.565 119.070 -0.392 0.000 2.326 218 H HA -0.114 4.416 4.556 -0.044 0.000 0.301 218 H C 1.992 177.104 175.328 -0.360 0.000 1.081 218 H CA 1.519 57.242 56.048 -0.542 0.000 1.334 218 H CB 0.100 29.078 29.762 -1.305 0.000 1.385 218 H HN 0.105 nan 8.280 nan 0.000 0.504 219 L N 1.255 122.365 121.223 -0.188 0.000 2.109 219 L HA 0.028 4.342 4.340 -0.043 0.000 0.207 219 L C 2.743 179.511 176.870 -0.169 0.000 1.086 219 L CA 1.832 56.642 54.840 -0.051 0.000 0.760 219 L CB -1.108 41.183 42.059 0.386 0.000 0.910 219 L HN 0.330 nan 8.230 nan 0.000 0.437 220 A N -0.433 122.120 122.820 -0.445 0.000 1.902 220 A HA -0.124 4.170 4.320 -0.043 0.000 0.217 220 A C 2.440 179.745 177.584 -0.465 0.000 1.181 220 A CA 1.816 53.343 52.037 -0.849 0.000 0.623 220 A CB -1.097 17.042 19.000 -1.434 0.000 0.818 220 A HN 0.541 nan 8.150 nan 0.000 0.443 221 A N -0.398 122.173 122.820 -0.414 0.000 1.930 221 A HA -0.124 4.170 4.320 -0.043 0.000 0.217 221 A C 2.130 179.544 177.584 -0.284 0.000 1.175 221 A CA 1.897 53.743 52.037 -0.319 0.000 0.627 221 A CB -0.407 18.412 19.000 -0.301 0.000 0.815 221 A HN 0.562 nan 8.150 nan 0.000 0.443 222 K N -0.744 119.441 120.400 -0.358 0.000 2.025 222 K HA -0.077 4.217 4.320 -0.043 0.000 0.207 222 K C 2.063 178.570 176.600 -0.155 0.000 1.049 222 K CA 1.643 57.765 56.287 -0.276 0.000 0.933 222 K CB -0.255 32.029 32.500 -0.360 0.000 0.714 222 K HN 0.476 nan 8.250 nan 0.000 0.438 223 M N 0.191 119.715 119.600 -0.126 0.000 2.159 223 M HA -0.108 4.346 4.480 -0.043 0.000 0.263 223 M C 2.250 178.494 176.300 -0.094 0.000 1.063 223 M CA 1.482 56.744 55.300 -0.063 0.000 1.110 223 M CB -0.167 32.449 32.600 0.027 0.000 1.374 223 M HN 0.273 nan 8.290 nan 0.000 0.411 224 A N -0.013 122.722 122.820 -0.141 0.000 2.067 224 A HA -0.098 4.196 4.320 -0.043 0.000 0.219 224 A C 2.063 179.572 177.584 -0.126 0.000 1.158 224 A CA 1.796 53.737 52.037 -0.161 0.000 0.661 224 A CB -0.561 18.334 19.000 -0.175 0.000 0.801 224 A HN 0.565 nan 8.150 nan 0.000 0.452 225 S N -1.669 113.969 115.700 -0.103 0.000 2.568 225 S HA 0.220 4.664 4.470 -0.043 0.000 0.232 225 S C 0.126 174.705 174.600 -0.035 0.000 0.975 225 S CA -0.048 58.112 58.200 -0.067 0.000 0.949 225 S CB -0.139 63.016 63.200 -0.074 0.000 0.829 225 S HN 0.173 nan 8.310 nan 0.000 0.479 226 T N 4.880 119.419 114.554 -0.026 0.000 2.772 226 T HA 0.485 4.809 4.350 -0.043 0.000 0.288 226 T C -2.916 171.822 174.700 0.064 0.000 0.994 226 T CA -1.481 60.629 62.100 0.016 0.000 0.951 226 T CB 1.444 70.320 68.868 0.013 0.000 0.933 226 T HN 0.084 nan 8.240 nan 0.000 0.447 227 P HA 0.255 nan 4.420 nan 0.000 0.269 227 P C -0.761 176.666 177.300 0.210 0.000 1.209 227 P CA -0.024 63.154 63.100 0.130 0.000 0.776 227 P CB 0.385 32.142 31.700 0.096 0.000 0.876 228 H N 1.868 121.024 119.070 0.144 0.000 3.029 228 H HA 0.376 4.906 4.556 -0.043 0.000 0.358 228 H C -2.777 172.705 175.328 0.256 0.000 1.129 228 H CA -1.849 54.294 56.048 0.159 0.000 1.230 228 H CB 1.553 31.416 29.762 0.167 0.000 1.827 228 H HN 0.207 nan 8.280 nan 0.000 0.530 229 P HA 0.174 nan 4.420 nan 0.000 0.274 229 P C -2.592 174.584 177.300 -0.207 0.000 1.260 229 P CA -1.531 61.118 63.100 -0.752 0.000 0.793 229 P CB -0.211 31.121 31.700 -0.613 0.000 1.048 230 P HA -0.015 nan 4.420 nan 0.000 0.261 230 P C 1.034 178.323 177.300 -0.017 0.000 1.173 230 P CA 1.969 65.060 63.100 -0.016 0.000 0.760 230 P CB -0.506 31.188 31.700 -0.009 0.000 0.783 231 G N 1.934 110.742 108.800 0.014 0.000 2.195 231 G HA2 -0.195 3.739 3.960 -0.043 0.000 0.246 231 G HA3 -0.195 3.739 3.960 -0.043 0.000 0.246 231 G C 0.471 175.391 174.900 0.034 0.000 0.984 231 G CA -0.047 45.064 45.100 0.018 0.000 0.633 231 G HN 0.846 nan 8.290 nan 0.000 0.525 232 A N -0.036 122.815 122.820 0.051 0.000 2.483 232 A HA 0.653 4.947 4.320 -0.043 0.000 0.238 232 A C 1.351 178.987 177.584 0.086 0.000 1.070 232 A CA 1.060 53.151 52.037 0.090 0.000 0.770 232 A CB 0.193 19.286 19.000 0.156 0.000 1.008 232 A HN 0.510 nan 8.150 nan 0.000 0.497 233 R N 1.597 122.149 120.500 0.085 0.000 2.140 233 R HA 0.092 4.406 4.340 -0.043 0.000 0.213 233 R C 1.266 177.610 176.300 0.073 0.000 1.059 233 R CA 1.038 57.179 56.100 0.067 0.000 1.000 233 R CB 0.315 30.647 30.300 0.053 0.000 0.910 233 R HN 0.769 nan 8.270 nan 0.000 0.455 234 G N 0.573 109.430 108.800 0.095 0.000 4.213 234 G HA2 0.037 3.971 3.960 -0.043 0.000 0.274 234 G HA3 0.037 3.971 3.960 -0.043 0.000 0.274 234 G C -0.211 174.776 174.900 0.145 0.000 1.033 234 G CA -0.181 44.973 45.100 0.091 0.000 0.822 234 G HN 0.218 nan 8.290 nan 0.000 0.432 235 T N -1.021 113.662 114.554 0.215 0.000 2.887 235 T HA 0.732 5.056 4.350 -0.043 0.000 0.288 235 T C 0.059 174.964 174.700 0.341 0.000 1.021 235 T CA -0.196 62.140 62.100 0.393 0.000 1.000 235 T CB 2.168 71.245 68.868 0.348 0.000 1.034 235 T HN 0.464 nan 8.240 nan 0.000 0.467 236 S N 1.452 117.283 115.700 0.218 0.000 2.766 236 S HA 0.357 4.801 4.470 -0.043 0.000 0.307 236 S C 1.043 175.712 174.600 0.114 0.000 1.121 236 S CA -0.944 57.265 58.200 0.015 0.000 0.980 236 S CB 1.407 64.446 63.200 -0.268 0.000 1.159 236 S HN 0.753 nan 8.310 nan 0.000 0.546 237 Q N -0.245 119.591 119.800 0.060 0.000 2.226 237 Q HA 0.014 4.328 4.340 -0.043 0.000 0.204 237 Q C 1.806 177.811 176.000 0.009 0.000 0.975 237 Q CA 1.252 57.050 55.803 -0.009 0.000 0.866 237 Q CB -0.579 28.103 28.738 -0.093 0.000 0.915 237 Q HN 0.632 nan 8.270 nan 0.000 0.440 238 L N -0.601 120.585 121.223 -0.061 0.000 2.093 238 L HA -0.184 4.130 4.340 -0.043 0.000 0.208 238 L C 1.886 178.788 176.870 0.053 0.000 1.085 238 L CA 1.280 56.109 54.840 -0.018 0.000 0.755 238 L CB -0.552 41.458 42.059 -0.083 0.000 0.904 238 L HN 0.385 nan 8.230 nan 0.000 0.435 239 H N -0.833 118.301 119.070 0.105 0.000 2.456 239 H HA -0.089 4.440 4.556 -0.044 0.000 0.296 239 H C 2.222 177.665 175.328 0.193 0.000 1.079 239 H CA 0.593 56.670 56.048 0.048 0.000 1.322 239 H CB -0.035 29.676 29.762 -0.084 0.000 1.388 239 H HN 0.382 nan 8.280 nan 0.000 0.538 240 G N 0.271 109.357 108.800 0.475 0.000 2.650 240 G HA2 -0.074 3.860 3.960 -0.043 0.000 0.214 240 G HA3 -0.074 3.860 3.960 -0.043 0.000 0.214 240 G C 0.562 175.645 174.900 0.305 0.000 1.136 240 G CA -0.153 45.282 45.100 0.558 0.000 0.789 240 G HN 0.209 nan 8.290 nan 0.000 0.536 241 M N 1.529 121.244 119.600 0.193 0.000 2.264 241 M HA 0.182 4.636 4.480 -0.043 0.000 0.340 241 M C 0.427 176.785 176.300 0.097 0.000 1.420 241 M CA -0.316 55.047 55.300 0.105 0.000 1.254 241 M CB 1.188 33.825 32.600 0.061 0.000 1.575 241 M HN -0.077 nan 8.290 nan 0.000 0.452 242 D N 2.033 122.478 120.400 0.075 0.000 2.117 242 D HA 0.018 4.632 4.640 -0.043 0.000 0.197 242 D C -0.244 176.070 176.300 0.022 0.000 0.987 242 D CA 1.351 55.396 54.000 0.074 0.000 0.829 242 D CB 0.348 41.179 40.800 0.052 0.000 0.961 242 D HN 0.366 nan 8.370 nan 0.000 0.460 243 L N -0.586 120.584 121.223 -0.088 0.000 2.666 243 L HA 0.340 4.654 4.340 -0.043 0.000 0.259 243 L C -2.218 174.557 176.870 -0.157 0.000 0.919 243 L CA -0.842 53.927 54.840 -0.118 0.000 0.927 243 L CB 1.584 43.484 42.059 -0.264 0.000 1.423 243 L HN -0.166 nan 8.230 nan 0.000 0.426 244 L N 5.906 127.060 121.223 -0.115 0.000 2.262 244 L HA 0.673 4.987 4.340 -0.043 0.000 0.288 244 L C -1.148 175.654 176.870 -0.113 0.000 1.035 244 L CA -0.184 54.563 54.840 -0.154 0.000 0.820 244 L CB 1.419 43.361 42.059 -0.195 0.000 1.204 244 L HN 0.401 nan 8.230 nan 0.000 0.424 245 V N 6.682 126.510 119.914 -0.143 0.000 2.334 245 V HA 0.297 4.391 4.120 -0.043 0.000 0.267 245 V C -0.170 175.875 176.094 -0.081 0.000 1.040 245 V CA -0.463 61.759 62.300 -0.129 0.000 0.866 245 V CB 1.007 32.700 31.823 -0.217 0.000 1.019 245 V HN 0.626 nan 8.190 nan 0.000 0.468 246 L N 7.318 128.543 121.223 0.003 0.000 2.265 246 L HA 0.610 4.924 4.340 -0.043 0.000 0.289 246 L C -0.654 176.298 176.870 0.137 0.000 1.033 246 L CA -0.068 54.814 54.840 0.070 0.000 0.814 246 L CB 1.166 43.268 42.059 0.073 0.000 1.203 246 L HN 0.422 nan 8.230 nan 0.000 0.423 247 L N 5.362 126.638 121.223 0.088 0.000 2.289 247 L HA 0.628 4.942 4.340 -0.043 0.000 0.285 247 L C -0.375 176.587 176.870 0.154 0.000 1.049 247 L CA 0.109 55.005 54.840 0.093 0.000 0.804 247 L CB 1.244 43.319 42.059 0.026 0.000 1.195 247 L HN 0.580 nan 8.230 nan 0.000 0.428 248 D N 2.766 123.273 120.400 0.177 0.000 2.803 248 D HA 0.425 5.039 4.640 -0.043 0.000 0.218 248 D C -0.234 176.140 176.300 0.123 0.000 1.245 248 D CA -0.453 53.654 54.000 0.179 0.000 0.821 248 D CB 1.535 42.472 40.800 0.229 0.000 1.626 248 D HN 0.409 nan 8.370 nan 0.000 0.487 249 L N 2.093 123.381 121.223 0.108 0.000 3.608 249 L HA -0.220 4.094 4.340 -0.043 0.000 0.422 249 L C -0.376 176.538 176.870 0.072 0.000 1.260 249 L CA 0.490 55.372 54.840 0.070 0.000 0.889 249 L CB -1.721 40.297 42.059 -0.069 0.000 1.821 249 L HN 0.423 nan 8.230 nan 0.000 0.884 250 I N -0.377 120.249 120.570 0.094 0.000 2.460 250 I HA 0.596 4.740 4.170 -0.043 0.000 0.298 250 I C 1.225 177.376 176.117 0.056 0.000 0.989 250 I CA 0.615 61.975 61.300 0.101 0.000 1.173 250 I CB 1.661 39.747 38.000 0.143 0.000 1.338 250 I HN 0.295 nan 8.210 nan 0.000 0.456 251 G N 3.792 112.619 108.800 0.045 0.000 2.672 251 G HA2 -0.043 3.891 3.960 -0.043 0.000 0.197 251 G HA3 -0.043 3.891 3.960 -0.043 0.000 0.197 251 G C 0.117 175.055 174.900 0.064 0.000 0.995 251 G CA -0.021 45.111 45.100 0.053 0.000 0.754 251 G HN 0.843 nan 8.290 nan 0.000 0.505 252 A N 0.685 123.530 122.820 0.042 0.000 2.257 252 A HA 0.831 5.124 4.320 -0.043 0.000 0.289 252 A C -2.245 175.355 177.584 0.027 0.000 1.095 252 A CA -1.078 50.987 52.037 0.046 0.000 0.836 252 A CB 0.290 19.318 19.000 0.046 0.000 1.111 252 A HN 0.110 nan 8.150 nan 0.000 0.497 253 P HA 0.159 nan 4.420 nan 0.000 0.272 253 P C -0.659 176.660 177.300 0.032 0.000 1.223 253 P CA -0.099 63.030 63.100 0.049 0.000 0.784 253 P CB 0.216 31.948 31.700 0.052 0.000 0.923 254 N N -1.311 117.433 118.700 0.074 0.000 2.725 254 N HA -0.117 4.597 4.740 -0.043 0.000 0.251 254 N C -2.012 173.501 175.510 0.005 0.000 1.031 254 N CA 0.412 53.509 53.050 0.078 0.000 0.720 254 N CB -1.751 36.755 38.487 0.031 0.000 0.930 254 N HN 0.439 nan 8.380 nan 0.000 0.543 255 P HA 0.130 nan 4.420 nan 0.000 0.271 255 P C -0.111 177.019 177.300 -0.283 0.000 1.218 255 P CA 0.287 63.207 63.100 -0.300 0.000 0.780 255 P CB 0.824 32.197 31.700 -0.544 0.000 0.901 256 T N -0.418 113.924 114.554 -0.354 0.000 2.847 256 T HA 0.561 4.885 4.350 -0.043 0.000 0.291 256 T C -0.607 173.967 174.700 -0.209 0.000 0.998 256 T CA -0.604 61.407 62.100 -0.149 0.000 0.967 256 T CB 0.058 68.924 68.868 -0.004 0.000 0.954 256 T HN 0.074 nan 8.240 nan 0.000 0.441 257 F N 3.960 123.950 119.950 0.067 0.000 2.404 257 F HA 0.493 4.994 4.527 -0.043 0.000 0.354 257 F C -2.232 173.578 175.800 0.017 0.000 1.122 257 F CA -2.497 55.539 58.000 0.060 0.000 1.080 257 F CB 1.340 40.402 39.000 0.104 0.000 1.131 257 F HN 0.356 nan 8.300 nan 0.000 0.471 258 P HA 0.059 nan 4.420 nan 0.000 0.276 258 P C -0.808 175.797 177.300 -1.159 0.000 1.244 258 P CA -0.642 61.668 63.100 -1.316 0.000 0.801 258 P CB 0.634 31.254 31.700 -1.799 0.000 1.006 259 N N 1.297 119.157 118.700 -1.399 0.000 2.602 259 N HA 0.141 4.855 4.740 -0.043 0.000 0.238 259 N C 0.320 175.362 175.510 -0.780 0.000 1.084 259 N CA -0.239 51.957 53.050 -1.423 0.000 0.952 259 N CB -0.314 37.207 38.487 -1.610 0.000 1.244 259 N HN 0.231 nan 8.380 nan 0.000 0.512 260 F N 1.936 121.551 119.950 -0.557 0.000 2.186 260 F HA 0.068 4.574 4.527 -0.035 0.000 0.299 260 F C 0.164 175.479 175.800 -0.808 0.000 1.090 260 F CA 0.710 58.243 58.000 -0.779 0.000 1.307 260 F CB 0.127 38.349 39.000 -1.298 0.000 1.019 260 F HN 0.308 nan 8.300 nan 0.000 0.489 261 F N -0.874 119.189 119.950 0.187 0.000 2.529 261 F HA 0.383 4.887 4.527 -0.037 0.000 0.320 261 F C -1.829 174.031 175.800 0.100 0.000 1.118 261 F CA -3.093 54.997 58.000 0.149 0.000 0.915 261 F CB 0.820 39.926 39.000 0.176 0.000 1.161 261 F HN -0.359 nan 8.300 nan 0.000 0.445 262 P HA -0.138 nan 4.420 nan 0.000 0.218 262 P C 1.040 178.442 177.300 0.170 0.000 1.149 262 P CA 1.269 64.464 63.100 0.157 0.000 0.817 262 P CB 0.146 31.916 31.700 0.117 0.000 0.785 263 N N -0.855 117.970 118.700 0.208 0.000 2.521 263 N HA -0.046 4.668 4.740 -0.043 0.000 0.188 263 N C 0.707 176.365 175.510 0.247 0.000 1.146 263 N CA 0.923 54.079 53.050 0.177 0.000 0.893 263 N CB -0.836 37.729 38.487 0.131 0.000 0.975 263 N HN 0.135 nan 8.380 nan 0.000 0.451 264 S N -3.008 112.882 115.700 0.317 0.000 2.780 264 S HA 0.531 4.975 4.470 -0.043 0.000 0.248 264 S C 1.490 176.316 174.600 0.378 0.000 1.036 264 S CA -0.076 58.380 58.200 0.426 0.000 1.061 264 S CB 0.089 63.568 63.200 0.465 0.000 1.037 264 S HN 0.315 nan 8.310 nan 0.000 0.584 265 A N 3.794 126.761 122.820 0.245 0.000 1.940 265 A HA -0.167 4.127 4.320 -0.043 0.000 0.219 265 A C 2.330 180.024 177.584 0.182 0.000 1.176 265 A CA 1.643 53.794 52.037 0.190 0.000 0.631 265 A CB -0.790 18.264 19.000 0.090 0.000 0.814 265 A HN 0.764 nan 8.150 nan 0.000 0.446 266 R N -1.823 118.703 120.500 0.043 0.000 2.148 266 R HA -0.146 4.168 4.340 -0.043 0.000 0.227 266 R C 1.800 178.015 176.300 -0.141 0.000 1.103 266 R CA 1.443 57.463 56.100 -0.133 0.000 0.983 266 R CB -0.548 29.543 30.300 -0.348 0.000 0.874 266 R HN 0.661 nan 8.270 nan 0.000 0.451 267 W N 0.136 121.605 121.300 0.281 0.000 2.523 267 W HA 0.106 4.740 4.660 -0.044 0.000 0.278 267 W C 1.944 178.646 176.519 0.304 0.000 1.236 267 W CA -0.365 57.209 57.345 0.381 0.000 1.306 267 W CB -0.260 29.495 29.460 0.491 0.000 1.101 267 W HN -0.027 nan 8.180 nan 0.000 0.577 268 F N 1.958 122.082 119.950 0.290 0.000 2.134 268 F HA -0.213 4.287 4.527 -0.045 0.000 0.299 268 F C 2.049 177.899 175.800 0.084 0.000 1.097 268 F CA 2.003 60.077 58.000 0.124 0.000 1.264 268 F CB -0.284 38.790 39.000 0.123 0.000 1.001 268 F HN -0.133 nan 8.300 nan 0.000 0.479 269 E N -0.321 120.050 120.200 0.285 0.000 2.153 269 E HA -0.199 4.125 4.350 -0.043 0.000 0.194 269 E C 2.224 178.855 176.600 0.052 0.000 0.988 269 E CA 0.634 57.124 56.400 0.150 0.000 0.811 269 E CB -0.080 29.690 29.700 0.116 0.000 0.746 269 E HN 0.247 nan 8.360 nan 0.000 0.466 270 R N 0.525 121.094 120.500 0.115 0.000 2.075 270 R HA -0.070 4.244 4.340 -0.043 0.000 0.232 270 R C 2.383 178.739 176.300 0.094 0.000 1.126 270 R CA 0.810 57.003 56.100 0.154 0.000 0.963 270 R CB -0.740 29.765 30.300 0.342 0.000 0.858 270 R HN 0.267 nan 8.270 nan 0.000 0.435 271 L N 0.912 122.102 121.223 -0.055 0.000 2.046 271 L HA -0.217 4.097 4.340 -0.043 0.000 0.208 271 L C 2.587 179.219 176.870 -0.395 0.000 1.077 271 L CA 1.431 56.007 54.840 -0.441 0.000 0.747 271 L CB -0.438 40.864 42.059 -1.261 0.000 0.896 271 L HN 0.238 nan 8.230 nan 0.000 0.432 272 Q N -0.407 119.206 119.800 -0.312 0.000 2.084 272 Q HA -0.207 4.107 4.340 -0.043 0.000 0.202 272 Q C 2.430 178.467 176.000 0.062 0.000 0.978 272 Q CA 1.644 57.420 55.803 -0.044 0.000 0.844 272 Q CB -0.259 28.491 28.738 0.021 0.000 0.898 272 Q HN 0.581 nan 8.270 nan 0.000 0.426 273 A N 0.775 123.618 122.820 0.038 0.000 1.898 273 A HA -0.138 4.156 4.320 -0.043 0.000 0.216 273 A C 2.024 179.677 177.584 0.114 0.000 1.181 273 A CA 0.954 53.034 52.037 0.073 0.000 0.620 273 A CB -0.510 18.512 19.000 0.037 0.000 0.819 273 A HN 0.274 nan 8.150 nan 0.000 0.442 274 I N -0.552 120.068 120.570 0.083 0.000 2.179 274 I HA -0.258 3.886 4.170 -0.043 0.000 0.242 274 I C 2.576 178.758 176.117 0.109 0.000 1.088 274 I CA 1.808 63.163 61.300 0.091 0.000 1.357 274 I CB -0.307 37.746 38.000 0.089 0.000 1.051 274 I HN 0.550 nan 8.210 nan 0.000 0.409 275 E N 0.460 120.734 120.200 0.123 0.000 2.085 275 E HA -0.337 3.986 4.350 -0.043 0.000 0.194 275 E C 2.159 178.850 176.600 0.152 0.000 0.994 275 E CA 1.699 58.191 56.400 0.154 0.000 0.801 275 E CB -0.118 29.754 29.700 0.286 0.000 0.743 275 E HN 0.561 nan 8.360 nan 0.000 0.453 276 H N -0.104 119.026 119.070 0.101 0.000 2.321 276 H HA -0.112 4.417 4.556 -0.045 0.000 0.300 276 H C 2.054 177.458 175.328 0.127 0.000 1.087 276 H CA 2.057 58.171 56.048 0.110 0.000 1.319 276 H CB 0.097 29.905 29.762 0.077 0.000 1.379 276 H HN 0.128 nan 8.280 nan 0.000 0.501 277 E N 0.281 120.608 120.200 0.213 0.000 2.072 277 E HA -0.087 4.237 4.350 -0.043 0.000 0.190 277 E C 2.275 178.909 176.600 0.057 0.000 0.982 277 E CA 1.028 57.509 56.400 0.135 0.000 0.803 277 E CB -0.305 29.471 29.700 0.126 0.000 0.755 277 E HN 0.567 nan 8.360 nan 0.000 0.453 278 L N 0.309 121.563 121.223 0.052 0.000 2.042 278 L HA -0.226 4.088 4.340 -0.043 0.000 0.210 278 L C 2.739 179.592 176.870 -0.027 0.000 1.076 278 L CA 1.694 56.541 54.840 0.011 0.000 0.749 278 L CB -0.723 41.343 42.059 0.012 0.000 0.893 278 L HN 0.397 nan 8.230 nan 0.000 0.432 279 H N 0.481 119.480 119.070 -0.119 0.000 2.290 279 H HA -0.174 4.359 4.556 -0.040 0.000 0.298 279 H C 1.995 177.268 175.328 -0.092 0.000 1.087 279 H CA 1.707 57.683 56.048 -0.120 0.000 1.291 279 H CB 0.298 30.005 29.762 -0.091 0.000 1.369 279 H HN 0.295 nan 8.280 nan 0.000 0.492 280 E N 0.792 120.948 120.200 -0.074 0.000 2.204 280 E HA -0.101 4.223 4.350 -0.043 0.000 0.195 280 E C 2.437 178.984 176.600 -0.088 0.000 0.990 280 E CA 0.396 56.745 56.400 -0.085 0.000 0.821 280 E CB -0.136 29.547 29.700 -0.029 0.000 0.750 280 E HN 0.537 nan 8.360 nan 0.000 0.477 281 L N -0.219 120.963 121.223 -0.068 0.000 2.599 281 L HA 0.093 4.407 4.340 -0.043 0.000 0.230 281 L C 1.145 177.972 176.870 -0.072 0.000 1.141 281 L CA 0.363 55.174 54.840 -0.048 0.000 0.877 281 L CB -0.242 41.806 42.059 -0.020 0.000 1.009 281 L HN 0.174 nan 8.230 nan 0.000 0.447 282 G N 0.501 109.222 108.800 -0.132 0.000 2.221 282 G HA2 -0.286 3.648 3.960 -0.043 0.000 0.265 282 G HA3 -0.286 3.648 3.960 -0.043 0.000 0.265 282 G C 0.560 175.410 174.900 -0.083 0.000 1.041 282 G CA 0.242 45.264 45.100 -0.130 0.000 0.807 282 G HN 0.386 nan 8.290 nan 0.000 0.502 283 L N -1.018 120.160 121.223 -0.075 0.000 2.640 283 L HA 0.424 4.738 4.340 -0.043 0.000 0.230 283 L C 1.260 178.113 176.870 -0.028 0.000 1.123 283 L CA 0.005 54.824 54.840 -0.036 0.000 0.900 283 L CB 0.037 42.085 42.059 -0.017 0.000 1.146 283 L HN 0.210 nan 8.230 nan 0.000 0.484 284 L N -0.069 121.121 121.223 -0.056 0.000 2.334 284 L HA 0.473 4.787 4.340 -0.043 0.000 0.270 284 L C -0.270 176.620 176.870 0.034 0.000 1.018 284 L CA -0.791 54.032 54.840 -0.028 0.000 0.811 284 L CB 1.702 43.658 42.059 -0.171 0.000 1.271 284 L HN -0.168 nan 8.230 nan 0.000 0.443 285 K N 0.723 121.178 120.400 0.092 0.000 2.244 285 K HA 0.259 4.553 4.320 -0.043 0.000 0.260 285 K C -0.902 175.793 176.600 0.158 0.000 0.951 285 K CA -0.253 56.094 56.287 0.100 0.000 0.826 285 K CB 0.898 33.446 32.500 0.080 0.000 1.108 285 K HN 0.476 nan 8.250 nan 0.000 0.433 286 D N 2.619 123.094 120.400 0.126 0.000 2.735 286 D HA -0.255 4.359 4.640 -0.043 0.000 0.235 286 D C -1.139 175.271 176.300 0.183 0.000 1.175 286 D CA 1.082 55.156 54.000 0.124 0.000 0.683 286 D CB -0.998 39.863 40.800 0.101 0.000 1.008 286 D HN 0.591 nan 8.370 nan 0.000 0.416 287 H N -0.502 118.620 119.070 0.088 0.000 2.679 287 H HA 0.531 5.063 4.556 -0.041 0.000 0.360 287 H C -0.731 174.677 175.328 0.134 0.000 1.105 287 H CA -0.227 55.875 56.048 0.090 0.000 1.196 287 H CB 1.731 31.571 29.762 0.129 0.000 1.636 287 H HN 0.129 nan 8.280 nan 0.000 0.531 288 S N 4.136 119.586 115.700 -0.417 0.000 2.599 288 S HA 0.342 4.786 4.470 -0.043 0.000 0.294 288 S C 1.065 175.296 174.600 -0.614 0.000 1.094 288 S CA -0.936 57.100 58.200 -0.272 0.000 0.931 288 S CB 1.633 64.745 63.200 -0.146 0.000 1.093 288 S HN 0.595 nan 8.310 nan 0.000 0.488 289 L N 0.785 121.686 121.223 -0.536 0.000 2.093 289 L HA -0.017 4.297 4.340 -0.043 0.000 0.208 289 L C 2.549 179.273 176.870 -0.244 0.000 1.085 289 L CA 1.045 55.636 54.840 -0.414 0.000 0.755 289 L CB -0.492 41.381 42.059 -0.311 0.000 0.904 289 L HN 0.725 nan 8.230 nan 0.000 0.435 290 E N 0.453 120.540 120.200 -0.188 0.000 2.160 290 E HA -0.154 4.170 4.350 -0.043 0.000 0.195 290 E C 1.739 178.246 176.600 -0.156 0.000 0.991 290 E CA 1.351 57.672 56.400 -0.130 0.000 0.810 290 E CB -0.197 29.445 29.700 -0.095 0.000 0.742 290 E HN 0.472 nan 8.360 nan 0.000 0.466 291 G N 2.075 110.736 108.800 -0.232 0.000 3.702 291 G HA2 0.057 3.991 3.960 -0.043 0.000 0.288 291 G HA3 0.057 3.991 3.960 -0.043 0.000 0.288 291 G C 0.422 175.103 174.900 -0.364 0.000 1.193 291 G CA -0.545 44.416 45.100 -0.232 0.000 0.952 291 G HN 0.077 nan 8.290 nan 0.000 0.544 292 R N -1.308 118.984 120.500 -0.346 0.000 2.738 292 R HA 0.180 4.494 4.340 -0.043 0.000 0.268 292 R C 0.125 176.309 176.300 -0.193 0.000 1.062 292 R CA -0.195 55.682 56.100 -0.371 0.000 1.158 292 R CB 0.485 30.713 30.300 -0.120 0.000 1.046 292 R HN 0.111 nan 8.270 nan 0.000 0.493 293 Y N -0.064 120.269 120.300 0.056 0.000 2.397 293 Y HA 0.169 4.692 4.550 -0.045 0.000 0.292 293 Y C 0.381 176.141 175.900 -0.233 0.000 1.115 293 Y CA -0.017 58.009 58.100 -0.122 0.000 1.208 293 Y CB 0.051 38.385 38.460 -0.211 0.000 1.046 293 Y HN 0.334 nan 8.280 nan 0.000 0.552 294 F N 2.032 122.196 119.950 0.356 0.000 2.293 294 F HA 0.379 4.879 4.527 -0.044 0.000 0.370 294 F C 0.207 176.198 175.800 0.319 0.000 1.090 294 F CA -1.225 56.923 58.000 0.247 0.000 1.133 294 F CB 0.244 39.120 39.000 -0.206 0.000 1.360 294 F HN -0.080 nan 8.300 nan 0.000 0.489 295 Q N 1.131 121.278 119.800 0.578 0.000 2.180 295 Q HA 0.363 4.677 4.340 -0.043 0.000 0.241 295 Q C -0.577 175.752 176.000 0.547 0.000 0.970 295 Q CA -1.184 54.896 55.803 0.461 0.000 0.919 295 Q CB 1.161 30.081 28.738 0.303 0.000 1.222 295 Q HN 0.409 nan 8.270 nan 0.000 0.482 296 N N 1.531 120.444 118.700 0.355 0.000 2.482 296 N HA 0.275 4.989 4.740 -0.043 0.000 0.242 296 N C -1.478 174.200 175.510 0.280 0.000 1.100 296 N CA -0.127 53.084 53.050 0.268 0.000 0.946 296 N CB 0.027 38.617 38.487 0.171 0.000 1.227 296 N HN 0.438 nan 8.380 nan 0.000 0.508 297 Y N -1.018 119.253 120.300 -0.049 0.000 2.452 297 Y HA 0.428 4.963 4.550 -0.025 0.000 0.323 297 Y C -1.008 174.762 175.900 -0.216 0.000 1.244 297 Y CA -1.402 56.636 58.100 -0.103 0.000 1.158 297 Y CB -0.034 38.386 38.460 -0.067 0.000 1.332 297 Y HN 0.300 nan 8.280 nan 0.000 0.456 298 S N 2.283 117.837 115.700 -0.243 0.000 2.666 298 S HA 0.693 5.137 4.470 -0.043 0.000 0.279 298 S C -1.463 172.953 174.600 -0.307 0.000 1.149 298 S CA -0.573 57.401 58.200 -0.378 0.000 1.020 298 S CB 1.775 64.857 63.200 -0.197 0.000 1.127 298 S HN 1.128 nan 8.310 nan 0.000 0.537 299 Y N -0.348 119.712 120.300 -0.399 0.000 2.301 299 Y HA 0.481 5.005 4.550 -0.044 0.000 0.334 299 Y C 0.623 176.476 175.900 -0.078 0.000 1.158 299 Y CA -0.660 57.296 58.100 -0.240 0.000 1.266 299 Y CB 0.409 38.632 38.460 -0.396 0.000 1.153 299 Y HN 0.727 nan 8.280 nan 0.000 0.453 300 G N 2.815 111.544 108.800 -0.118 0.000 2.448 300 G HA2 0.006 3.939 3.960 -0.043 0.000 0.219 300 G HA3 0.006 3.939 3.960 -0.043 0.000 0.219 300 G C 0.880 175.788 174.900 0.013 0.000 1.127 300 G CA 0.467 45.544 45.100 -0.038 0.000 0.766 300 G HN 0.905 nan 8.290 nan 0.000 0.552 301 G N -0.925 107.782 108.800 -0.156 0.000 2.683 301 G HA2 0.379 4.313 3.960 -0.043 0.000 0.260 301 G HA3 0.379 4.313 3.960 -0.043 0.000 0.260 301 G C -0.738 174.376 174.900 0.357 0.000 1.238 301 G CA -0.198 44.917 45.100 0.024 0.000 0.934 301 G HN 0.245 nan 8.290 nan 0.000 0.534 302 V N 0.424 120.491 119.914 0.256 0.000 2.513 302 V HA 0.418 4.512 4.120 -0.043 0.000 0.299 302 V C 0.025 176.220 176.094 0.168 0.000 1.035 302 V CA -0.462 61.968 62.300 0.217 0.000 0.889 302 V CB 1.547 33.444 31.823 0.122 0.000 0.988 302 V HN 0.509 nan 8.190 nan 0.000 0.440 303 I N 3.882 124.527 120.570 0.125 0.000 2.378 303 I HA 0.351 4.495 4.170 -0.043 0.000 0.291 303 I C -0.204 176.000 176.117 0.145 0.000 0.992 303 I CA -0.682 60.669 61.300 0.087 0.000 1.154 303 I CB 1.793 39.798 38.000 0.009 0.000 1.315 303 I HN 0.498 nan 8.210 nan 0.000 0.448 304 Q N 5.117 124.928 119.800 0.018 0.000 2.296 304 Q HA 0.307 4.621 4.340 -0.043 0.000 0.262 304 Q C -0.878 175.188 176.000 0.110 0.000 0.981 304 Q CA 0.363 56.163 55.803 -0.006 0.000 0.905 304 Q CB 1.610 30.231 28.738 -0.194 0.000 1.186 304 Q HN 0.518 nan 8.270 nan 0.000 0.399 305 D N 0.183 120.652 120.400 0.115 0.000 2.713 305 D HA 0.098 4.712 4.640 -0.043 0.000 0.306 305 D C -0.276 176.032 176.300 0.013 0.000 1.299 305 D CA -0.455 53.638 54.000 0.156 0.000 0.823 305 D CB 1.020 42.020 40.800 0.332 0.000 1.353 305 D HN 0.180 nan 8.370 nan 0.000 0.447 306 D N -0.684 119.713 120.400 -0.005 0.000 2.311 306 D HA -0.161 4.452 4.640 -0.043 0.000 0.212 306 D C 1.557 177.788 176.300 -0.115 0.000 0.972 306 D CA 0.948 54.816 54.000 -0.221 0.000 0.887 306 D CB -0.095 40.450 40.800 -0.425 0.000 0.915 306 D HN 0.455 nan 8.370 nan 0.000 0.497 307 H N -0.207 118.760 119.070 -0.172 0.000 2.529 307 H HA 0.011 4.542 4.556 -0.043 0.000 0.277 307 H C 2.072 177.387 175.328 -0.021 0.000 0.999 307 H CA 0.035 56.029 56.048 -0.091 0.000 1.256 307 H CB -0.316 29.271 29.762 -0.291 0.000 1.402 307 H HN 0.067 nan 8.280 nan 0.000 0.566 308 I N 2.067 122.151 120.570 -0.810 0.000 2.151 308 I HA -0.151 3.993 4.170 -0.043 0.000 0.243 308 I C -0.518 175.419 176.117 -0.300 0.000 1.080 308 I CA 1.036 61.984 61.300 -0.587 0.000 1.339 308 I CB -1.984 35.758 38.000 -0.430 0.000 1.039 308 I HN 0.255 nan 8.210 nan 0.000 0.409 309 P HA -0.113 nan 4.420 nan 0.000 0.222 309 P C 1.725 178.766 177.300 -0.431 0.000 1.147 309 P CA 1.399 64.280 63.100 -0.365 0.000 0.790 309 P CB -0.087 31.325 31.700 -0.480 0.000 0.780 310 F N -1.354 118.491 119.950 -0.175 0.000 2.220 310 F HA 0.040 4.540 4.527 -0.044 0.000 0.290 310 F C 2.218 177.939 175.800 -0.132 0.000 1.080 310 F CA 0.430 58.358 58.000 -0.119 0.000 1.318 310 F CB -1.289 37.668 39.000 -0.071 0.000 1.063 310 F HN -0.222 nan 8.300 nan 0.000 0.498 311 L N 0.752 121.976 121.223 0.002 0.000 2.042 311 L HA -0.164 4.150 4.340 -0.043 0.000 0.210 311 L C 2.165 178.973 176.870 -0.105 0.000 1.076 311 L CA 1.848 56.621 54.840 -0.110 0.000 0.749 311 L CB -0.445 41.480 42.059 -0.223 0.000 0.893 311 L HN 0.003 nan 8.230 nan 0.000 0.432 312 R N -0.821 119.607 120.500 -0.121 0.000 2.339 312 R HA 0.035 4.349 4.340 -0.043 0.000 0.199 312 R C 1.291 177.539 176.300 -0.086 0.000 1.018 312 R CA 0.401 56.441 56.100 -0.100 0.000 1.036 312 R CB -0.100 30.134 30.300 -0.110 0.000 0.899 312 R HN 0.390 nan 8.270 nan 0.000 0.473 313 R N -0.544 119.904 120.500 -0.086 0.000 2.509 313 R HA 0.138 4.452 4.340 -0.043 0.000 0.300 313 R C 0.507 176.799 176.300 -0.014 0.000 0.985 313 R CA 0.414 56.474 56.100 -0.067 0.000 1.092 313 R CB 1.249 31.480 30.300 -0.116 0.000 1.237 313 R HN 0.294 nan 8.270 nan 0.000 0.546 314 G N 0.801 109.594 108.800 -0.011 0.000 2.141 314 G HA2 -0.237 3.697 3.960 -0.043 0.000 0.231 314 G HA3 -0.237 3.697 3.960 -0.043 0.000 0.231 314 G C 0.105 175.025 174.900 0.033 0.000 0.984 314 G CA -0.143 44.965 45.100 0.012 0.000 0.660 314 G HN 0.124 nan 8.290 nan 0.000 0.525 315 V N 1.730 121.670 119.914 0.044 0.000 2.530 315 V HA 0.425 4.519 4.120 -0.043 0.000 0.282 315 V C -1.482 174.620 176.094 0.014 0.000 1.048 315 V CA -1.331 61.009 62.300 0.066 0.000 0.997 315 V CB 1.446 33.353 31.823 0.139 0.000 0.987 315 V HN 0.122 nan 8.190 nan 0.000 0.477 316 P HA 0.275 nan 4.420 nan 0.000 0.276 316 P C -0.935 176.372 177.300 0.012 0.000 1.230 316 P CA 0.002 63.121 63.100 0.033 0.000 0.776 316 P CB 0.788 32.557 31.700 0.116 0.000 0.888 317 V N 4.535 124.437 119.914 -0.019 0.000 2.656 317 V HA 0.363 4.457 4.120 -0.043 0.000 0.307 317 V C -0.438 175.794 176.094 0.230 0.000 1.051 317 V CA -0.674 61.640 62.300 0.023 0.000 0.893 317 V CB 2.028 33.794 31.823 -0.096 0.000 0.999 317 V HN 0.314 nan 8.190 nan 0.000 0.426 318 L N 4.348 125.689 121.223 0.196 0.000 2.295 318 L HA 0.483 4.797 4.340 -0.043 0.000 0.281 318 L C -0.301 176.725 176.870 0.259 0.000 1.018 318 L CA 0.010 55.014 54.840 0.274 0.000 0.841 318 L CB 0.727 42.854 42.059 0.113 0.000 1.218 318 L HN 0.760 nan 8.230 nan 0.000 0.424 319 H N 6.155 125.371 119.070 0.244 0.000 2.741 319 H HA 0.333 4.864 4.556 -0.042 0.000 0.282 319 H C -0.607 174.861 175.328 0.233 0.000 1.122 319 H CA -0.700 55.395 56.048 0.079 0.000 1.293 319 H CB 0.729 30.338 29.762 -0.256 0.000 1.415 319 H HN 0.588 nan 8.280 nan 0.000 0.472 320 L N 8.205 129.578 121.223 0.251 0.000 2.466 320 L HA 0.257 4.571 4.340 -0.043 0.000 0.248 320 L C -0.246 176.809 176.870 0.309 0.000 1.240 320 L CA 0.079 55.012 54.840 0.155 0.000 1.180 320 L CB -0.296 41.690 42.059 -0.123 0.000 1.413 320 L HN 0.567 nan 8.230 nan 0.000 0.406 321 I N 2.945 123.679 120.570 0.273 0.000 2.465 321 I HA 0.534 4.678 4.170 -0.043 0.000 0.291 321 I C -2.325 173.898 176.117 0.177 0.000 1.014 321 I CA -2.217 59.142 61.300 0.098 0.000 1.093 321 I CB 3.149 40.912 38.000 -0.396 0.000 1.267 321 I HN 0.102 nan 8.210 nan 0.000 0.431 322 P HA 0.191 nan 4.420 nan 0.000 0.276 322 P C -1.357 175.938 177.300 -0.008 0.000 1.244 322 P CA -0.459 62.454 63.100 -0.312 0.000 0.801 322 P CB 1.385 32.779 31.700 -0.510 0.000 1.006 323 S N 1.444 117.120 115.700 -0.039 0.000 2.733 323 S HA 0.524 4.968 4.470 -0.043 0.000 0.294 323 S C -2.670 171.940 174.600 0.018 0.000 1.149 323 S CA -1.674 56.534 58.200 0.013 0.000 1.034 323 S CB 0.612 63.825 63.200 0.022 0.000 1.015 323 S HN 0.243 nan 8.310 nan 0.000 0.486 324 P HA 0.298 nan 4.420 nan 0.000 0.273 324 P C -0.382 176.928 177.300 0.016 0.000 1.250 324 P CA -0.459 62.578 63.100 -0.106 0.000 0.793 324 P CB 0.280 31.913 31.700 -0.112 0.000 1.011 325 F N -0.475 119.344 119.950 -0.220 0.000 2.440 325 F HA 0.267 4.770 4.527 -0.041 0.000 0.323 325 F C -1.359 174.382 175.800 -0.098 0.000 1.192 325 F CA -2.327 55.535 58.000 -0.231 0.000 1.252 325 F CB -2.031 36.653 39.000 -0.526 0.000 1.214 325 F HN 0.167 nan 8.300 nan 0.000 0.578 326 P HA 0.008 nan 4.420 nan 0.000 0.266 326 P C 0.503 177.922 177.300 0.198 0.000 1.193 326 P CA 0.282 63.475 63.100 0.155 0.000 0.770 326 P CB 0.452 32.255 31.700 0.172 0.000 0.836 327 E N 1.069 121.352 120.200 0.138 0.000 2.160 327 E HA -0.145 4.179 4.350 -0.043 0.000 0.195 327 E C 1.377 178.090 176.600 0.188 0.000 0.991 327 E CA 1.294 57.777 56.400 0.137 0.000 0.810 327 E CB -0.199 29.554 29.700 0.088 0.000 0.742 327 E HN 0.371 nan 8.360 nan 0.000 0.466 328 V N -1.765 118.266 119.914 0.195 0.000 3.630 328 V HA 0.008 4.102 4.120 -0.043 0.000 0.273 328 V C 0.477 176.751 176.094 0.300 0.000 1.248 328 V CA -0.420 62.001 62.300 0.202 0.000 1.170 328 V CB -1.377 30.538 31.823 0.153 0.000 0.899 328 V HN 0.231 nan 8.190 nan 0.000 0.457 329 W N 2.760 124.149 121.300 0.149 0.000 2.476 329 W HA 0.088 4.726 4.660 -0.037 0.000 0.338 329 W C 1.082 177.753 176.519 0.253 0.000 1.328 329 W CA 1.200 58.649 57.345 0.173 0.000 1.300 329 W CB -0.839 28.694 29.460 0.122 0.000 1.252 329 W HN 0.605 nan 8.180 nan 0.000 0.568 330 H N 2.421 121.303 119.070 -0.312 0.000 2.791 330 H HA -0.214 4.317 4.556 -0.042 0.000 0.302 330 H C -0.049 175.073 175.328 -0.343 0.000 1.198 330 H CA 0.779 56.509 56.048 -0.530 0.000 1.145 330 H CB -1.307 27.838 29.762 -1.028 0.000 1.385 330 H HN 0.343 nan 8.280 nan 0.000 0.409 331 T N 0.162 114.752 114.554 0.059 0.000 2.916 331 T HA 0.214 4.538 4.350 -0.043 0.000 0.292 331 T C 1.336 176.103 174.700 0.112 0.000 1.055 331 T CA -0.895 61.182 62.100 -0.038 0.000 1.009 331 T CB 1.455 70.356 68.868 0.056 0.000 1.118 331 T HN 0.101 nan 8.240 nan 0.000 0.497 332 M N 1.101 120.690 119.600 -0.019 0.000 2.539 332 M HA -0.013 4.441 4.480 -0.043 0.000 0.261 332 M C 0.784 177.118 176.300 0.057 0.000 1.069 332 M CA 1.079 56.420 55.300 0.069 0.000 1.081 332 M CB -0.713 31.913 32.600 0.044 0.000 1.412 332 M HN 0.488 nan 8.290 nan 0.000 0.482 333 D N 0.300 120.735 120.400 0.059 0.000 2.363 333 D HA -0.052 4.562 4.640 -0.043 0.000 0.226 333 D C 0.282 176.616 176.300 0.056 0.000 1.020 333 D CA 0.472 54.506 54.000 0.057 0.000 0.892 333 D CB -0.165 40.673 40.800 0.063 0.000 0.900 333 D HN 0.253 nan 8.370 nan 0.000 0.531 334 D N 1.520 121.957 120.400 0.062 0.000 2.551 334 D HA 0.012 4.626 4.640 -0.043 0.000 0.223 334 D C -0.159 176.085 176.300 -0.094 0.000 1.144 334 D CA -0.243 53.773 54.000 0.026 0.000 1.025 334 D CB -0.551 40.301 40.800 0.086 0.000 1.085 334 D HN 0.095 nan 8.370 nan 0.000 0.506 335 N N -0.317 118.361 118.700 -0.037 0.000 2.966 335 N HA 0.160 4.874 4.740 -0.043 0.000 0.314 335 N C 0.856 176.366 175.510 0.001 0.000 1.397 335 N CA -0.769 52.251 53.050 -0.050 0.000 0.776 335 N CB 0.535 39.006 38.487 -0.025 0.000 1.576 335 N HN 0.005 nan 8.380 nan 0.000 0.592 336 E N -0.397 119.813 120.200 0.017 0.000 2.077 336 E HA -0.278 4.046 4.350 -0.043 0.000 0.193 336 E C 1.162 177.867 176.600 0.175 0.000 0.989 336 E CA 1.259 57.721 56.400 0.102 0.000 0.800 336 E CB -0.005 29.769 29.700 0.123 0.000 0.746 336 E HN 0.744 nan 8.360 nan 0.000 0.452 337 E N 0.234 120.502 120.200 0.112 0.000 2.153 337 E HA -0.203 4.121 4.350 -0.043 0.000 0.194 337 E C 1.058 177.718 176.600 0.100 0.000 0.988 337 E CA 1.384 57.845 56.400 0.101 0.000 0.811 337 E CB -0.077 29.662 29.700 0.065 0.000 0.746 337 E HN 0.306 nan 8.360 nan 0.000 0.466 338 N N -0.176 118.580 118.700 0.093 0.000 2.336 338 N HA 0.134 4.848 4.740 -0.043 0.000 0.189 338 N C -0.371 175.205 175.510 0.111 0.000 1.113 338 N CA -0.365 52.738 53.050 0.089 0.000 0.858 338 N CB 0.353 38.885 38.487 0.075 0.000 0.970 338 N HN 0.077 nan 8.380 nan 0.000 0.471 339 L N 0.314 121.634 121.223 0.162 0.000 2.436 339 L HA 0.161 4.475 4.340 -0.043 0.000 0.265 339 L C 0.177 177.181 176.870 0.223 0.000 1.168 339 L CA -0.197 54.771 54.840 0.213 0.000 0.815 339 L CB 0.541 42.797 42.059 0.328 0.000 1.109 339 L HN 0.079 nan 8.230 nan 0.000 0.462 340 D N 1.757 122.276 120.400 0.198 0.000 2.472 340 D HA 0.046 4.660 4.640 -0.043 0.000 0.234 340 D C 0.718 177.129 176.300 0.186 0.000 1.088 340 D CA -0.191 53.897 54.000 0.147 0.000 0.882 340 D CB 1.192 42.055 40.800 0.106 0.000 1.037 340 D HN 0.613 nan 8.370 nan 0.000 0.520 341 E N 2.071 122.348 120.200 0.128 0.000 2.058 341 E HA -0.241 4.083 4.350 -0.043 0.000 0.194 341 E C 1.465 178.137 176.600 0.120 0.000 0.997 341 E CA 1.680 58.135 56.400 0.093 0.000 0.801 341 E CB 0.275 29.828 29.700 -0.246 0.000 0.746 341 E HN 0.476 nan 8.360 nan 0.000 0.450 342 S N -0.599 115.152 115.700 0.085 0.000 2.402 342 S HA -0.115 4.329 4.470 -0.043 0.000 0.229 342 S C 2.060 176.759 174.600 0.164 0.000 1.021 342 S CA 1.515 59.782 58.200 0.113 0.000 0.974 342 S CB -0.532 62.731 63.200 0.104 0.000 0.800 342 S HN 0.213 nan 8.310 nan 0.000 0.484 343 T N 2.761 117.412 114.554 0.161 0.000 2.777 343 T HA 0.136 4.460 4.350 -0.043 0.000 0.266 343 T C 1.706 176.448 174.700 0.071 0.000 1.040 343 T CA 1.486 63.665 62.100 0.133 0.000 1.141 343 T CB -0.465 68.432 68.868 0.048 0.000 0.868 343 T HN 0.422 nan 8.240 nan 0.000 0.444 344 I N 1.200 121.839 120.570 0.115 0.000 2.226 344 I HA -0.161 3.983 4.170 -0.043 0.000 0.245 344 I C 2.506 178.703 176.117 0.134 0.000 1.100 344 I CA 1.252 62.626 61.300 0.123 0.000 1.374 344 I CB -0.358 37.758 38.000 0.194 0.000 1.057 344 I HN 0.158 nan 8.210 nan 0.000 0.413 345 D N 1.167 121.661 120.400 0.157 0.000 2.104 345 D HA -0.203 4.411 4.640 -0.043 0.000 0.194 345 D C 1.913 178.290 176.300 0.129 0.000 0.994 345 D CA 1.538 55.620 54.000 0.136 0.000 0.830 345 D CB -0.142 40.730 40.800 0.121 0.000 0.959 345 D HN 0.168 nan 8.370 nan 0.000 0.452 346 N N -0.112 118.683 118.700 0.158 0.000 2.084 346 N HA -0.113 4.601 4.740 -0.043 0.000 0.190 346 N C 2.035 177.663 175.510 0.196 0.000 1.030 346 N CA 0.600 53.766 53.050 0.192 0.000 0.849 346 N CB -0.461 38.232 38.487 0.344 0.000 1.012 346 N HN 0.308 nan 8.380 nan 0.000 0.423 347 L N 0.800 122.118 121.223 0.159 0.000 2.141 347 L HA -0.099 4.215 4.340 -0.043 0.000 0.209 347 L C 1.787 178.720 176.870 0.105 0.000 1.094 347 L CA 0.706 55.625 54.840 0.131 0.000 0.763 347 L CB -0.339 41.745 42.059 0.041 0.000 0.908 347 L HN 0.126 nan 8.230 nan 0.000 0.437 348 N N 0.433 119.191 118.700 0.097 0.000 2.120 348 N HA -0.161 4.553 4.740 -0.043 0.000 0.188 348 N C 1.759 177.322 175.510 0.088 0.000 1.024 348 N CA 1.240 54.340 53.050 0.084 0.000 0.852 348 N CB -0.069 38.471 38.487 0.088 0.000 1.003 348 N HN 0.329 nan 8.380 nan 0.000 0.424 349 K N 0.492 120.949 120.400 0.096 0.000 2.057 349 K HA 0.004 4.297 4.320 -0.043 0.000 0.207 349 K C 2.108 178.767 176.600 0.098 0.000 1.049 349 K CA 0.818 57.158 56.287 0.089 0.000 0.931 349 K CB -0.130 32.417 32.500 0.078 0.000 0.714 349 K HN 0.147 nan 8.250 nan 0.000 0.440 350 I N 0.899 121.540 120.570 0.118 0.000 2.179 350 I HA -0.277 3.867 4.170 -0.043 0.000 0.242 350 I C 2.337 178.520 176.117 0.110 0.000 1.088 350 I CA 0.787 62.159 61.300 0.121 0.000 1.357 350 I CB -0.175 37.931 38.000 0.177 0.000 1.051 350 I HN 0.104 nan 8.210 nan 0.000 0.409 351 L N 0.431 121.704 121.223 0.084 0.000 2.056 351 L HA -0.221 4.093 4.340 -0.043 0.000 0.207 351 L C 2.490 179.441 176.870 0.136 0.000 1.078 351 L CA 1.818 56.699 54.840 0.068 0.000 0.749 351 L CB -0.558 41.509 42.059 0.014 0.000 0.901 351 L HN 0.214 nan 8.230 nan 0.000 0.433 352 Q N -1.332 118.534 119.800 0.111 0.000 2.084 352 Q HA -0.172 4.142 4.340 -0.043 0.000 0.202 352 Q C 2.197 178.270 176.000 0.122 0.000 0.978 352 Q CA 1.825 57.694 55.803 0.111 0.000 0.844 352 Q CB -0.247 28.544 28.738 0.089 0.000 0.898 352 Q HN 0.441 nan 8.270 nan 0.000 0.426 353 V N 0.541 120.527 119.914 0.120 0.000 2.343 353 V HA -0.256 3.838 4.120 -0.043 0.000 0.247 353 V C 1.880 178.054 176.094 0.132 0.000 1.051 353 V CA 1.811 64.175 62.300 0.106 0.000 1.036 353 V CB -0.588 31.292 31.823 0.095 0.000 0.654 353 V HN 0.339 nan 8.190 nan 0.000 0.451 354 F N 0.519 120.492 119.950 0.039 0.000 2.095 354 F HA -0.218 4.283 4.527 -0.043 0.000 0.298 354 F C 2.220 178.071 175.800 0.085 0.000 1.104 354 F CA 2.011 60.046 58.000 0.058 0.000 1.232 354 F CB -0.206 38.792 39.000 -0.004 0.000 0.987 354 F HN -0.040 nan 8.300 nan 0.000 0.475 355 V N 0.663 120.738 119.914 0.269 0.000 2.358 355 V HA -0.294 3.800 4.120 -0.043 0.000 0.246 355 V C 2.408 178.564 176.094 0.104 0.000 1.047 355 V CA 1.901 64.310 62.300 0.180 0.000 1.035 355 V CB -0.640 31.284 31.823 0.167 0.000 0.658 355 V HN 0.373 nan 8.190 nan 0.000 0.452 356 L N -0.383 120.893 121.223 0.088 0.000 2.046 356 L HA -0.189 4.125 4.340 -0.043 0.000 0.208 356 L C 2.586 179.489 176.870 0.054 0.000 1.077 356 L CA 1.697 56.579 54.840 0.069 0.000 0.747 356 L CB -0.653 41.440 42.059 0.055 0.000 0.896 356 L HN 0.389 nan 8.230 nan 0.000 0.432 357 E N -0.817 119.388 120.200 0.008 0.000 2.110 357 E HA -0.263 4.061 4.350 -0.043 0.000 0.193 357 E C 2.036 178.649 176.600 0.021 0.000 0.988 357 E CA 1.372 57.754 56.400 -0.031 0.000 0.804 357 E CB -0.154 29.505 29.700 -0.067 0.000 0.745 357 E HN 0.455 nan 8.360 nan 0.000 0.458 358 Y N 0.978 121.194 120.300 -0.139 0.000 2.200 358 Y HA -0.119 4.405 4.550 -0.044 0.000 0.290 358 Y C 1.884 177.900 175.900 0.193 0.000 1.137 358 Y CA 1.203 59.259 58.100 -0.073 0.000 1.163 358 Y CB 0.150 38.360 38.460 -0.418 0.000 0.988 358 Y HN -0.061 nan 8.280 nan 0.000 0.518 359 L N -0.879 120.507 121.223 0.271 0.000 2.599 359 L HA -0.035 4.279 4.340 -0.043 0.000 0.230 359 L C -0.063 176.940 176.870 0.221 0.000 1.141 359 L CA 0.438 55.392 54.840 0.190 0.000 0.877 359 L CB -0.533 41.595 42.059 0.115 0.000 1.009 359 L HN 0.312 nan 8.230 nan 0.000 0.447 360 H N -0.916 118.168 119.070 0.023 0.000 2.819 360 H HA -0.115 4.415 4.556 -0.044 0.000 0.315 360 H C -0.294 175.034 175.328 0.001 0.000 1.242 360 H CA 0.323 56.371 56.048 -0.000 0.000 1.157 360 H CB -2.004 27.758 29.762 0.001 0.000 1.451 360 H HN 0.206 nan 8.280 nan 0.000 0.430 361 L N 0.000 121.283 121.223 0.100 0.000 2.949 361 L HA 0.000 4.314 4.340 -0.043 0.000 0.249 361 L CA 0.000 54.874 54.840 0.056 0.000 0.813 361 L CB 0.000 42.088 42.059 0.049 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502